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 1dm0_1_F 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 0.000 174.691 174.700 -0.015 0.000 0.000 1 T CA 0.000 62.095 62.100 -0.009 0.000 0.000 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 2 P HA 0.314 nan 4.420 nan 0.000 0.284 2 P C -0.705 176.574 177.300 -0.036 0.000 1.253 2 P CA -0.379 62.708 63.100 -0.022 0.000 0.800 2 P CB 0.715 32.405 31.700 -0.017 0.000 0.961 3 D N 1.674 122.049 120.400 -0.042 0.000 2.443 3 D HA -0.045 4.594 4.640 -0.001 0.000 0.239 3 D C 0.510 176.771 176.300 -0.066 0.000 1.136 3 D CA -0.298 53.665 54.000 -0.062 0.000 0.879 3 D CB 1.119 41.882 40.800 -0.061 0.000 1.195 3 D HN 0.402 nan 8.370 nan 0.000 0.443 4 c N 2.772 121.317 118.600 -0.091 0.000 2.553 4 c HA 0.405 4.974 4.570 -0.001 0.000 0.447 4 c C 0.214 174.245 174.090 -0.100 0.000 1.351 4 c CA 0.146 56.421 56.329 -0.090 0.000 2.354 4 c CB 0.258 42.707 42.510 -0.102 0.000 2.905 4 c HN 0.534 nan 8.230 nan 0.000 0.554 5 V N 1.263 121.096 119.914 -0.134 0.000 3.087 5 V HA 0.664 4.783 4.120 -0.001 0.000 0.306 5 V C -1.312 174.695 176.094 -0.145 0.000 1.187 5 V CA 0.047 62.269 62.300 -0.131 0.000 0.999 5 V CB 2.510 34.242 31.823 -0.151 0.000 1.049 5 V HN 0.515 nan 8.190 nan 0.000 0.431 6 T N 3.045 117.528 114.554 -0.119 0.000 2.971 6 T HA 0.895 5.244 4.350 -0.001 0.000 0.304 6 T C -0.202 174.442 174.700 -0.093 0.000 1.038 6 T CA 0.042 62.075 62.100 -0.111 0.000 1.007 6 T CB 1.341 70.159 68.868 -0.083 0.000 1.055 6 T HN 1.566 nan 8.240 nan 0.000 0.451 7 G N 2.045 110.789 108.800 -0.094 0.000 2.345 7 G HA2 0.344 4.303 3.960 -0.001 0.000 0.285 7 G HA3 0.344 4.303 3.960 -0.001 0.000 0.285 7 G C -1.934 172.926 174.900 -0.068 0.000 1.297 7 G CA -1.002 44.056 45.100 -0.070 0.000 0.875 7 G HN 0.641 nan 8.290 nan 0.000 0.506 8 K N -0.473 119.898 120.400 -0.049 0.000 2.090 8 K HA 0.582 4.901 4.320 -0.001 0.000 0.249 8 K C -0.150 176.418 176.600 -0.055 0.000 0.995 8 K CA -0.677 55.589 56.287 -0.035 0.000 0.914 8 K CB 2.181 34.674 32.500 -0.012 0.000 1.057 8 K HN 0.260 nan 8.250 nan 0.000 0.462 9 V N 3.514 123.404 119.914 -0.040 0.000 2.415 9 V HA -0.029 4.091 4.120 -0.001 0.000 0.267 9 V C 1.374 177.438 176.094 -0.050 0.000 1.042 9 V CA 0.216 62.479 62.300 -0.061 0.000 1.000 9 V CB 0.411 32.229 31.823 -0.009 0.000 1.015 9 V HN 0.692 nan 8.190 nan 0.000 0.478 10 E N 3.876 124.012 120.200 -0.107 0.000 2.072 10 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 10 E C 0.068 176.691 176.600 0.039 0.000 0.985 10 E CA 1.360 57.732 56.400 -0.047 0.000 0.801 10 E CB 0.159 29.821 29.700 -0.062 0.000 0.750 10 E HN 0.868 nan 8.360 nan 0.000 0.452 11 Y N -2.407 117.884 120.300 -0.014 0.000 2.662 11 Y HA 0.463 5.012 4.550 -0.001 0.000 0.334 11 Y C -1.001 174.870 175.900 -0.049 0.000 1.185 11 Y CA -1.468 56.623 58.100 -0.016 0.000 1.074 11 Y CB 0.600 39.051 38.460 -0.015 0.000 1.330 11 Y HN -0.169 nan 8.280 nan 0.000 0.458 12 T N 0.021 114.685 114.554 0.183 0.000 2.893 12 T HA 0.706 5.056 4.350 -0.001 0.000 0.291 12 T C -1.361 173.368 174.700 0.049 0.000 1.028 12 T CA -1.174 60.909 62.100 -0.028 0.000 0.995 12 T CB 2.258 71.071 68.868 -0.091 0.000 1.051 12 T HN 0.660 nan 8.240 nan 0.000 0.470 13 K N 1.799 122.127 120.400 -0.120 0.000 2.413 13 K HA 0.302 4.621 4.320 -0.001 0.000 0.257 13 K C -1.641 174.884 176.600 -0.125 0.000 0.946 13 K CA -0.718 55.548 56.287 -0.035 0.000 0.823 13 K CB 2.010 34.503 32.500 -0.012 0.000 1.109 13 K HN 0.639 nan 8.250 nan 0.000 0.427 14 Y N 2.354 122.681 120.300 0.044 0.000 2.367 14 Y HA 0.174 4.723 4.550 -0.002 0.000 0.342 14 Y C 0.333 176.301 175.900 0.112 0.000 0.979 14 Y CA 0.118 58.325 58.100 0.179 0.000 1.161 14 Y CB 0.721 39.295 38.460 0.191 0.000 1.155 14 Y HN 0.597 nan 8.280 nan 0.000 0.503 15 N N 1.937 120.679 118.700 0.071 0.000 2.604 15 N HA 0.026 4.765 4.740 -0.001 0.000 0.297 15 N C 0.379 175.953 175.510 0.107 0.000 1.266 15 N CA -0.745 52.350 53.050 0.075 0.000 0.961 15 N CB 0.749 39.251 38.487 0.025 0.000 1.166 15 N HN 0.621 nan 8.380 nan 0.000 0.601 16 D N 0.880 121.325 120.400 0.075 0.000 2.077 16 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 16 D C 0.874 177.214 176.300 0.066 0.000 0.983 16 D CA 1.482 55.526 54.000 0.073 0.000 0.841 16 D CB -0.509 40.320 40.800 0.049 0.000 0.992 16 D HN 0.665 nan 8.370 nan 0.000 0.450 17 D N 0.054 120.478 120.400 0.040 0.000 2.408 17 D HA -0.221 4.418 4.640 -0.001 0.000 0.215 17 D C -0.040 176.284 176.300 0.040 0.000 0.982 17 D CA 1.197 55.214 54.000 0.029 0.000 0.962 17 D CB -0.422 40.380 40.800 0.004 0.000 0.872 17 D HN 0.170 nan 8.370 nan 0.000 0.490 18 D N -1.503 118.932 120.400 0.058 0.000 2.907 18 D HA -0.138 4.501 4.640 -0.001 0.000 0.226 18 D C -0.570 175.755 176.300 0.041 0.000 1.141 18 D CA 1.295 55.333 54.000 0.063 0.000 0.779 18 D CB -1.961 38.888 40.800 0.081 0.000 1.095 18 D HN 0.373 nan 8.370 nan 0.000 0.430 19 T N -0.245 114.328 114.554 0.032 0.000 2.912 19 T HA 0.669 5.018 4.350 -0.001 0.000 0.280 19 T C -0.117 174.644 174.700 0.102 0.000 0.989 19 T CA -0.558 61.574 62.100 0.054 0.000 0.995 19 T CB 1.505 70.360 68.868 -0.022 0.000 1.077 19 T HN 0.139 nan 8.240 nan 0.000 0.531 20 F N 1.281 121.199 119.950 -0.052 0.000 2.915 20 F HA 0.360 4.886 4.527 -0.001 0.000 0.350 20 F C -0.584 175.244 175.800 0.046 0.000 1.248 20 F CA -0.449 57.477 58.000 -0.122 0.000 1.084 20 F CB 0.945 39.806 39.000 -0.233 0.000 1.391 20 F HN 0.465 nan 8.300 nan 0.000 0.548 21 T N 5.564 119.964 114.554 -0.257 0.000 2.909 21 T HA 0.663 5.012 4.350 -0.001 0.000 0.286 21 T C -0.473 174.023 174.700 -0.340 0.000 1.002 21 T CA -0.405 61.615 62.100 -0.134 0.000 1.074 21 T CB 1.486 70.336 68.868 -0.030 0.000 0.984 21 T HN 0.560 nan 8.240 nan 0.000 0.495 22 V N 0.248 120.072 119.914 -0.150 0.000 2.962 22 V HA 0.834 4.954 4.120 -0.001 0.000 0.313 22 V C -0.840 175.087 176.094 -0.278 0.000 1.099 22 V CA -1.338 60.836 62.300 -0.210 0.000 0.971 22 V CB 2.001 33.777 31.823 -0.077 0.000 1.028 22 V HN 0.712 nan 8.190 nan 0.000 0.430 23 K N 2.226 122.350 120.400 -0.459 0.000 2.483 23 K HA 0.789 5.108 4.320 -0.001 0.000 0.256 23 K C -1.521 174.882 176.600 -0.327 0.000 0.961 23 K CA -0.357 55.643 56.287 -0.478 0.000 0.873 23 K CB 1.643 33.578 32.500 -0.942 0.000 1.107 23 K HN 0.785 nan 8.250 nan 0.000 0.432 24 V N 3.521 123.289 119.914 -0.243 0.000 2.823 24 V HA 0.738 4.857 4.120 -0.001 0.000 0.312 24 V C 0.817 176.815 176.094 -0.161 0.000 1.072 24 V CA 0.002 62.184 62.300 -0.197 0.000 0.937 24 V CB 1.243 32.931 31.823 -0.226 0.000 1.013 24 V HN 1.046 nan 8.190 nan 0.000 0.430 25 G N 3.068 111.796 108.800 -0.121 0.000 2.583 25 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.292 25 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.292 25 G C 0.204 175.060 174.900 -0.074 0.000 1.203 25 G CA 0.561 45.607 45.100 -0.090 0.000 0.987 25 G HN 1.099 nan 8.290 nan 0.000 0.554 26 D N 0.645 121.010 120.400 -0.059 0.000 2.593 26 D HA 0.287 4.927 4.640 -0.001 0.000 0.241 26 D C 0.150 176.431 176.300 -0.033 0.000 1.257 26 D CA 0.049 54.029 54.000 -0.034 0.000 0.828 26 D CB 0.484 41.273 40.800 -0.019 0.000 1.049 26 D HN 0.452 nan 8.370 nan 0.000 0.490 27 K N 0.801 121.162 120.400 -0.064 0.000 2.422 27 K HA 0.339 4.658 4.320 -0.001 0.000 0.251 27 K C -0.919 175.631 176.600 -0.084 0.000 0.933 27 K CA -0.559 55.696 56.287 -0.054 0.000 0.798 27 K CB 2.968 35.427 32.500 -0.068 0.000 1.238 27 K HN 0.006 nan 8.250 nan 0.000 0.428 28 E N 3.446 123.628 120.200 -0.030 0.000 2.073 28 E HA 0.332 4.681 4.350 -0.001 0.000 0.269 28 E C -1.018 175.611 176.600 0.048 0.000 0.917 28 E CA -0.339 56.048 56.400 -0.022 0.000 0.757 28 E CB 0.791 30.517 29.700 0.043 0.000 1.111 28 E HN 0.319 nan 8.360 nan 0.000 0.410 29 L N 4.650 125.904 121.223 0.051 0.000 2.354 29 L HA 0.575 4.915 4.340 -0.001 0.000 0.269 29 L C -0.388 176.662 176.870 0.300 0.000 1.005 29 L CA -1.169 53.756 54.840 0.142 0.000 0.819 29 L CB 0.966 43.049 42.059 0.040 0.000 1.311 29 L HN 0.470 nan 8.230 nan 0.000 0.423 30 F N -0.237 119.832 119.950 0.198 0.000 2.557 30 F HA 0.897 5.423 4.527 -0.001 0.000 0.336 30 F C -0.282 175.486 175.800 -0.053 0.000 1.058 30 F CA -0.874 57.209 58.000 0.139 0.000 0.988 30 F CB 1.835 40.865 39.000 0.051 0.000 1.275 30 F HN 0.339 nan 8.300 nan 0.000 0.488 31 T N 0.332 114.799 114.554 -0.145 0.000 2.942 31 T HA 0.341 4.691 4.350 -0.001 0.000 0.327 31 T C -0.762 173.924 174.700 -0.023 0.000 1.360 31 T CA -0.662 61.145 62.100 -0.487 0.000 1.055 31 T CB 1.178 69.464 68.868 -0.970 0.000 1.261 31 T HN 0.736 nan 8.240 nan 0.000 0.485 32 N N 1.567 120.236 118.700 -0.052 0.000 2.171 32 N HA 0.142 4.881 4.740 -0.001 0.000 0.212 32 N C 0.111 175.621 175.510 -0.001 0.000 1.184 32 N CA -0.306 52.763 53.050 0.032 0.000 0.888 32 N CB 0.462 39.006 38.487 0.094 0.000 1.038 32 N HN 0.401 nan 8.380 nan 0.000 0.517 33 R N 0.537 120.997 120.500 -0.066 0.000 2.758 33 R HA -0.062 4.278 4.340 -0.001 0.000 0.263 33 R C 0.441 176.795 176.300 0.090 0.000 1.010 33 R CA -0.192 55.912 56.100 0.008 0.000 1.114 33 R CB 0.285 30.571 30.300 -0.022 0.000 0.985 33 R HN 0.289 nan 8.270 nan 0.000 0.439 34 W N 3.843 125.110 121.300 -0.055 0.000 2.529 34 W HA -0.090 4.570 4.660 0.001 0.000 0.319 34 W C 0.155 176.652 176.519 -0.038 0.000 1.362 34 W CA 0.125 57.446 57.345 -0.041 0.000 1.348 34 W CB 0.122 29.566 29.460 -0.026 0.000 1.403 34 W HN 0.804 nan 8.180 nan 0.000 0.519 35 N N 2.758 121.216 118.700 -0.404 0.000 2.941 35 N HA -0.312 4.427 4.740 -0.001 0.000 0.201 35 N C 1.092 176.478 175.510 -0.208 0.000 0.944 35 N CA 1.666 54.456 53.050 -0.433 0.000 1.027 35 N CB -1.469 36.751 38.487 -0.445 0.000 0.992 35 N HN 0.589 nan 8.380 nan 0.000 0.585 36 L N 0.910 122.063 121.223 -0.117 0.000 2.141 36 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 36 L C 1.945 178.784 176.870 -0.051 0.000 1.094 36 L CA 1.677 56.504 54.840 -0.021 0.000 0.763 36 L CB -0.228 41.829 42.059 -0.003 0.000 0.908 36 L HN 0.432 nan 8.230 nan 0.000 0.437 37 Q N -1.488 118.150 119.800 -0.271 0.000 2.083 37 Q HA -0.193 4.146 4.340 -0.001 0.000 0.198 37 Q C 2.321 178.150 176.000 -0.284 0.000 0.969 37 Q CA 1.595 57.008 55.803 -0.650 0.000 0.838 37 Q CB -0.122 27.906 28.738 -1.184 0.000 0.900 37 Q HN 0.386 nan 8.270 nan 0.000 0.436 38 S N 0.936 116.524 115.700 -0.188 0.000 2.343 38 S HA -0.115 4.354 4.470 -0.001 0.000 0.219 38 S C 1.958 176.535 174.600 -0.038 0.000 1.033 38 S CA 0.948 59.091 58.200 -0.094 0.000 1.014 38 S CB -0.251 62.852 63.200 -0.162 0.000 0.915 38 S HN 0.280 nan 8.310 nan 0.000 0.435 39 L N 0.922 122.114 121.223 -0.053 0.000 2.127 39 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 39 L C 2.341 179.267 176.870 0.094 0.000 1.089 39 L CA 0.960 55.765 54.840 -0.058 0.000 0.757 39 L CB -0.388 41.614 42.059 -0.096 0.000 0.899 39 L HN 0.356 nan 8.230 nan 0.000 0.434 40 L N -0.907 120.448 121.223 0.220 0.000 2.217 40 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 40 L C 2.293 179.336 176.870 0.288 0.000 1.107 40 L CA 0.706 55.753 54.840 0.345 0.000 0.783 40 L CB -0.170 42.139 42.059 0.417 0.000 0.919 40 L HN 0.260 nan 8.230 nan 0.000 0.442 41 L N -1.520 119.854 121.223 0.250 0.000 2.201 41 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 41 L C 2.533 179.481 176.870 0.129 0.000 1.105 41 L CA 0.809 55.786 54.840 0.227 0.000 0.775 41 L CB -0.556 41.654 42.059 0.251 0.000 0.913 41 L HN 0.064 nan 8.230 nan 0.000 0.440 42 S N -0.157 115.591 115.700 0.080 0.000 2.387 42 S HA -0.053 4.417 4.470 -0.001 0.000 0.226 42 S C 2.273 176.907 174.600 0.057 0.000 1.026 42 S CA 0.996 59.216 58.200 0.034 0.000 0.972 42 S CB -0.215 62.968 63.200 -0.028 0.000 0.814 42 S HN 0.476 nan 8.310 nan 0.000 0.477 43 A N 1.177 124.065 122.820 0.114 0.000 1.933 43 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 43 A C 2.080 179.740 177.584 0.125 0.000 1.175 43 A CA 1.481 53.617 52.037 0.166 0.000 0.628 43 A CB -0.583 18.623 19.000 0.343 0.000 0.814 43 A HN 0.521 nan 8.150 nan 0.000 0.444 44 Q N -0.636 119.242 119.800 0.130 0.000 1.990 44 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 44 Q C 1.977 178.024 176.000 0.077 0.000 0.980 44 Q CA 1.648 57.512 55.803 0.101 0.000 0.832 44 Q CB -0.229 28.581 28.738 0.120 0.000 0.897 44 Q HN 0.638 nan 8.270 nan 0.000 0.427 45 I N 0.574 121.189 120.570 0.075 0.000 2.315 45 I HA -0.288 3.882 4.170 -0.001 0.000 0.251 45 I C 2.179 178.318 176.117 0.038 0.000 1.125 45 I CA 1.883 63.214 61.300 0.052 0.000 1.392 45 I CB -0.136 37.889 38.000 0.042 0.000 1.065 45 I HN 0.395 nan 8.210 nan 0.000 0.424 46 T N -3.350 111.227 114.554 0.038 0.000 3.054 46 T HA 0.417 4.767 4.350 -0.001 0.000 0.255 46 T C 1.366 176.085 174.700 0.032 0.000 1.035 46 T CA 0.251 62.368 62.100 0.027 0.000 0.941 46 T CB 0.668 69.547 68.868 0.018 0.000 1.026 46 T HN 0.460 nan 8.240 nan 0.000 0.533 47 G N 1.770 110.595 108.800 0.041 0.000 2.130 47 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 47 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 47 G C -0.034 174.891 174.900 0.043 0.000 0.999 47 G CA -0.068 45.055 45.100 0.038 0.000 0.686 47 G HN 0.545 nan 8.290 nan 0.000 0.515 48 M N 0.833 120.472 119.600 0.065 0.000 2.240 48 M HA 0.338 4.818 4.480 -0.001 0.000 0.333 48 M C 0.891 177.227 176.300 0.059 0.000 1.110 48 M CA 0.474 55.822 55.300 0.081 0.000 1.173 48 M CB 0.625 33.317 32.600 0.153 0.000 1.458 48 M HN 0.110 nan 8.290 nan 0.000 0.458 49 T N 2.355 116.932 114.554 0.039 0.000 2.889 49 T HA 0.551 4.901 4.350 -0.001 0.000 0.291 49 T C -0.569 174.120 174.700 -0.019 0.000 0.995 49 T CA -0.632 61.467 62.100 -0.001 0.000 1.092 49 T CB 0.752 69.616 68.868 -0.006 0.000 0.954 49 T HN 0.566 nan 8.240 nan 0.000 0.506 50 V N 0.858 120.715 119.914 -0.094 0.000 3.114 50 V HA 0.868 4.987 4.120 -0.001 0.000 0.308 50 V C -0.648 175.314 176.094 -0.219 0.000 1.168 50 V CA -0.915 61.260 62.300 -0.208 0.000 1.015 50 V CB 2.239 33.857 31.823 -0.342 0.000 1.050 50 V HN 0.777 nan 8.190 nan 0.000 0.433 51 T N 4.162 118.563 114.554 -0.254 0.000 2.824 51 T HA 0.685 5.034 4.350 -0.001 0.000 0.282 51 T C -0.341 174.192 174.700 -0.278 0.000 0.993 51 T CA -0.210 61.758 62.100 -0.220 0.000 0.967 51 T CB 1.214 69.991 68.868 -0.153 0.000 0.960 51 T HN 0.691 nan 8.240 nan 0.000 0.441 52 I N 3.302 123.688 120.570 -0.306 0.000 2.321 52 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 52 I C 0.175 176.163 176.117 -0.214 0.000 0.998 52 I CA -0.869 60.209 61.300 -0.370 0.000 1.227 52 I CB 1.287 38.886 38.000 -0.668 0.000 1.368 52 I HN 0.392 nan 8.210 nan 0.000 0.466 53 K N 4.030 124.359 120.400 -0.119 0.000 2.130 53 K HA 0.714 5.033 4.320 -0.001 0.000 0.268 53 K C -0.319 176.261 176.600 -0.034 0.000 0.983 53 K CA -0.470 55.775 56.287 -0.069 0.000 0.893 53 K CB 2.034 34.507 32.500 -0.046 0.000 1.066 53 K HN 0.561 nan 8.250 nan 0.000 0.450 54 T N 0.974 115.504 114.554 -0.040 0.000 2.843 54 T HA 0.172 4.521 4.350 -0.001 0.000 0.337 54 T C -0.934 173.745 174.700 -0.035 0.000 1.754 54 T CA -0.710 61.371 62.100 -0.031 0.000 1.052 54 T CB 0.834 69.680 68.868 -0.036 0.000 1.588 54 T HN 0.693 nan 8.240 nan 0.000 0.493 55 N N 0.787 119.472 118.700 -0.026 0.000 2.250 55 N HA 0.345 5.084 4.740 -0.001 0.000 0.190 55 N C 0.734 176.245 175.510 0.001 0.000 1.116 55 N CA 0.232 53.278 53.050 -0.007 0.000 0.881 55 N CB 0.708 39.198 38.487 0.006 0.000 1.006 55 N HN 0.566 nan 8.380 nan 0.000 0.491 56 A N 0.392 123.181 122.820 -0.052 0.000 2.988 56 A HA 0.191 4.511 4.320 -0.001 0.000 0.288 56 A C 0.110 177.452 177.584 -0.403 0.000 1.385 56 A CA -0.440 51.514 52.037 -0.138 0.000 1.001 56 A CB -0.789 18.131 19.000 -0.133 0.000 1.071 56 A HN 0.423 nan 8.150 nan 0.000 0.608 57 c N 2.693 121.191 118.600 -0.170 0.000 2.485 57 c HA 0.570 5.140 4.570 -0.001 0.000 0.408 57 c C -0.024 174.027 174.090 -0.065 0.000 1.034 57 c CA -0.003 56.239 56.329 -0.146 0.000 1.267 57 c CB -2.532 39.946 42.510 -0.054 0.000 1.703 57 c HN 0.820 nan 8.230 nan 0.000 0.530 58 H N 0.841 119.920 119.070 0.016 0.000 3.005 58 H HA 0.359 4.914 4.556 -0.001 0.000 0.311 58 H C -0.888 174.466 175.328 0.043 0.000 1.366 58 H CA -0.905 55.156 56.048 0.021 0.000 1.210 58 H CB -0.598 29.179 29.762 0.026 0.000 1.894 58 H HN 0.284 nan 8.280 nan 0.000 0.520 59 N N 0.411 119.248 118.700 0.228 0.000 2.357 59 N HA 0.340 5.079 4.740 -0.001 0.000 0.257 59 N C 1.401 177.087 175.510 0.294 0.000 1.250 59 N CA 2.316 55.476 53.050 0.183 0.000 0.862 59 N CB 0.402 38.968 38.487 0.132 0.000 1.066 59 N HN 1.154 nan 8.380 nan 0.000 0.468 60 G N 0.198 109.144 108.800 0.244 0.000 2.213 60 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.236 60 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.236 60 G C 0.530 175.658 174.900 0.380 0.000 0.991 60 G CA -0.187 45.093 45.100 0.299 0.000 0.629 60 G HN 0.899 nan 8.290 nan 0.000 0.517 61 G N 0.641 109.503 108.800 0.103 0.000 2.491 61 G HA2 0.599 4.559 3.960 -0.001 0.000 0.238 61 G HA3 0.599 4.559 3.960 -0.001 0.000 0.238 61 G C 0.667 175.487 174.900 -0.134 0.000 1.277 61 G CA 0.746 45.754 45.100 -0.154 0.000 0.851 61 G HN 1.252 nan 8.290 nan 0.000 0.573 62 G N -0.375 108.191 108.800 -0.391 0.000 2.437 62 G HA2 0.749 4.708 3.960 -0.001 0.000 0.319 62 G HA3 0.749 4.708 3.960 -0.001 0.000 0.319 62 G C -0.885 173.765 174.900 -0.418 0.000 1.158 62 G CA -0.675 43.780 45.100 -1.075 0.000 0.899 62 G HN 1.090 nan 8.290 nan 0.000 0.502 63 F N -0.897 118.749 119.950 -0.506 0.000 2.654 63 F HA 0.651 5.178 4.527 0.000 0.000 0.308 63 F C 0.363 176.043 175.800 -0.199 0.000 1.108 63 F CA -0.620 57.214 58.000 -0.276 0.000 0.957 63 F CB 1.883 40.746 39.000 -0.229 0.000 1.309 63 F HN 0.513 nan 8.300 nan 0.000 0.446 64 S N -0.754 114.874 115.700 -0.120 0.000 2.679 64 S HA 0.350 4.819 4.470 -0.001 0.000 0.258 64 S C -0.282 174.346 174.600 0.046 0.000 1.068 64 S CA -0.159 57.962 58.200 -0.132 0.000 1.115 64 S CB -0.156 62.985 63.200 -0.098 0.000 1.078 64 S HN 0.714 nan 8.310 nan 0.000 0.603 65 E N 0.876 121.157 120.200 0.134 0.000 2.191 65 E HA 0.689 5.039 4.350 -0.001 0.000 0.274 65 E C -1.648 175.010 176.600 0.097 0.000 0.948 65 E CA -0.745 55.713 56.400 0.096 0.000 0.802 65 E CB 2.138 31.863 29.700 0.041 0.000 1.137 65 E HN 0.213 nan 8.360 nan 0.000 0.397 66 V N 4.061 123.971 119.914 -0.006 0.000 2.823 66 V HA 0.273 4.392 4.120 -0.001 0.000 0.296 66 V C -0.873 175.050 176.094 -0.286 0.000 1.250 66 V CA -0.666 61.511 62.300 -0.205 0.000 0.939 66 V CB 1.495 33.159 31.823 -0.265 0.000 1.062 66 V HN 0.563 nan 8.190 nan 0.000 0.433 67 I N 4.153 124.534 120.570 -0.314 0.000 2.437 67 I HA 0.532 4.701 4.170 -0.001 0.000 0.298 67 I C -0.861 175.071 176.117 -0.309 0.000 0.984 67 I CA -0.169 61.017 61.300 -0.190 0.000 1.214 67 I CB 1.363 39.309 38.000 -0.091 0.000 1.365 67 I HN 0.432 nan 8.210 nan 0.000 0.469 68 F N 5.018 124.965 119.950 -0.005 0.000 2.325 68 F HA 0.500 5.026 4.527 -0.001 0.000 0.369 68 F C 0.557 176.352 175.800 -0.007 0.000 1.095 68 F CA -0.653 57.343 58.000 -0.006 0.000 1.082 68 F CB 0.675 39.676 39.000 0.001 0.000 1.289 68 F HN 0.339 nan 8.300 nan 0.000 0.462 69 R N 0.000 120.578 120.500 0.130 0.000 2.786 69 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 69 R CA 0.000 56.150 56.100 0.083 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