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 1be3_1_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE NK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 A N 2.704 125.520 122.820 -0.007 0.000 2.469 2 A HA 1.083 5.403 4.320 -0.000 0.000 0.299 2 A C -3.056 174.522 177.584 -0.010 0.000 1.098 2 A CA -1.573 50.459 52.037 -0.008 0.000 0.737 2 A CB 1.666 20.663 19.000 -0.006 0.000 1.312 2 A HN 0.678 nan 8.150 nan 0.000 0.414 3 P HA 0.332 nan 4.420 nan 0.000 0.276 3 P C 0.172 177.464 177.300 -0.013 0.000 1.230 3 P CA 0.102 63.193 63.100 -0.016 0.000 0.776 3 P CB 0.395 32.085 31.700 -0.016 0.000 0.888 4 T N 2.096 116.641 114.554 -0.014 0.000 2.856 4 T HA -0.014 4.336 4.350 -0.000 0.000 0.329 4 T C 1.775 176.473 174.700 -0.004 0.000 1.094 4 T CA 0.018 62.114 62.100 -0.007 0.000 1.112 4 T CB 0.075 68.939 68.868 -0.006 0.000 1.009 4 T HN 0.266 nan 8.240 nan 0.000 0.550 5 L N 1.897 123.121 121.223 0.002 0.000 2.043 5 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 5 L C 3.063 179.932 176.870 -0.001 0.000 1.075 5 L CA 2.042 56.883 54.840 0.001 0.000 0.752 5 L CB -1.323 40.742 42.059 0.009 0.000 0.891 5 L HN 0.909 nan 8.230 nan 0.000 0.432 6 T N -2.108 112.458 114.554 0.021 0.000 2.652 6 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 6 T C 1.975 176.698 174.700 0.039 0.000 1.039 6 T CA 1.184 63.314 62.100 0.049 0.000 1.153 6 T CB -0.669 68.253 68.868 0.091 0.000 0.863 6 T HN 0.345 nan 8.240 nan 0.000 0.428 7 A N 1.963 124.789 122.820 0.010 0.000 1.940 7 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 7 A C 2.621 180.217 177.584 0.019 0.000 1.176 7 A CA 1.495 53.528 52.037 -0.007 0.000 0.631 7 A CB -0.686 18.279 19.000 -0.058 0.000 0.814 7 A HN 0.522 nan 8.150 nan 0.000 0.446 8 R N -1.352 119.139 120.500 -0.014 0.000 2.070 8 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 8 R C 2.103 178.350 176.300 -0.088 0.000 1.138 8 R CA 1.500 57.579 56.100 -0.034 0.000 0.936 8 R CB -0.835 29.444 30.300 -0.036 0.000 0.839 8 R HN 0.460 nan 8.270 nan 0.000 0.429 9 L N 0.479 121.613 121.223 -0.149 0.000 2.021 9 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 9 L C 2.163 178.642 176.870 -0.651 0.000 1.074 9 L CA 1.780 56.411 54.840 -0.349 0.000 0.760 9 L CB -0.970 40.902 42.059 -0.312 0.000 0.889 9 L HN 0.167 nan 8.230 nan 0.000 0.433 10 Y N 0.286 120.232 120.300 -0.591 0.000 2.030 10 Y HA -0.357 4.193 4.550 -0.000 0.000 0.274 10 Y C 2.827 178.597 175.900 -0.217 0.000 1.153 10 Y CA 2.631 60.476 58.100 -0.424 0.000 1.115 10 Y CB -0.626 37.783 38.460 -0.084 0.000 0.969 10 Y HN 0.417 nan 8.280 nan 0.000 0.488 11 S N -0.706 115.099 115.700 0.174 0.000 2.507 11 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 11 S C 1.729 176.309 174.600 -0.033 0.000 0.988 11 S CA 1.180 59.443 58.200 0.105 0.000 0.944 11 S CB -0.501 62.776 63.200 0.128 0.000 0.762 11 S HN 0.451 nan 8.310 nan 0.000 0.526 12 L N -0.127 121.028 121.223 -0.114 0.000 2.253 12 L HA 0.448 4.788 4.340 -0.000 0.000 0.205 12 L C 1.719 178.518 176.870 -0.118 0.000 1.078 12 L CA 1.206 55.984 54.840 -0.104 0.000 0.805 12 L CB -0.012 41.984 42.059 -0.106 0.000 0.963 12 L HN 0.303 nan 8.230 nan 0.000 0.459 13 L N -3.358 117.737 121.223 -0.212 0.000 2.766 13 L HA 0.194 4.534 4.340 -0.000 0.000 0.241 13 L C 1.341 178.269 176.870 0.097 0.000 1.080 13 L CA -0.120 54.655 54.840 -0.109 0.000 0.909 13 L CB -0.125 41.837 42.059 -0.163 0.000 1.277 13 L HN -0.016 nan 8.230 nan 0.000 0.510 14 F N -0.073 119.810 119.950 -0.111 0.000 2.656 14 F HA 0.247 4.774 4.527 -0.000 0.000 0.291 14 F C 2.456 178.151 175.800 -0.176 0.000 1.122 14 F CA -0.280 57.696 58.000 -0.040 0.000 1.427 14 F CB -0.737 38.205 39.000 -0.097 0.000 1.125 14 F HN -0.118 nan 8.300 nan 0.000 0.583 15 R N 0.911 121.321 120.500 -0.150 0.000 2.132 15 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 15 R C 0.702 176.984 176.300 -0.030 0.000 1.125 15 R CA 1.411 57.437 56.100 -0.124 0.000 0.914 15 R CB -0.258 30.010 30.300 -0.054 0.000 0.845 15 R HN 0.083 nan 8.270 nan 0.000 0.431 16 R N 0.546 121.050 120.500 0.007 0.000 2.296 16 R HA -0.015 4.325 4.340 -0.000 0.000 0.323 16 R C 1.437 177.769 176.300 0.054 0.000 1.067 16 R CA 0.296 56.407 56.100 0.018 0.000 0.946 16 R CB 0.953 31.265 30.300 0.021 0.000 0.991 16 R HN 0.453 nan 8.270 nan 0.000 0.448 17 T N -1.028 113.524 114.554 -0.003 0.000 2.778 17 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 17 T C 1.963 176.715 174.700 0.087 0.000 1.050 17 T CA 1.678 63.773 62.100 -0.008 0.000 1.137 17 T CB -0.081 68.711 68.868 -0.125 0.000 0.860 17 T HN 0.392 nan 8.240 nan 0.000 0.468 18 S N 1.557 117.287 115.700 0.051 0.000 2.359 18 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 18 S C 2.461 177.108 174.600 0.078 0.000 1.035 18 S CA 2.210 60.442 58.200 0.053 0.000 1.018 18 S CB -1.052 62.165 63.200 0.028 0.000 0.876 18 S HN 0.933 nan 8.310 nan 0.000 0.448 19 T N -0.751 113.854 114.554 0.085 0.000 2.746 19 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 19 T C 1.616 176.400 174.700 0.140 0.000 1.039 19 T CA 1.376 63.526 62.100 0.083 0.000 1.142 19 T CB -0.768 68.136 68.868 0.060 0.000 0.866 19 T HN 0.367 nan 8.240 nan 0.000 0.444 20 F N 2.806 122.772 119.950 0.026 0.000 2.102 20 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 20 F C 2.627 178.421 175.800 -0.011 0.000 1.105 20 F CA 0.929 58.947 58.000 0.031 0.000 1.239 20 F CB -1.037 37.950 39.000 -0.022 0.000 0.991 20 F HN 0.297 nan 8.300 nan 0.000 0.474 21 A N 0.761 123.771 122.820 0.316 0.000 1.834 21 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 21 A C 2.110 179.717 177.584 0.038 0.000 1.203 21 A CA 1.786 53.917 52.037 0.157 0.000 0.621 21 A CB -1.537 17.535 19.000 0.120 0.000 0.841 21 A HN 0.446 nan 8.150 nan 0.000 0.446 22 L N -0.188 121.056 121.223 0.035 0.000 2.026 22 L HA -0.291 4.049 4.340 -0.000 0.000 0.231 22 L C 2.570 179.418 176.870 -0.037 0.000 1.095 22 L CA 2.932 57.772 54.840 0.000 0.000 0.810 22 L CB -1.495 40.565 42.059 0.003 0.000 0.909 22 L HN 0.529 nan 8.230 nan 0.000 0.444 23 T N -0.311 114.210 114.554 -0.054 0.000 2.536 23 T HA -0.291 4.059 4.350 -0.000 0.000 0.263 23 T C 1.866 176.493 174.700 -0.122 0.000 1.115 23 T CA 2.397 64.438 62.100 -0.099 0.000 1.180 23 T CB -0.490 68.304 68.868 -0.124 0.000 0.864 23 T HN 0.298 nan 8.240 nan 0.000 0.419 24 I N 0.681 121.152 120.570 -0.165 0.000 2.145 24 I HA -0.219 3.951 4.170 -0.000 0.000 0.244 24 I C 2.468 178.543 176.117 -0.071 0.000 1.075 24 I CA 1.123 62.335 61.300 -0.146 0.000 1.332 24 I CB -0.665 37.239 38.000 -0.160 0.000 1.033 24 I HN 0.114 nan 8.210 nan 0.000 0.410 25 V N -0.397 119.492 119.914 -0.041 0.000 2.233 25 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 25 V C 2.397 178.488 176.094 -0.005 0.000 1.050 25 V CA 1.994 64.287 62.300 -0.012 0.000 1.010 25 V CB -0.811 31.011 31.823 -0.002 0.000 0.637 25 V HN 0.270 nan 8.190 nan 0.000 0.444 26 V N 0.894 120.788 119.914 -0.034 0.000 2.287 26 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 26 V C 2.658 178.722 176.094 -0.051 0.000 1.053 26 V CA 2.373 64.637 62.300 -0.061 0.000 1.027 26 V CB -1.412 30.316 31.823 -0.159 0.000 0.646 26 V HN 0.641 nan 8.190 nan 0.000 0.447 27 G N -0.647 108.113 108.800 -0.067 0.000 2.422 27 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 27 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 27 G C 1.768 176.736 174.900 0.114 0.000 1.146 27 G CA 0.995 46.104 45.100 0.014 0.000 0.769 27 G HN 0.626 nan 8.290 nan 0.000 0.547 28 A N 0.183 123.035 122.820 0.053 0.000 1.986 28 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 28 A C 2.324 180.009 177.584 0.168 0.000 1.171 28 A CA 1.748 53.832 52.037 0.079 0.000 0.640 28 A CB -0.329 18.686 19.000 0.025 0.000 0.811 28 A HN 0.437 nan 8.150 nan 0.000 0.451 29 L N -2.052 119.280 121.223 0.181 0.000 2.022 29 L HA 0.064 4.404 4.340 -0.000 0.000 0.204 29 L C 2.196 179.247 176.870 0.302 0.000 1.076 29 L CA 1.779 56.750 54.840 0.219 0.000 0.749 29 L CB -0.693 41.501 42.059 0.225 0.000 0.903 29 L HN 0.292 nan 8.230 nan 0.000 0.439 30 F N -0.525 119.477 119.950 0.086 0.000 2.091 30 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 30 F C 2.429 178.298 175.800 0.115 0.000 1.103 30 F CA 2.014 60.064 58.000 0.083 0.000 1.228 30 F CB -1.102 37.946 39.000 0.080 0.000 0.984 30 F HN 0.213 nan 8.300 nan 0.000 0.477 31 F N 1.357 121.440 119.950 0.222 0.000 2.134 31 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 31 F C 2.560 178.435 175.800 0.126 0.000 1.097 31 F CA 1.776 59.863 58.000 0.144 0.000 1.264 31 F CB -0.712 38.339 39.000 0.085 0.000 1.001 31 F HN 0.194 nan 8.300 nan 0.000 0.479 32 E N 0.581 120.962 120.200 0.302 0.000 2.048 32 E HA -0.343 4.007 4.350 -0.000 0.000 0.202 32 E C 2.406 179.018 176.600 0.019 0.000 1.021 32 E CA 1.752 58.253 56.400 0.168 0.000 0.825 32 E CB -0.934 28.858 29.700 0.152 0.000 0.756 32 E HN 0.449 nan 8.360 nan 0.000 0.454 33 R N 0.471 120.973 120.500 0.002 0.000 2.091 33 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 33 R C 2.551 178.791 176.300 -0.100 0.000 1.136 33 R CA 1.531 57.601 56.100 -0.050 0.000 0.959 33 R CB -0.383 29.866 30.300 -0.085 0.000 0.856 33 R HN 0.398 nan 8.270 nan 0.000 0.437 34 A N 0.278 123.011 122.820 -0.146 0.000 1.873 34 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 34 A C 1.933 179.392 177.584 -0.207 0.000 1.186 34 A CA 1.026 52.963 52.037 -0.168 0.000 0.616 34 A CB -0.704 18.208 19.000 -0.146 0.000 0.823 34 A HN 0.408 nan 8.150 nan 0.000 0.442 35 F N 1.555 121.188 119.950 -0.529 0.000 2.065 35 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 35 F C 1.911 177.583 175.800 -0.212 0.000 1.112 35 F CA 2.401 60.113 58.000 -0.481 0.000 1.212 35 F CB -0.204 38.373 39.000 -0.704 0.000 0.975 35 F HN 0.271 nan 8.300 nan 0.000 0.476 36 D N -0.109 120.286 120.400 -0.008 0.000 2.092 36 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 36 D C 2.234 178.460 176.300 -0.125 0.000 0.994 36 D CA 1.573 55.548 54.000 -0.041 0.000 0.828 36 D CB -0.860 39.961 40.800 0.035 0.000 0.963 36 D HN 0.458 nan 8.370 nan 0.000 0.450 37 Q N 0.172 119.908 119.800 -0.107 0.000 2.077 37 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 37 Q C 2.176 178.099 176.000 -0.128 0.000 0.989 37 Q CA 1.914 57.657 55.803 -0.100 0.000 0.853 37 Q CB -0.354 28.331 28.738 -0.090 0.000 0.907 37 Q HN 0.326 nan 8.270 nan 0.000 0.418 38 G N -0.099 108.592 108.800 -0.182 0.000 2.414 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 38 G C 1.427 176.201 174.900 -0.210 0.000 1.188 38 G CA 0.875 45.865 45.100 -0.183 0.000 0.783 38 G HN 0.487 nan 8.290 nan 0.000 0.537 39 A N 1.068 123.661 122.820 -0.379 0.000 1.883 39 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 39 A C 2.109 179.597 177.584 -0.161 0.000 1.186 39 A CA 2.197 53.988 52.037 -0.410 0.000 0.624 39 A CB -0.542 17.933 19.000 -0.877 0.000 0.822 39 A HN 0.297 nan 8.150 nan 0.000 0.444 40 D N 0.126 120.449 120.400 -0.129 0.000 2.087 40 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 40 D C 2.347 178.683 176.300 0.059 0.000 0.993 40 D CA 1.766 55.756 54.000 -0.016 0.000 0.828 40 D CB -0.732 40.052 40.800 -0.026 0.000 0.968 40 D HN 0.394 nan 8.370 nan 0.000 0.448 41 A N 1.786 124.610 122.820 0.007 0.000 1.881 41 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 41 A C 2.371 179.998 177.584 0.073 0.000 1.215 41 A CA 1.671 53.726 52.037 0.030 0.000 0.648 41 A CB -0.949 18.041 19.000 -0.016 0.000 0.832 41 A HN 0.228 nan 8.150 nan 0.000 0.455 42 I N -1.809 118.781 120.570 0.033 0.000 2.113 42 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 42 I C 2.478 178.673 176.117 0.130 0.000 1.057 42 I CA 2.608 63.941 61.300 0.055 0.000 1.314 42 I CB -1.324 36.682 38.000 0.009 0.000 1.022 42 I HN 0.620 nan 8.210 nan 0.000 0.408 43 Y N 1.967 122.279 120.300 0.019 0.000 2.070 43 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 43 Y C 2.657 178.602 175.900 0.074 0.000 1.148 43 Y CA 2.070 60.196 58.100 0.043 0.000 1.125 43 Y CB -0.449 38.030 38.460 0.032 0.000 0.975 43 Y HN 0.202 nan 8.280 nan 0.000 0.492 44 E N -1.229 119.100 120.200 0.216 0.000 2.171 44 E HA -0.338 4.012 4.350 -0.000 0.000 0.197 44 E C 1.978 178.627 176.600 0.081 0.000 0.997 44 E CA 1.437 57.926 56.400 0.149 0.000 0.810 44 E CB -0.400 29.401 29.700 0.169 0.000 0.738 44 E HN 0.660 nan 8.360 nan 0.000 0.467 45 H N 1.051 120.119 119.070 -0.003 0.000 2.353 45 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 45 H C 1.874 177.144 175.328 -0.096 0.000 1.090 45 H CA 1.815 57.836 56.048 -0.046 0.000 1.327 45 H CB -0.121 29.619 29.762 -0.036 0.000 1.383 45 H HN 0.138 nan 8.280 nan 0.000 0.508 46 I N -0.402 120.084 120.570 -0.140 0.000 2.756 46 I HA -0.128 4.042 4.170 -0.000 0.000 0.262 46 I C 0.088 176.045 176.117 -0.267 0.000 1.225 46 I CA 0.875 62.050 61.300 -0.209 0.000 1.472 46 I CB -0.262 37.654 38.000 -0.141 0.000 1.094 46 I HN 0.251 nan 8.210 nan 0.000 0.454 47 N N 2.249 120.783 118.700 -0.276 0.000 2.813 47 N HA 0.201 4.941 4.740 -0.000 0.000 0.282 47 N C -0.679 174.681 175.510 -0.249 0.000 1.748 47 N CA -0.112 52.810 53.050 -0.212 0.000 0.860 47 N CB 0.657 39.044 38.487 -0.166 0.000 1.204 47 N HN 0.318 nan 8.380 nan 0.000 0.490 48 E N 0.078 120.044 120.200 -0.390 0.000 2.417 48 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 48 E C 1.025 177.286 176.600 -0.566 0.000 1.000 48 E CA 0.262 56.300 56.400 -0.604 0.000 0.919 48 E CB 0.704 30.138 29.700 -0.442 0.000 0.955 48 E HN 0.636 nan 8.360 nan 0.000 0.455 49 G N 3.947 112.166 108.800 -0.968 0.000 2.196 49 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.268 49 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.268 49 G C 0.997 175.887 174.900 -0.016 0.000 0.975 49 G CA 0.895 45.817 45.100 -0.297 0.000 0.648 49 G HN 0.543 nan 8.290 nan 0.000 0.538 50 K N -0.917 119.498 120.400 0.026 0.000 2.243 50 K HA 0.285 4.605 4.320 -0.000 0.000 0.201 50 K C 0.900 177.652 176.600 0.254 0.000 1.051 50 K CA 0.365 56.719 56.287 0.112 0.000 0.970 50 K CB 0.054 32.585 32.500 0.051 0.000 0.755 50 K HN 0.434 nan 8.250 nan 0.000 0.465 51 L N 0.404 121.888 121.223 0.435 0.000 2.322 51 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 51 L C 0.984 178.002 176.870 0.246 0.000 1.036 51 L CA -0.970 54.128 54.840 0.430 0.000 0.807 51 L CB 0.858 43.122 42.059 0.342 0.000 1.226 51 L HN 0.268 nan 8.230 nan 0.000 0.433 52 W N 2.169 123.473 121.300 0.005 0.000 2.257 52 W HA -0.362 4.298 4.660 -0.000 0.000 0.325 52 W C 1.977 178.445 176.519 -0.085 0.000 1.296 52 W CA 1.563 58.894 57.345 -0.023 0.000 1.297 52 W CB -0.388 29.056 29.460 -0.028 0.000 1.131 52 W HN 0.594 nan 8.180 nan 0.000 0.492 53 K N 0.018 119.469 120.400 -1.582 0.000 2.077 53 K HA -0.309 4.011 4.320 -0.000 0.000 0.213 53 K C 2.091 178.295 176.600 -0.661 0.000 1.051 53 K CA 2.355 57.854 56.287 -1.313 0.000 0.929 53 K CB -0.570 31.046 32.500 -1.474 0.000 0.715 53 K HN 0.408 nan 8.250 nan 0.000 0.451 54 H N -0.525 118.360 119.070 -0.309 0.000 2.423 54 H HA -0.033 4.523 4.556 -0.000 0.000 0.297 54 H C 1.874 177.194 175.328 -0.014 0.000 1.075 54 H CA 1.325 57.306 56.048 -0.111 0.000 1.342 54 H CB 0.070 29.787 29.762 -0.075 0.000 1.395 54 H HN 0.284 nan 8.280 nan 0.000 0.530 55 I N 0.741 121.355 120.570 0.073 0.000 3.956 55 I HA -0.040 4.130 4.170 -0.000 0.000 0.333 55 I C 2.267 178.403 176.117 0.032 0.000 1.302 55 I CA 0.048 61.409 61.300 0.101 0.000 1.122 55 I CB 0.110 38.191 38.000 0.136 0.000 1.013 55 I HN 0.039 nan 8.210 nan 0.000 0.405 56 K N 1.219 121.554 120.400 -0.108 0.000 2.281 56 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 56 K C 1.840 178.365 176.600 -0.124 0.000 1.046 56 K CA 1.343 57.562 56.287 -0.113 0.000 0.938 56 K CB -0.067 32.339 32.500 -0.156 0.000 0.737 56 K HN 0.397 nan 8.250 nan 0.000 0.458 57 H N 2.097 121.185 119.070 0.029 0.000 2.289 57 H HA -0.199 4.357 4.556 -0.000 0.000 0.294 57 H C 2.165 177.505 175.328 0.020 0.000 1.095 57 H CA 1.950 58.007 56.048 0.015 0.000 1.256 57 H CB -0.334 29.431 29.762 0.006 0.000 1.359 57 H HN 0.375 nan 8.280 nan 0.000 0.487 58 K N 0.877 121.377 120.400 0.167 0.000 2.015 58 K HA -0.259 4.061 4.320 -0.000 0.000 0.220 58 K C 0.838 177.506 176.600 0.113 0.000 1.055 58 K CA 1.706 58.069 56.287 0.127 0.000 0.951 58 K CB -1.053 31.527 32.500 0.134 0.000 0.725 58 K HN 0.348 nan 8.250 nan 0.000 0.449 59 Y N 2.971 123.299 120.300 0.046 0.000 2.793 59 Y HA 0.177 4.727 4.550 -0.000 0.000 0.374 59 Y C -0.865 175.051 175.900 0.028 0.000 1.135 59 Y CA -0.874 57.246 58.100 0.034 0.000 1.451 59 Y CB 0.159 38.636 38.460 0.028 0.000 1.541 59 Y HN 0.328 nan 8.280 nan 0.000 0.546 60 E N 1.231 121.397 120.200 -0.057 0.000 2.255 60 E HA 0.247 4.597 4.350 -0.000 0.000 0.256 60 E C -0.657 175.895 176.600 -0.081 0.000 0.887 60 E CA -1.042 55.342 56.400 -0.025 0.000 0.782 60 E CB 0.945 30.648 29.700 0.005 0.000 1.214 60 E HN 0.223 nan 8.360 nan 0.000 0.417 61 N N 3.792 122.442 118.700 -0.083 0.000 2.641 61 N HA -0.215 4.525 4.740 -0.000 0.000 0.267 61 N C -1.199 174.238 175.510 -0.122 0.000 1.087 61 N CA 1.314 54.320 53.050 -0.073 0.000 0.731 61 N CB -0.769 37.700 38.487 -0.030 0.000 0.886 61 N HN 0.826 nan 8.380 nan 0.000 0.547 62 K N 0.000 120.269 120.400 -0.219 0.000 0.000 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 62 K CA 0.000 56.151 56.287 -0.227 0.000 0.000 62 K CB 0.000 32.432 32.500 -0.113 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000