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_D 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 62.094 62.100 -0.011 0.000 0.000 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 2 P HA 0.500 nan 4.420 nan 0.000 0.276 2 P C -0.901 176.380 177.300 -0.032 0.000 1.252 2 P CA -0.363 62.725 63.100 -0.020 0.000 0.802 2 P CB 0.546 32.238 31.700 -0.014 0.000 1.035 3 D N -0.386 119.993 120.400 -0.035 0.000 2.372 3 D HA 0.095 4.732 4.640 -0.004 0.000 0.243 3 D C 0.712 176.980 176.300 -0.054 0.000 1.121 3 D CA -0.069 53.901 54.000 -0.050 0.000 0.898 3 D CB 0.601 41.373 40.800 -0.047 0.000 1.202 3 D HN 0.317 nan 8.370 nan 0.000 0.428 4 c N 1.851 120.405 118.600 -0.075 0.000 2.756 4 c HA 0.433 5.001 4.570 -0.004 0.000 0.318 4 c C -0.375 173.664 174.090 -0.085 0.000 1.888 4 c CA 0.269 56.551 56.329 -0.079 0.000 2.168 4 c CB 0.056 42.506 42.510 -0.100 0.000 1.758 4 c HN 0.504 nan 8.230 nan 0.000 0.722 5 V N 0.070 119.914 119.914 -0.116 0.000 2.971 5 V HA 0.700 4.818 4.120 -0.004 0.000 0.309 5 V C -0.776 175.243 176.094 -0.125 0.000 1.130 5 V CA -0.106 62.128 62.300 -0.110 0.000 0.964 5 V CB 1.114 32.863 31.823 -0.123 0.000 1.029 5 V HN 0.375 nan 8.190 nan 0.000 0.427 6 T N 2.076 116.571 114.554 -0.099 0.000 2.863 6 T HA 0.969 5.317 4.350 -0.004 0.000 0.285 6 T C 0.208 174.855 174.700 -0.087 0.000 1.009 6 T CA 0.239 62.278 62.100 -0.101 0.000 0.989 6 T CB 1.535 70.356 68.868 -0.078 0.000 1.004 6 T HN 1.739 nan 8.240 nan 0.000 0.455 7 G N 1.745 110.492 108.800 -0.090 0.000 2.336 7 G HA2 0.376 4.333 3.960 -0.004 0.000 0.286 7 G HA3 0.376 4.333 3.960 -0.004 0.000 0.286 7 G C -1.883 172.981 174.900 -0.060 0.000 1.269 7 G CA -0.867 44.193 45.100 -0.066 0.000 0.873 7 G HN 0.627 nan 8.290 nan 0.000 0.494 8 K N -0.268 120.105 120.400 -0.044 0.000 2.110 8 K HA 0.586 4.904 4.320 -0.004 0.000 0.263 8 K C -0.074 176.500 176.600 -0.043 0.000 0.975 8 K CA -0.607 55.663 56.287 -0.028 0.000 0.895 8 K CB 2.142 34.637 32.500 -0.009 0.000 1.060 8 K HN 0.261 nan 8.250 nan 0.000 0.448 9 V N 3.757 123.654 119.914 -0.029 0.000 2.403 9 V HA -0.052 4.066 4.120 -0.004 0.000 0.265 9 V C 1.486 177.557 176.094 -0.038 0.000 1.034 9 V CA 0.484 62.757 62.300 -0.046 0.000 1.036 9 V CB 0.422 32.246 31.823 0.001 0.000 1.032 9 V HN 0.889 nan 8.190 nan 0.000 0.478 10 E N 3.956 124.102 120.200 -0.090 0.000 2.015 10 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 10 E C 0.022 176.652 176.600 0.049 0.000 0.991 10 E CA 1.410 57.789 56.400 -0.035 0.000 0.802 10 E CB 0.284 29.943 29.700 -0.068 0.000 0.759 10 E HN 0.830 nan 8.360 nan 0.000 0.447 11 Y N -1.755 118.545 120.300 -0.001 0.000 2.592 11 Y HA 0.449 4.997 4.550 -0.004 0.000 0.334 11 Y C -1.359 174.523 175.900 -0.030 0.000 1.136 11 Y CA -1.329 56.766 58.100 -0.008 0.000 1.042 11 Y CB 0.945 39.395 38.460 -0.018 0.000 1.325 11 Y HN -0.172 nan 8.280 nan 0.000 0.457 12 T N 0.985 115.628 114.554 0.148 0.000 2.863 12 T HA 0.629 4.977 4.350 -0.004 0.000 0.285 12 T C -1.250 173.378 174.700 -0.120 0.000 1.009 12 T CA -0.958 61.090 62.100 -0.087 0.000 0.989 12 T CB 2.227 71.097 68.868 0.003 0.000 1.004 12 T HN 0.815 nan 8.240 nan 0.000 0.455 13 K N 1.799 121.963 120.400 -0.393 0.000 2.471 13 K HA 0.366 4.684 4.320 -0.004 0.000 0.252 13 K C -1.905 174.440 176.600 -0.425 0.000 0.938 13 K CA -0.894 55.249 56.287 -0.240 0.000 0.796 13 K CB 1.989 34.471 32.500 -0.031 0.000 1.161 13 K HN 0.756 nan 8.250 nan 0.000 0.425 14 Y N 5.016 125.173 120.300 -0.238 0.000 2.404 14 Y HA 0.269 4.817 4.550 -0.004 0.000 0.344 14 Y C -0.380 175.502 175.900 -0.029 0.000 0.970 14 Y CA -0.550 57.532 58.100 -0.030 0.000 1.180 14 Y CB 0.466 39.004 38.460 0.129 0.000 1.138 14 Y HN 0.548 nan 8.280 nan 0.000 0.510 15 N N 3.998 122.576 118.700 -0.203 0.000 2.445 15 N HA -0.017 4.721 4.740 -0.004 0.000 0.264 15 N C 0.701 176.190 175.510 -0.034 0.000 1.227 15 N CA -0.030 52.964 53.050 -0.094 0.000 0.963 15 N CB 0.853 39.271 38.487 -0.116 0.000 1.188 15 N HN 0.811 nan 8.380 nan 0.000 0.491 16 D N 0.438 120.843 120.400 0.008 0.000 2.133 16 D HA -0.213 4.425 4.640 -0.004 0.000 0.195 16 D C 0.660 176.973 176.300 0.023 0.000 0.997 16 D CA 1.546 55.569 54.000 0.038 0.000 0.840 16 D CB -0.064 40.745 40.800 0.015 0.000 0.947 16 D HN 0.674 nan 8.370 nan 0.000 0.452 17 D N -1.223 119.164 120.400 -0.022 0.000 2.349 17 D HA -0.041 4.597 4.640 -0.004 0.000 0.224 17 D C -0.160 176.114 176.300 -0.044 0.000 1.029 17 D CA 0.364 54.359 54.000 -0.009 0.000 0.879 17 D CB -0.235 40.561 40.800 -0.007 0.000 0.906 17 D HN 0.141 nan 8.370 nan 0.000 0.528 18 D N -0.429 119.856 120.400 -0.192 0.000 2.914 18 D HA -0.132 4.506 4.640 -0.004 0.000 0.226 18 D C -0.360 175.681 176.300 -0.431 0.000 1.112 18 D CA 1.265 54.983 54.000 -0.470 0.000 0.778 18 D CB -2.151 38.403 40.800 -0.410 0.000 1.095 18 D HN 0.576 nan 8.370 nan 0.000 0.436 19 T N -3.051 111.330 114.554 -0.289 0.000 2.942 19 T HA 0.736 5.084 4.350 -0.004 0.000 0.289 19 T C -0.467 174.188 174.700 -0.075 0.000 1.044 19 T CA -0.894 61.152 62.100 -0.090 0.000 1.023 19 T CB 2.374 71.308 68.868 0.110 0.000 1.123 19 T HN 0.001 nan 8.240 nan 0.000 0.512 20 F N 0.786 120.661 119.950 -0.124 0.000 2.482 20 F HA 0.596 5.121 4.527 -0.004 0.000 0.331 20 F C -0.032 175.833 175.800 0.109 0.000 1.115 20 F CA -0.382 57.579 58.000 -0.066 0.000 0.955 20 F CB 2.233 41.200 39.000 -0.055 0.000 1.136 20 F HN 0.721 nan 8.300 nan 0.000 0.452 21 T N 5.073 119.560 114.554 -0.112 0.000 2.823 21 T HA 0.622 4.970 4.350 -0.004 0.000 0.279 21 T C -1.038 173.626 174.700 -0.061 0.000 0.998 21 T CA -0.461 61.669 62.100 0.049 0.000 0.994 21 T CB 1.524 70.415 68.868 0.038 0.000 0.960 21 T HN 0.335 nan 8.240 nan 0.000 0.448 22 V N 3.285 123.227 119.914 0.047 0.000 2.769 22 V HA 0.581 4.699 4.120 -0.004 0.000 0.312 22 V C -0.350 175.560 176.094 -0.307 0.000 1.061 22 V CA -0.875 61.355 62.300 -0.116 0.000 0.931 22 V CB 2.218 34.020 31.823 -0.034 0.000 1.010 22 V HN 0.737 nan 8.190 nan 0.000 0.433 23 K N 3.311 123.379 120.400 -0.553 0.000 2.521 23 K HA 0.646 4.964 4.320 -0.004 0.000 0.248 23 K C -1.721 174.688 176.600 -0.318 0.000 0.978 23 K CA -0.325 55.659 56.287 -0.505 0.000 0.947 23 K CB 1.420 33.420 32.500 -0.833 0.000 1.165 23 K HN 0.450 nan 8.250 nan 0.000 0.445 24 V N 4.508 124.285 119.914 -0.229 0.000 2.326 24 V HA 0.586 4.704 4.120 -0.004 0.000 0.281 24 V C 0.753 176.765 176.094 -0.137 0.000 1.015 24 V CA 0.257 62.451 62.300 -0.178 0.000 0.823 24 V CB 0.377 32.077 31.823 -0.205 0.000 1.009 24 V HN 1.113 nan 8.190 nan 0.000 0.436 25 G N 5.335 114.076 108.800 -0.098 0.000 2.520 25 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.248 25 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.248 25 G C 0.223 175.091 174.900 -0.053 0.000 1.161 25 G CA 0.305 45.364 45.100 -0.069 0.000 0.946 25 G HN 0.839 nan 8.290 nan 0.000 0.565 26 D N 0.756 121.132 120.400 -0.040 0.000 2.395 26 D HA 0.237 4.875 4.640 -0.004 0.000 0.213 26 D C 0.537 176.829 176.300 -0.015 0.000 1.110 26 D CA 0.365 54.354 54.000 -0.018 0.000 0.835 26 D CB 0.311 41.107 40.800 -0.006 0.000 0.965 26 D HN 0.441 nan 8.370 nan 0.000 0.505 27 K N 0.656 121.031 120.400 -0.040 0.000 2.208 27 K HA 0.380 4.698 4.320 -0.004 0.000 0.247 27 K C -0.515 176.053 176.600 -0.053 0.000 0.953 27 K CA -0.516 55.753 56.287 -0.031 0.000 0.837 27 K CB 2.459 34.929 32.500 -0.051 0.000 1.131 27 K HN 0.030 nan 8.250 nan 0.000 0.431 28 E N 3.461 123.656 120.200 -0.008 0.000 2.207 28 E HA 0.271 4.619 4.350 -0.004 0.000 0.250 28 E C -0.966 175.677 176.600 0.071 0.000 0.890 28 E CA -0.261 56.137 56.400 -0.003 0.000 0.749 28 E CB 0.540 30.274 29.700 0.057 0.000 1.193 28 E HN 0.399 nan 8.360 nan 0.000 0.423 29 L N 3.801 125.071 121.223 0.077 0.000 2.331 29 L HA 0.662 5.000 4.340 -0.004 0.000 0.268 29 L C -0.277 176.901 176.870 0.513 0.000 1.015 29 L CA -1.162 53.826 54.840 0.246 0.000 0.807 29 L CB 0.921 43.049 42.059 0.116 0.000 1.293 29 L HN 0.458 nan 8.230 nan 0.000 0.451 30 F N -1.582 118.566 119.950 0.330 0.000 2.643 30 F HA 0.831 5.356 4.527 -0.004 0.000 0.314 30 F C -0.689 174.923 175.800 -0.314 0.000 1.096 30 F CA -0.815 57.269 58.000 0.140 0.000 0.953 30 F CB 1.910 40.926 39.000 0.027 0.000 1.345 30 F HN 0.323 nan 8.300 nan 0.000 0.468 31 T N 0.767 114.959 114.554 -0.603 0.000 2.923 31 T HA 0.329 4.677 4.350 -0.004 0.000 0.311 31 T C -0.666 173.900 174.700 -0.223 0.000 1.183 31 T CA -0.588 61.007 62.100 -0.841 0.000 1.020 31 T CB 1.143 69.311 68.868 -1.166 0.000 1.165 31 T HN 0.949 nan 8.240 nan 0.000 0.482 32 N N 2.505 121.113 118.700 -0.152 0.000 2.234 32 N HA 0.067 4.805 4.740 -0.004 0.000 0.227 32 N C -0.412 175.200 175.510 0.171 0.000 1.151 32 N CA -0.602 52.495 53.050 0.079 0.000 0.865 32 N CB 0.408 38.972 38.487 0.128 0.000 1.066 32 N HN 0.333 nan 8.380 nan 0.000 0.515 33 R N 0.660 121.192 120.500 0.053 0.000 2.202 33 R HA 0.099 4.437 4.340 -0.004 0.000 0.334 33 R C 0.088 176.520 176.300 0.220 0.000 1.036 33 R CA -0.549 55.625 56.100 0.124 0.000 0.878 33 R CB 0.219 30.530 30.300 0.019 0.000 1.067 33 R HN 0.197 nan 8.270 nan 0.000 0.457 34 W N 1.670 122.937 121.300 -0.055 0.000 2.538 34 W HA -0.013 4.647 4.660 0.001 0.000 0.254 34 W C 1.263 177.742 176.519 -0.066 0.000 1.249 34 W CA 0.107 57.422 57.345 -0.051 0.000 1.253 34 W CB -0.464 28.986 29.460 -0.017 0.000 1.130 34 W HN 0.548 nan 8.180 nan 0.000 0.618 35 N N -0.249 118.537 118.700 0.144 0.000 2.376 35 N HA 0.000 4.738 4.740 -0.004 0.000 0.177 35 N C 1.666 177.187 175.510 0.019 0.000 1.024 35 N CA 0.794 53.883 53.050 0.066 0.000 0.893 35 N CB -0.409 38.114 38.487 0.060 0.000 0.980 35 N HN 0.223 nan 8.380 nan 0.000 0.439 36 L N 1.461 122.694 121.223 0.016 0.000 2.376 36 L HA -0.072 4.266 4.340 -0.004 0.000 0.219 36 L C 2.251 179.045 176.870 -0.127 0.000 1.133 36 L CA 0.469 55.337 54.840 0.047 0.000 0.816 36 L CB -0.334 41.808 42.059 0.137 0.000 0.933 36 L HN 0.144 nan 8.230 nan 0.000 0.449 37 Q N 0.402 119.991 119.800 -0.350 0.000 2.012 37 Q HA -0.284 4.053 4.340 -0.004 0.000 0.211 37 Q C 2.381 178.068 176.000 -0.522 0.000 1.009 37 Q CA 2.495 57.810 55.803 -0.813 0.000 0.866 37 Q CB -0.409 27.954 28.738 -0.626 0.000 0.945 37 Q HN 0.615 nan 8.270 nan 0.000 0.414 38 S N 0.089 115.655 115.700 -0.223 0.000 2.446 38 S HA 0.037 4.505 4.470 -0.004 0.000 0.225 38 S C 2.003 176.567 174.600 -0.060 0.000 1.016 38 S CA 0.228 58.369 58.200 -0.098 0.000 0.943 38 S CB -0.289 62.876 63.200 -0.060 0.000 0.786 38 S HN 0.258 nan 8.310 nan 0.000 0.508 39 L N 0.510 121.696 121.223 -0.061 0.000 2.131 39 L HA 0.055 4.392 4.340 -0.004 0.000 0.210 39 L C 2.425 179.338 176.870 0.072 0.000 1.092 39 L CA 1.028 55.816 54.840 -0.088 0.000 0.759 39 L CB -0.513 41.496 42.059 -0.083 0.000 0.903 39 L HN 0.333 nan 8.230 nan 0.000 0.435 40 L N -1.144 120.172 121.223 0.154 0.000 2.270 40 L HA -0.115 4.222 4.340 -0.004 0.000 0.210 40 L C 2.294 179.316 176.870 0.252 0.000 1.104 40 L CA 0.182 55.193 54.840 0.286 0.000 0.804 40 L CB 0.012 42.278 42.059 0.345 0.000 0.937 40 L HN 0.227 nan 8.230 nan 0.000 0.450 41 L N -1.075 120.254 121.223 0.177 0.000 2.131 41 L HA -0.048 4.289 4.340 -0.004 0.000 0.206 41 L C 2.543 179.482 176.870 0.115 0.000 1.087 41 L CA 1.435 56.386 54.840 0.185 0.000 0.767 41 L CB -0.340 41.825 42.059 0.177 0.000 0.917 41 L HN 0.024 nan 8.230 nan 0.000 0.441 42 S N -0.398 115.342 115.700 0.067 0.000 2.365 42 S HA -0.232 4.236 4.470 -0.004 0.000 0.225 42 S C 2.079 176.713 174.600 0.056 0.000 1.039 42 S CA 1.326 59.544 58.200 0.030 0.000 1.033 42 S CB -0.464 62.715 63.200 -0.034 0.000 0.887 42 S HN 0.640 nan 8.310 nan 0.000 0.447 43 A N 1.093 123.977 122.820 0.107 0.000 1.845 43 A HA -0.223 4.095 4.320 -0.004 0.000 0.215 43 A C 2.104 179.764 177.584 0.127 0.000 1.195 43 A CA 1.971 54.109 52.037 0.169 0.000 0.616 43 A CB -1.046 18.160 19.000 0.342 0.000 0.832 43 A HN 0.601 nan 8.150 nan 0.000 0.443 44 Q N -0.492 119.387 119.800 0.131 0.000 2.077 44 Q HA -0.212 4.126 4.340 -0.004 0.000 0.206 44 Q C 1.970 178.018 176.000 0.079 0.000 0.989 44 Q CA 2.113 57.975 55.803 0.099 0.000 0.853 44 Q CB -0.318 28.492 28.738 0.119 0.000 0.907 44 Q HN 0.671 nan 8.270 nan 0.000 0.418 45 I N 0.586 121.202 120.570 0.078 0.000 2.208 45 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 45 I C 2.171 178.316 176.117 0.045 0.000 1.097 45 I CA 1.804 63.139 61.300 0.058 0.000 1.363 45 I CB -0.140 37.890 38.000 0.050 0.000 1.051 45 I HN 0.433 nan 8.210 nan 0.000 0.413 46 T N -2.223 112.358 114.554 0.045 0.000 3.107 46 T HA 0.290 4.638 4.350 -0.004 0.000 0.249 46 T C 1.341 176.065 174.700 0.040 0.000 1.096 46 T CA 0.239 62.361 62.100 0.036 0.000 1.012 46 T CB 0.171 69.057 68.868 0.029 0.000 0.977 46 T HN 0.499 nan 8.240 nan 0.000 0.527 47 G N 2.131 110.959 108.800 0.047 0.000 2.272 47 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.280 47 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.280 47 G C 0.005 174.931 174.900 0.043 0.000 1.067 47 G CA 0.269 45.394 45.100 0.041 0.000 0.902 47 G HN 0.577 nan 8.290 nan 0.000 0.500 48 M N -0.239 119.399 119.600 0.064 0.000 2.163 48 M HA 0.362 4.840 4.480 -0.004 0.000 0.305 48 M C 0.742 177.073 176.300 0.051 0.000 1.166 48 M CA 0.246 55.590 55.300 0.074 0.000 1.132 48 M CB 0.653 33.337 32.600 0.139 0.000 1.413 48 M HN 0.111 nan 8.290 nan 0.000 0.478 49 T N 1.948 116.524 114.554 0.037 0.000 2.767 49 T HA 0.524 4.872 4.350 -0.004 0.000 0.284 49 T C -0.632 174.048 174.700 -0.034 0.000 0.973 49 T CA -0.712 61.385 62.100 -0.005 0.000 0.996 49 T CB 0.764 69.626 68.868 -0.010 0.000 0.927 49 T HN 0.524 nan 8.240 nan 0.000 0.456 50 V N 1.372 121.227 119.914 -0.098 0.000 2.588 50 V HA 0.736 4.854 4.120 -0.004 0.000 0.304 50 V C -0.136 175.828 176.094 -0.217 0.000 1.042 50 V CA -0.745 61.427 62.300 -0.213 0.000 0.877 50 V CB 1.729 33.381 31.823 -0.286 0.000 0.996 50 V HN 0.750 nan 8.190 nan 0.000 0.425 51 T N 6.280 120.696 114.554 -0.229 0.000 2.767 51 T HA 0.682 5.030 4.350 -0.004 0.000 0.288 51 T C -0.188 174.357 174.700 -0.259 0.000 0.963 51 T CA 0.079 62.060 62.100 -0.198 0.000 1.019 51 T CB 0.919 69.701 68.868 -0.142 0.000 0.923 51 T HN 0.636 nan 8.240 nan 0.000 0.468 52 I N 3.407 123.815 120.570 -0.270 0.000 2.336 52 I HA 0.352 4.520 4.170 -0.004 0.000 0.292 52 I C 0.215 176.218 176.117 -0.190 0.000 0.991 52 I CA -0.598 60.514 61.300 -0.314 0.000 1.227 52 I CB 1.278 38.968 38.000 -0.515 0.000 1.366 52 I HN 0.315 nan 8.210 nan 0.000 0.466 53 K N 4.034 124.362 120.400 -0.120 0.000 2.265 53 K HA 0.664 4.981 4.320 -0.004 0.000 0.267 53 K C -0.595 175.985 176.600 -0.034 0.000 0.994 53 K CA -0.359 55.888 56.287 -0.068 0.000 0.860 53 K CB 1.785 34.254 32.500 -0.051 0.000 1.099 53 K HN 0.520 nan 8.250 nan 0.000 0.448 54 T N 1.226 115.757 114.554 -0.039 0.000 2.830 54 T HA 0.217 4.565 4.350 -0.004 0.000 0.322 54 T C -0.246 174.436 174.700 -0.031 0.000 1.501 54 T CA -0.661 61.422 62.100 -0.029 0.000 1.036 54 T CB 1.156 70.004 68.868 -0.033 0.000 1.379 54 T HN 0.653 nan 8.240 nan 0.000 0.493 55 N N 0.756 119.443 118.700 -0.022 0.000 2.402 55 N HA 0.250 4.988 4.740 -0.004 0.000 0.174 55 N C 0.864 176.370 175.510 -0.006 0.000 1.027 55 N CA 0.245 53.292 53.050 -0.005 0.000 0.891 55 N CB 0.284 38.775 38.487 0.007 0.000 1.016 55 N HN 0.580 nan 8.380 nan 0.000 0.439 56 A N 0.695 123.483 122.820 -0.053 0.000 3.118 56 A HA 0.169 4.486 4.320 -0.004 0.000 0.256 56 A C -0.031 177.314 177.584 -0.399 0.000 1.667 56 A CA -0.230 51.709 52.037 -0.163 0.000 1.338 56 A CB -0.800 18.113 19.000 -0.145 0.000 1.127 56 A HN 0.397 nan 8.150 nan 0.000 0.634 57 c N 3.293 121.782 118.600 -0.185 0.000 2.756 57 c HA 0.545 5.113 4.570 -0.004 0.000 0.504 57 c C 0.033 174.065 174.090 -0.096 0.000 1.028 57 c CA -0.023 56.220 56.329 -0.144 0.000 1.167 57 c CB -2.517 39.967 42.510 -0.042 0.000 1.444 57 c HN 0.891 nan 8.230 nan 0.000 0.577 58 H N -0.244 118.848 119.070 0.038 0.000 2.969 58 H HA 0.292 4.845 4.556 -0.004 0.000 0.304 58 H C -0.707 174.660 175.328 0.064 0.000 1.400 58 H CA -0.949 55.123 56.048 0.040 0.000 1.182 58 H CB -0.555 29.230 29.762 0.037 0.000 1.865 58 H HN 0.100 nan 8.280 nan 0.000 0.512 59 N N 0.674 119.523 118.700 0.248 0.000 2.347 59 N HA 0.312 5.050 4.740 -0.004 0.000 0.278 59 N C 1.260 176.935 175.510 0.275 0.000 1.367 59 N CA 2.409 55.574 53.050 0.190 0.000 0.898 59 N CB 0.058 38.624 38.487 0.132 0.000 1.203 59 N HN 1.063 nan 8.380 nan 0.000 0.491 60 G N 0.785 109.725 108.800 0.233 0.000 2.218 60 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.216 60 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.216 60 G C 0.551 175.677 174.900 0.377 0.000 0.994 60 G CA -0.292 44.968 45.100 0.266 0.000 0.637 60 G HN 0.842 nan 8.290 nan 0.000 0.505 61 G N 0.471 109.330 108.800 0.098 0.000 2.554 61 G HA2 0.605 4.562 3.960 -0.004 0.000 0.238 61 G HA3 0.605 4.562 3.960 -0.004 0.000 0.238 61 G C 0.600 175.560 174.900 0.100 0.000 1.259 61 G CA 0.697 45.739 45.100 -0.097 0.000 0.843 61 G HN 1.270 nan 8.290 nan 0.000 0.582 62 G N -0.649 108.059 108.800 -0.153 0.000 2.441 62 G HA2 0.728 4.686 3.960 -0.004 0.000 0.334 62 G HA3 0.728 4.686 3.960 -0.004 0.000 0.334 62 G C -0.864 173.828 174.900 -0.346 0.000 1.161 62 G CA -0.760 43.860 45.100 -0.800 0.000 0.935 62 G HN 0.858 nan 8.290 nan 0.000 0.488 63 F N -1.157 118.530 119.950 -0.438 0.000 2.593 63 F HA 0.820 5.346 4.527 -0.003 0.000 0.320 63 F C 0.465 176.156 175.800 -0.181 0.000 1.060 63 F CA -1.265 56.590 58.000 -0.241 0.000 0.940 63 F CB 1.946 40.839 39.000 -0.178 0.000 1.268 63 F HN 0.287 nan 8.300 nan 0.000 0.475 64 S N -0.968 114.724 115.700 -0.014 0.000 2.670 64 S HA 0.099 4.567 4.470 -0.004 0.000 0.241 64 S C -0.399 174.242 174.600 0.068 0.000 1.077 64 S CA 0.087 58.265 58.200 -0.037 0.000 0.899 64 S CB 0.044 63.217 63.200 -0.046 0.000 0.835 64 S HN 0.778 nan 8.310 nan 0.000 0.481 65 E N 1.309 121.567 120.200 0.097 0.000 2.199 65 E HA 0.627 4.974 4.350 -0.004 0.000 0.265 65 E C -1.292 175.323 176.600 0.025 0.000 0.882 65 E CA -0.662 55.777 56.400 0.065 0.000 0.759 65 E CB 1.871 31.587 29.700 0.027 0.000 1.148 65 E HN -0.020 nan 8.360 nan 0.000 0.412 66 V N 3.805 123.696 119.914 -0.038 0.000 2.864 66 V HA 0.498 4.616 4.120 -0.004 0.000 0.314 66 V C -0.036 175.896 176.094 -0.269 0.000 1.073 66 V CA -0.932 61.225 62.300 -0.238 0.000 0.956 66 V CB 1.793 33.354 31.823 -0.437 0.000 1.023 66 V HN 0.710 nan 8.190 nan 0.000 0.435 67 I N 2.174 122.558 120.570 -0.310 0.000 2.441 67 I HA 0.456 4.624 4.170 -0.004 0.000 0.295 67 I C -1.254 174.686 176.117 -0.294 0.000 0.994 67 I CA -0.215 60.975 61.300 -0.184 0.000 1.144 67 I CB 1.671 39.616 38.000 -0.092 0.000 1.314 67 I HN 0.431 nan 8.210 nan 0.000 0.445 68 F N 5.750 125.696 119.950 -0.007 0.000 2.325 68 F HA 0.457 4.981 4.527 -0.004 0.000 0.369 68 F C 0.549 176.345 175.800 -0.007 0.000 1.095 68 F CA -0.592 57.404 58.000 -0.007 0.000 1.082 68 F CB 0.683 39.683 39.000 0.001 0.000 1.289 68 F HN 0.362 nan 8.300 nan 0.000 0.462 69 R N 0.000 120.569 120.500 0.115 0.000 2.786 69 R HA 0.000 4.338 4.340 -0.004 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