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 2xsc_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.686 174.700 -0.024 0.000 0.000 1 T CA 0.000 62.089 62.100 -0.018 0.000 0.000 1 T CB 0.000 68.857 68.868 -0.019 0.000 0.000 2 P HA 0.330 nan 4.420 nan 0.000 0.275 2 P C -0.738 176.535 177.300 -0.045 0.000 1.228 2 P CA -0.330 62.752 63.100 -0.030 0.000 0.786 2 P CB 0.552 32.237 31.700 -0.026 0.000 0.927 3 D N 0.839 121.209 120.400 -0.049 0.000 2.488 3 D HA -0.045 4.599 4.640 0.007 0.000 0.238 3 D C 1.051 177.307 176.300 -0.073 0.000 1.138 3 D CA 0.007 53.967 54.000 -0.067 0.000 0.873 3 D CB 0.478 41.242 40.800 -0.060 0.000 1.183 3 D HN 0.375 nan 8.370 nan 0.000 0.458 4 c N 2.827 121.366 118.600 -0.101 0.000 2.406 4 c HA 0.406 4.980 4.570 0.007 0.000 0.343 4 c C 0.379 174.403 174.090 -0.111 0.000 1.397 4 c CA 0.142 56.408 56.329 -0.105 0.000 2.069 4 c CB 0.474 42.901 42.510 -0.137 0.000 2.374 4 c HN 0.441 nan 8.230 nan 0.000 0.545 5 V N 0.781 120.610 119.914 -0.142 0.000 3.077 5 V HA 0.519 4.643 4.120 0.007 0.000 0.299 5 V C -1.340 174.666 176.094 -0.147 0.000 1.276 5 V CA -0.014 62.205 62.300 -0.135 0.000 0.993 5 V CB 2.237 33.969 31.823 -0.151 0.000 1.076 5 V HN 0.436 nan 8.190 nan 0.000 0.434 6 T N 4.114 118.599 114.554 -0.115 0.000 2.881 6 T HA 0.925 5.279 4.350 0.007 0.000 0.290 6 T C -0.098 174.548 174.700 -0.090 0.000 1.000 6 T CA 0.203 62.239 62.100 -0.108 0.000 0.978 6 T CB 1.342 70.160 68.868 -0.083 0.000 0.997 6 T HN 1.548 nan 8.240 nan 0.000 0.443 7 G N 2.056 110.801 108.800 -0.090 0.000 2.323 7 G HA2 0.368 4.332 3.960 0.007 0.000 0.291 7 G HA3 0.368 4.332 3.960 0.007 0.000 0.291 7 G C -1.770 173.094 174.900 -0.059 0.000 1.278 7 G CA -0.950 44.111 45.100 -0.065 0.000 0.860 7 G HN 0.612 nan 8.290 nan 0.000 0.504 8 K N -0.361 120.015 120.400 -0.040 0.000 2.154 8 K HA 0.506 4.830 4.320 0.007 0.000 0.264 8 K C -0.013 176.561 176.600 -0.044 0.000 1.008 8 K CA -0.487 55.786 56.287 -0.024 0.000 0.937 8 K CB 1.866 34.364 32.500 -0.004 0.000 1.002 8 K HN 0.222 nan 8.250 nan 0.000 0.469 9 V N 3.875 123.774 119.914 -0.025 0.000 2.415 9 V HA -0.029 4.095 4.120 0.007 0.000 0.267 9 V C 1.200 177.274 176.094 -0.034 0.000 1.042 9 V CA 0.381 62.654 62.300 -0.044 0.000 1.000 9 V CB 0.355 32.186 31.823 0.013 0.000 1.015 9 V HN 0.790 nan 8.190 nan 0.000 0.478 10 E N 4.448 124.592 120.200 -0.094 0.000 2.112 10 E HA 0.033 4.387 4.350 0.007 0.000 0.190 10 E C -0.177 176.480 176.600 0.095 0.000 0.979 10 E CA 1.009 57.399 56.400 -0.016 0.000 0.814 10 E CB 0.309 29.989 29.700 -0.032 0.000 0.762 10 E HN 0.856 nan 8.360 nan 0.000 0.460 11 Y N -1.343 118.960 120.300 0.004 0.000 2.677 11 Y HA 0.441 4.993 4.550 0.004 0.000 0.334 11 Y C -0.805 175.080 175.900 -0.024 0.000 1.196 11 Y CA -1.379 56.723 58.100 0.002 0.000 1.059 11 Y CB 0.819 39.275 38.460 -0.006 0.000 1.315 11 Y HN -0.143 nan 8.280 nan 0.000 0.455 12 T N -0.521 114.139 114.554 0.177 0.000 2.916 12 T HA 0.741 5.095 4.350 0.007 0.000 0.292 12 T C -1.392 173.274 174.700 -0.057 0.000 1.064 12 T CA -1.010 61.045 62.100 -0.075 0.000 1.011 12 T CB 2.492 71.315 68.868 -0.076 0.000 1.152 12 T HN 0.936 nan 8.240 nan 0.000 0.510 13 K N 0.776 120.944 120.400 -0.387 0.000 2.553 13 K HA 0.368 4.692 4.320 0.007 0.000 0.250 13 K C -2.115 174.340 176.600 -0.243 0.000 0.953 13 K CA -0.828 55.365 56.287 -0.157 0.000 0.800 13 K CB 2.134 34.632 32.500 -0.003 0.000 1.243 13 K HN 0.775 nan 8.250 nan 0.000 0.435 14 Y N 4.238 124.513 120.300 -0.040 0.000 2.327 14 Y HA 0.321 4.874 4.550 0.006 0.000 0.336 14 Y C -0.410 175.543 175.900 0.088 0.000 1.035 14 Y CA -0.110 58.083 58.100 0.155 0.000 1.165 14 Y CB 0.768 39.388 38.460 0.268 0.000 1.181 14 Y HN 0.571 nan 8.280 nan 0.000 0.494 15 N N 3.884 122.439 118.700 -0.241 0.000 2.477 15 N HA 0.038 4.782 4.740 0.007 0.000 0.284 15 N C 0.297 175.733 175.510 -0.123 0.000 1.182 15 N CA -0.320 52.648 53.050 -0.137 0.000 0.949 15 N CB 1.346 39.726 38.487 -0.178 0.000 1.204 15 N HN 0.818 nan 8.380 nan 0.000 0.526 16 D N -0.068 120.319 120.400 -0.022 0.000 2.221 16 D HA -0.169 4.475 4.640 0.007 0.000 0.204 16 D C 0.472 176.774 176.300 0.002 0.000 0.982 16 D CA 1.148 55.166 54.000 0.031 0.000 0.857 16 D CB 0.094 40.907 40.800 0.023 0.000 0.934 16 D HN 0.570 nan 8.370 nan 0.000 0.475 17 D N -1.141 119.213 120.400 -0.076 0.000 2.325 17 D HA -0.029 4.615 4.640 0.007 0.000 0.225 17 D C 0.009 176.261 176.300 -0.081 0.000 1.096 17 D CA 0.115 54.071 54.000 -0.073 0.000 0.844 17 D CB -0.172 40.552 40.800 -0.128 0.000 0.925 17 D HN 0.110 nan 8.370 nan 0.000 0.513 18 D N -0.372 119.946 120.400 -0.138 0.000 3.077 18 D HA -0.160 4.484 4.640 0.007 0.000 0.212 18 D C 0.193 176.332 176.300 -0.268 0.000 1.125 18 D CA 1.434 55.348 54.000 -0.144 0.000 0.970 18 D CB -2.006 38.981 40.800 0.311 0.000 1.110 18 D HN 0.581 nan 8.370 nan 0.000 0.419 19 T N -2.331 112.040 114.554 -0.305 0.000 2.824 19 T HA 0.589 4.943 4.350 0.007 0.000 0.277 19 T C -0.139 174.499 174.700 -0.103 0.000 0.975 19 T CA -0.725 61.258 62.100 -0.196 0.000 0.966 19 T CB 1.841 70.602 68.868 -0.177 0.000 1.054 19 T HN 0.045 nan 8.240 nan 0.000 0.533 20 F N 0.399 120.293 119.950 -0.093 0.000 2.536 20 F HA 0.491 5.021 4.527 0.006 0.000 0.322 20 F C -0.325 175.547 175.800 0.120 0.000 1.144 20 F CA -0.505 57.500 58.000 0.008 0.000 0.924 20 F CB 1.918 40.960 39.000 0.071 0.000 1.181 20 F HN 0.719 nan 8.300 nan 0.000 0.438 21 T N 5.731 120.176 114.554 -0.182 0.000 2.875 21 T HA 0.626 4.980 4.350 0.007 0.000 0.284 21 T C -0.733 173.867 174.700 -0.167 0.000 0.995 21 T CA -0.450 61.629 62.100 -0.035 0.000 1.060 21 T CB 1.276 70.147 68.868 0.004 0.000 0.967 21 T HN 0.515 nan 8.240 nan 0.000 0.476 22 V N 0.866 120.768 119.914 -0.021 0.000 2.769 22 V HA 0.885 5.009 4.120 0.007 0.000 0.312 22 V C -0.786 175.145 176.094 -0.273 0.000 1.061 22 V CA -1.272 60.947 62.300 -0.136 0.000 0.931 22 V CB 1.927 33.732 31.823 -0.031 0.000 1.010 22 V HN 0.626 nan 8.190 nan 0.000 0.433 23 K N 3.025 123.117 120.400 -0.513 0.000 2.367 23 K HA 0.760 5.084 4.320 0.007 0.000 0.263 23 K C -1.493 174.896 176.600 -0.352 0.000 1.000 23 K CA -0.441 55.515 56.287 -0.552 0.000 0.891 23 K CB 1.249 33.054 32.500 -1.158 0.000 1.117 23 K HN 0.787 nan 8.250 nan 0.000 0.443 24 V N 4.222 123.988 119.914 -0.246 0.000 2.638 24 V HA 0.699 4.823 4.120 0.007 0.000 0.306 24 V C 0.825 176.832 176.094 -0.146 0.000 1.052 24 V CA -0.062 62.125 62.300 -0.188 0.000 0.885 24 V CB 0.996 32.695 31.823 -0.207 0.000 0.999 24 V HN 1.016 nan 8.190 nan 0.000 0.424 25 G N 4.461 113.198 108.800 -0.106 0.000 2.622 25 G HA2 -0.297 3.667 3.960 0.007 0.000 0.307 25 G HA3 -0.297 3.667 3.960 0.007 0.000 0.307 25 G C 0.397 175.259 174.900 -0.064 0.000 1.226 25 G CA 0.745 45.799 45.100 -0.076 0.000 0.997 25 G HN 1.094 nan 8.290 nan 0.000 0.551 26 D N 0.885 121.253 120.400 -0.054 0.000 2.424 26 D HA 0.220 4.864 4.640 0.007 0.000 0.220 26 D C 0.402 176.682 176.300 -0.034 0.000 1.150 26 D CA 0.283 54.264 54.000 -0.032 0.000 0.831 26 D CB 0.205 40.995 40.800 -0.017 0.000 0.981 26 D HN 0.452 nan 8.370 nan 0.000 0.500 27 K N 0.753 121.113 120.400 -0.066 0.000 2.270 27 K HA 0.348 4.672 4.320 0.007 0.000 0.255 27 K C -0.429 176.118 176.600 -0.089 0.000 0.936 27 K CA -0.526 55.721 56.287 -0.066 0.000 0.809 27 K CB 2.545 34.991 32.500 -0.090 0.000 1.131 27 K HN 0.055 nan 8.250 nan 0.000 0.427 28 E N 3.188 123.364 120.200 -0.040 0.000 2.146 28 E HA 0.338 4.692 4.350 0.007 0.000 0.282 28 E C -0.812 175.792 176.600 0.008 0.000 0.989 28 E CA -0.389 55.995 56.400 -0.027 0.000 0.799 28 E CB 0.877 30.605 29.700 0.047 0.000 1.088 28 E HN 0.301 nan 8.360 nan 0.000 0.397 29 L N 3.896 125.126 121.223 0.011 0.000 2.354 29 L HA 0.579 4.923 4.340 0.007 0.000 0.264 29 L C -0.554 176.501 176.870 0.308 0.000 1.008 29 L CA -1.191 53.705 54.840 0.095 0.000 0.819 29 L CB 1.154 43.187 42.059 -0.043 0.000 1.339 29 L HN 0.458 nan 8.230 nan 0.000 0.420 30 F N -0.786 119.288 119.950 0.206 0.000 2.579 30 F HA 0.869 5.399 4.527 0.006 0.000 0.324 30 F C -0.358 175.326 175.800 -0.194 0.000 1.058 30 F CA -0.671 57.381 58.000 0.086 0.000 0.944 30 F CB 1.948 40.934 39.000 -0.024 0.000 1.245 30 F HN 0.347 nan 8.300 nan 0.000 0.477 31 T N 1.066 115.467 114.554 -0.255 0.000 2.893 31 T HA 0.334 4.688 4.350 0.007 0.000 0.291 31 T C -0.077 174.537 174.700 -0.143 0.000 1.028 31 T CA -0.580 61.144 62.100 -0.626 0.000 0.995 31 T CB 1.001 69.193 68.868 -1.127 0.000 1.051 31 T HN 0.872 nan 8.240 nan 0.000 0.470 32 N N 2.210 120.783 118.700 -0.211 0.000 2.230 32 N HA 0.090 4.834 4.740 0.007 0.000 0.202 32 N C -0.110 175.109 175.510 -0.484 0.000 1.119 32 N CA -0.343 52.538 53.050 -0.281 0.000 0.851 32 N CB 0.195 38.569 38.487 -0.189 0.000 0.990 32 N HN 0.241 nan 8.380 nan 0.000 0.497 33 R N 0.773 121.057 120.500 -0.360 0.000 2.248 33 R HA 0.095 4.439 4.340 0.007 0.000 0.337 33 R C 0.318 176.518 176.300 -0.166 0.000 1.085 33 R CA -0.383 55.550 56.100 -0.279 0.000 0.934 33 R CB -0.529 29.673 30.300 -0.164 0.000 1.034 33 R HN 0.379 nan 8.270 nan 0.000 0.465 34 W N 1.984 123.271 121.300 -0.022 0.000 2.304 34 W HA -0.271 4.393 4.660 0.006 0.000 0.315 34 W C 1.694 178.186 176.519 -0.045 0.000 1.233 34 W CA 0.638 57.971 57.345 -0.020 0.000 1.261 34 W CB -0.216 29.241 29.460 -0.005 0.000 1.150 34 W HN 0.501 nan 8.180 nan 0.000 0.494 35 N N 0.269 119.096 118.700 0.211 0.000 2.289 35 N HA -0.119 4.625 4.740 0.007 0.000 0.184 35 N C 1.560 177.107 175.510 0.062 0.000 1.016 35 N CA 1.112 54.229 53.050 0.111 0.000 0.872 35 N CB -0.551 37.990 38.487 0.090 0.000 0.973 35 N HN 0.258 nan 8.380 nan 0.000 0.433 36 L N 0.953 122.205 121.223 0.048 0.000 2.478 36 L HA -0.060 4.284 4.340 0.007 0.000 0.223 36 L C 2.180 179.042 176.870 -0.013 0.000 1.140 36 L CA 0.398 55.282 54.840 0.074 0.000 0.842 36 L CB -0.062 42.051 42.059 0.089 0.000 0.953 36 L HN 0.163 nan 8.230 nan 0.000 0.452 37 Q N -0.536 119.162 119.800 -0.171 0.000 2.020 37 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 37 Q C 2.436 178.213 176.000 -0.371 0.000 0.982 37 Q CA 2.015 57.447 55.803 -0.618 0.000 0.838 37 Q CB -0.166 28.221 28.738 -0.585 0.000 0.899 37 Q HN 0.571 nan 8.270 nan 0.000 0.423 38 S N 0.540 116.149 115.700 -0.152 0.000 2.406 38 S HA -0.046 4.428 4.470 0.007 0.000 0.228 38 S C 2.019 176.607 174.600 -0.020 0.000 1.020 38 S CA 0.485 58.644 58.200 -0.068 0.000 0.965 38 S CB -0.417 62.757 63.200 -0.044 0.000 0.798 38 S HN 0.253 nan 8.310 nan 0.000 0.488 39 L N 0.671 121.891 121.223 -0.005 0.000 2.046 39 L HA -0.026 4.318 4.340 0.007 0.000 0.208 39 L C 2.655 179.613 176.870 0.145 0.000 1.077 39 L CA 1.255 56.089 54.840 -0.009 0.000 0.747 39 L CB -0.715 41.343 42.059 -0.000 0.000 0.896 39 L HN 0.306 nan 8.230 nan 0.000 0.432 40 L N -0.794 120.582 121.223 0.254 0.000 2.093 40 L HA -0.208 4.136 4.340 0.007 0.000 0.208 40 L C 2.537 179.586 176.870 0.299 0.000 1.085 40 L CA 0.593 55.651 54.840 0.364 0.000 0.755 40 L CB -0.366 41.965 42.059 0.454 0.000 0.904 40 L HN 0.225 nan 8.230 nan 0.000 0.435 41 L N -0.662 120.705 121.223 0.239 0.000 2.046 41 L HA -0.174 4.170 4.340 0.007 0.000 0.208 41 L C 2.619 179.573 176.870 0.139 0.000 1.077 41 L CA 1.721 56.692 54.840 0.218 0.000 0.747 41 L CB -0.448 41.718 42.059 0.178 0.000 0.896 41 L HN 0.091 nan 8.230 nan 0.000 0.432 42 S N -0.216 115.538 115.700 0.090 0.000 2.370 42 S HA -0.196 4.278 4.470 0.007 0.000 0.226 42 S C 2.112 176.755 174.600 0.072 0.000 1.033 42 S CA 1.146 59.377 58.200 0.051 0.000 1.011 42 S CB -0.678 62.518 63.200 -0.006 0.000 0.852 42 S HN 0.655 nan 8.310 nan 0.000 0.457 43 A N 1.280 124.172 122.820 0.121 0.000 1.908 43 A HA -0.234 4.090 4.320 0.007 0.000 0.218 43 A C 2.135 179.798 177.584 0.132 0.000 1.181 43 A CA 1.882 54.020 52.037 0.169 0.000 0.627 43 A CB -0.708 18.497 19.000 0.341 0.000 0.818 43 A HN 0.600 nan 8.150 nan 0.000 0.445 44 Q N -0.486 119.396 119.800 0.138 0.000 2.046 44 Q HA -0.109 4.235 4.340 0.007 0.000 0.200 44 Q C 1.990 178.043 176.000 0.089 0.000 0.975 44 Q CA 1.571 57.442 55.803 0.112 0.000 0.836 44 Q CB -0.239 28.580 28.738 0.135 0.000 0.896 44 Q HN 0.664 nan 8.270 nan 0.000 0.428 45 I N 0.940 121.562 120.570 0.087 0.000 2.208 45 I HA -0.248 3.926 4.170 0.007 0.000 0.245 45 I C 2.245 178.393 176.117 0.052 0.000 1.097 45 I CA 1.794 63.133 61.300 0.066 0.000 1.363 45 I CB -0.179 37.857 38.000 0.060 0.000 1.051 45 I HN 0.419 nan 8.210 nan 0.000 0.413 46 T N -2.487 112.098 114.554 0.051 0.000 3.086 46 T HA 0.309 4.663 4.350 0.007 0.000 0.250 46 T C 1.353 176.079 174.700 0.042 0.000 1.074 46 T CA 0.314 62.437 62.100 0.040 0.000 0.988 46 T CB 0.465 69.351 68.868 0.031 0.000 0.988 46 T HN 0.512 nan 8.240 nan 0.000 0.530 47 G N 1.940 110.771 108.800 0.051 0.000 2.171 47 G HA2 -0.222 3.742 3.960 0.007 0.000 0.238 47 G HA3 -0.222 3.742 3.960 0.007 0.000 0.238 47 G C -0.042 174.887 174.900 0.049 0.000 1.039 47 G CA 0.049 45.176 45.100 0.046 0.000 0.759 47 G HN 0.573 nan 8.290 nan 0.000 0.501 48 M N 0.318 119.959 119.600 0.069 0.000 2.226 48 M HA 0.354 4.838 4.480 0.007 0.000 0.324 48 M C 0.821 177.158 176.300 0.063 0.000 1.112 48 M CA 0.412 55.760 55.300 0.080 0.000 1.176 48 M CB 0.489 33.173 32.600 0.139 0.000 1.430 48 M HN 0.120 nan 8.290 nan 0.000 0.462 49 T N 2.045 116.627 114.554 0.048 0.000 2.837 49 T HA 0.522 4.876 4.350 0.007 0.000 0.285 49 T C -0.395 174.301 174.700 -0.008 0.000 0.984 49 T CA -0.762 61.344 62.100 0.010 0.000 1.049 49 T CB 0.805 69.673 68.868 -0.000 0.000 0.947 49 T HN 0.539 nan 8.240 nan 0.000 0.472 50 V N 1.014 120.885 119.914 -0.071 0.000 2.864 50 V HA 0.874 4.998 4.120 0.007 0.000 0.314 50 V C -0.347 175.633 176.094 -0.191 0.000 1.073 50 V CA -0.749 61.446 62.300 -0.175 0.000 0.956 50 V CB 2.186 33.852 31.823 -0.263 0.000 1.023 50 V HN 0.763 nan 8.190 nan 0.000 0.435 51 T N 5.355 119.769 114.554 -0.233 0.000 2.815 51 T HA 0.598 4.952 4.350 0.007 0.000 0.289 51 T C -0.465 174.078 174.700 -0.262 0.000 1.000 51 T CA -0.196 61.782 62.100 -0.202 0.000 0.958 51 T CB 0.817 69.602 68.868 -0.139 0.000 0.944 51 T HN 0.606 nan 8.240 nan 0.000 0.442 52 I N 3.694 124.084 120.570 -0.301 0.000 2.342 52 I HA 0.360 4.534 4.170 0.007 0.000 0.291 52 I C 0.463 176.436 176.117 -0.240 0.000 1.010 52 I CA -0.594 60.480 61.300 -0.377 0.000 1.308 52 I CB 0.935 38.566 38.000 -0.615 0.000 1.400 52 I HN 0.432 nan 8.210 nan 0.000 0.488 53 K N 4.089 124.394 120.400 -0.158 0.000 2.235 53 K HA 0.612 4.936 4.320 0.007 0.000 0.266 53 K C -0.277 176.289 176.600 -0.057 0.000 0.980 53 K CA -0.421 55.810 56.287 -0.092 0.000 0.849 53 K CB 2.061 34.526 32.500 -0.059 0.000 1.098 53 K HN 0.655 nan 8.250 nan 0.000 0.445 54 T N 0.877 115.393 114.554 -0.064 0.000 2.957 54 T HA 0.153 4.507 4.350 0.007 0.000 0.336 54 T C -0.109 174.562 174.700 -0.048 0.000 1.462 54 T CA -0.724 61.349 62.100 -0.045 0.000 1.073 54 T CB 0.968 69.809 68.868 -0.044 0.000 1.319 54 T HN 0.507 nan 8.240 nan 0.000 0.485 55 N N 1.682 120.362 118.700 -0.033 0.000 2.396 55 N HA 0.065 4.809 4.740 0.007 0.000 0.180 55 N C 0.991 176.500 175.510 -0.002 0.000 1.028 55 N CA 0.827 53.869 53.050 -0.013 0.000 0.893 55 N CB -0.073 38.413 38.487 -0.003 0.000 0.967 55 N HN 0.701 nan 8.380 nan 0.000 0.440 56 A N 0.524 123.315 122.820 -0.048 0.000 3.118 56 A HA 0.174 4.498 4.320 0.007 0.000 0.256 56 A C 0.278 177.688 177.584 -0.290 0.000 1.667 56 A CA -0.409 51.566 52.037 -0.103 0.000 1.338 56 A CB -0.817 18.089 19.000 -0.156 0.000 1.127 56 A HN 0.304 nan 8.150 nan 0.000 0.634 57 c N 3.186 121.738 118.600 -0.080 0.000 2.484 57 c HA 0.622 5.196 4.570 0.007 0.000 0.494 57 c C 0.117 174.202 174.090 -0.008 0.000 1.052 57 c CA -0.289 55.985 56.329 -0.091 0.000 1.307 57 c CB -2.518 39.969 42.510 -0.039 0.000 1.464 57 c HN 0.878 nan 8.230 nan 0.000 0.564 58 H N 0.198 119.257 119.070 -0.017 0.000 2.981 58 H HA 0.465 5.025 4.556 0.007 0.000 0.327 58 H C -0.768 174.565 175.328 0.010 0.000 1.342 58 H CA -0.929 55.116 56.048 -0.005 0.000 1.123 58 H CB -0.113 29.651 29.762 0.004 0.000 1.851 58 H HN 0.089 nan 8.280 nan 0.000 0.531 59 N N 0.304 119.110 118.700 0.177 0.000 2.412 59 N HA 0.277 5.021 4.740 0.007 0.000 0.258 59 N C 1.222 176.848 175.510 0.194 0.000 1.236 59 N CA 1.925 55.050 53.050 0.125 0.000 0.882 59 N CB 0.813 39.364 38.487 0.107 0.000 1.066 59 N HN 1.105 nan 8.380 nan 0.000 0.465 60 G N 0.810 109.690 108.800 0.133 0.000 2.159 60 G HA2 -0.210 3.754 3.960 0.007 0.000 0.256 60 G HA3 -0.210 3.754 3.960 0.007 0.000 0.256 60 G C 0.549 175.574 174.900 0.207 0.000 0.977 60 G CA 0.132 45.358 45.100 0.209 0.000 0.652 60 G HN 0.859 nan 8.290 nan 0.000 0.531 61 G N -0.098 108.632 108.800 -0.116 0.000 2.527 61 G HA2 0.661 4.625 3.960 0.007 0.000 0.248 61 G HA3 0.661 4.625 3.960 0.007 0.000 0.248 61 G C 0.601 175.296 174.900 -0.343 0.000 1.231 61 G CA 0.466 45.348 45.100 -0.364 0.000 0.838 61 G HN 1.195 nan 8.290 nan 0.000 0.570 62 G N -0.709 107.775 108.800 -0.528 0.000 2.410 62 G HA2 0.727 4.691 3.960 0.007 0.000 0.330 62 G HA3 0.727 4.691 3.960 0.007 0.000 0.330 62 G C -0.887 173.780 174.900 -0.390 0.000 1.142 62 G CA -0.636 43.865 45.100 -0.998 0.000 0.902 62 G HN 0.947 nan 8.290 nan 0.000 0.491 63 F N -1.018 118.627 119.950 -0.509 0.000 2.626 63 F HA 0.703 5.234 4.527 0.008 0.000 0.311 63 F C 0.414 176.085 175.800 -0.216 0.000 1.088 63 F CA -0.813 57.012 58.000 -0.291 0.000 0.949 63 F CB 1.918 40.776 39.000 -0.237 0.000 1.322 63 F HN 0.463 nan 8.300 nan 0.000 0.461 64 S N -1.787 113.868 115.700 -0.076 0.000 2.744 64 S HA 0.347 4.821 4.470 0.007 0.000 0.265 64 S C -0.518 174.107 174.600 0.042 0.000 1.065 64 S CA -0.322 57.809 58.200 -0.114 0.000 1.191 64 S CB -0.212 62.921 63.200 -0.110 0.000 1.150 64 S HN 0.686 nan 8.310 nan 0.000 0.646 65 E N 1.327 121.604 120.200 0.128 0.000 2.158 65 E HA 0.682 5.036 4.350 0.007 0.000 0.271 65 E C -1.554 175.084 176.600 0.062 0.000 0.911 65 E CA -0.768 55.680 56.400 0.079 0.000 0.767 65 E CB 2.442 32.156 29.700 0.024 0.000 1.120 65 E HN 0.114 nan 8.360 nan 0.000 0.405 66 V N 4.183 124.089 119.914 -0.013 0.000 2.760 66 V HA 0.415 4.539 4.120 0.007 0.000 0.309 66 V C -0.547 175.380 176.094 -0.279 0.000 1.077 66 V CA -0.717 61.451 62.300 -0.220 0.000 0.910 66 V CB 1.882 33.490 31.823 -0.359 0.000 1.008 66 V HN 0.603 nan 8.190 nan 0.000 0.424 67 I N 4.211 124.589 120.570 -0.320 0.000 2.354 67 I HA 0.480 4.654 4.170 0.007 0.000 0.292 67 I C -0.991 174.938 176.117 -0.314 0.000 0.989 67 I CA -0.221 60.958 61.300 -0.202 0.000 1.188 67 I CB 1.297 39.243 38.000 -0.090 0.000 1.342 67 I HN 0.422 nan 8.210 nan 0.000 0.457 68 F N 5.830 125.781 119.950 0.003 0.000 2.410 68 F HA 0.577 5.107 4.527 0.005 0.000 0.349 68 F C 0.681 176.481 175.800 0.000 0.000 1.117 68 F CA -0.430 57.572 58.000 0.003 0.000 1.104 68 F CB 0.885 39.893 39.000 0.013 0.000 1.122 68 F HN 0.348 nan 8.300 nan 0.000 0.483 69 R N 0.000 120.592 120.500 0.153 0.000 2.786 69 R HA 0.000 4.344 4.340 0.007 0.000 0.208 69 R CA 0.000 56.151 56.100 0.084 0.000 0.921 69 R CB 0.000 30.321 30.300 0.035 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535