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 2ic9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTLKEVQDN ITLHEQRLVT TRQKLKDAER AVELDPDDVN KSTLQSRRAA DATA SEQUENCE VSALETKLGE LKRELADLIA AQKL 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 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 S N -0.044 115.658 115.700 0.002 0.000 2.183 2 S HA 0.158 4.628 4.470 0.000 0.000 0.189 2 S C 1.228 175.829 174.600 0.003 0.000 1.420 2 S CA 0.748 58.950 58.200 0.003 0.000 1.591 2 S CB -0.177 63.024 63.200 0.003 0.000 0.525 2 S HN 0.861 nan 8.310 nan 0.000 0.388 3 T N 0.356 114.912 114.554 0.003 0.000 12.412 3 T HA -0.302 4.048 4.350 0.000 0.000 0.419 3 T C 1.246 175.947 174.700 0.002 0.000 1.441 3 T CA 2.034 64.135 62.100 0.002 0.000 2.384 3 T CB -1.356 67.513 68.868 0.001 0.000 2.851 3 T HN 0.248 nan 8.240 nan 0.000 0.813 4 L N 2.575 123.798 121.223 0.001 0.000 2.056 4 L HA 0.205 4.545 4.340 0.000 0.000 0.207 4 L C 3.044 179.916 176.870 0.003 0.000 1.078 4 L CA 3.225 58.066 54.840 0.001 0.000 0.749 4 L CB -1.218 40.842 42.059 0.001 0.000 0.901 4 L HN 0.676 nan 8.230 nan 0.000 0.433 5 K N -0.339 120.063 120.400 0.004 0.000 2.103 5 K HA -0.200 4.120 4.320 0.000 0.000 0.207 5 K C 1.940 178.545 176.600 0.008 0.000 1.048 5 K CA 2.030 58.320 56.287 0.006 0.000 0.930 5 K CB -0.930 nan 32.500 nan 0.000 0.716 5 K HN 0.628 nan 8.250 nan 0.000 0.444 6 E N -0.055 120.150 120.200 0.008 0.000 2.230 6 E HA 0.005 4.355 4.350 0.000 0.000 0.192 6 E C 2.068 178.676 176.600 0.014 0.000 0.987 6 E CA 0.742 57.149 56.400 0.012 0.000 0.841 6 E CB 0.130 29.836 29.700 0.010 0.000 0.783 6 E HN 0.261 nan 8.360 nan 0.000 0.481 7 V N 1.323 121.242 119.914 0.008 0.000 2.358 7 V HA -0.255 3.865 4.120 0.000 0.000 0.246 7 V C 2.425 178.523 176.094 0.007 0.000 1.047 7 V CA 1.827 64.129 62.300 0.003 0.000 1.035 7 V CB -0.427 31.393 31.823 -0.005 0.000 0.658 7 V HN 0.183 nan 8.190 nan 0.000 0.452 8 Q N 0.567 120.372 119.800 0.008 0.000 2.135 8 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 8 Q C 1.748 177.761 176.000 0.023 0.000 0.981 8 Q CA 2.040 57.850 55.803 0.012 0.000 0.856 8 Q CB -0.451 28.293 28.738 0.009 0.000 0.902 8 Q HN 0.605 nan 8.270 nan 0.000 0.425 9 D N -0.683 119.732 120.400 0.024 0.000 2.224 9 D HA -0.101 4.539 4.640 0.000 0.000 0.205 9 D C 1.253 177.584 176.300 0.052 0.000 0.965 9 D CA 0.787 54.805 54.000 0.031 0.000 0.852 9 D CB -0.287 40.528 40.800 0.024 0.000 0.947 9 D HN 0.518 nan 8.370 nan 0.000 0.494 10 N N 0.143 118.880 118.700 0.063 0.000 2.416 10 N HA -0.014 4.726 4.740 0.000 0.000 0.177 10 N C 1.782 177.390 175.510 0.164 0.000 1.036 10 N CA 0.047 53.169 53.050 0.120 0.000 0.901 10 N CB 0.290 38.830 38.487 0.088 0.000 0.976 10 N HN 0.081 nan 8.380 nan 0.000 0.444 11 I N 0.436 121.050 120.570 0.073 0.000 2.333 11 I HA -0.175 3.995 4.170 0.000 0.000 0.246 11 I C 2.072 178.243 176.117 0.090 0.000 1.106 11 I CA 0.873 62.208 61.300 0.059 0.000 1.411 11 I CB -0.328 37.682 38.000 0.016 0.000 1.082 11 I HN 0.103 nan 8.210 nan 0.000 0.420 12 T N 1.583 116.176 114.554 0.065 0.000 2.665 12 T HA -0.201 4.149 4.350 0.000 0.000 0.268 12 T C 1.946 176.678 174.700 0.053 0.000 1.035 12 T CA 1.468 63.597 62.100 0.049 0.000 1.151 12 T CB -0.402 68.484 68.868 0.031 0.000 0.862 12 T HN 0.226 nan 8.240 nan 0.000 0.438 13 L N -0.128 121.134 121.223 0.065 0.000 2.012 13 L HA -0.183 4.157 4.340 0.000 0.000 0.210 13 L C 2.600 179.447 176.870 -0.038 0.000 1.073 13 L CA 1.763 56.611 54.840 0.013 0.000 0.748 13 L CB -0.667 41.396 42.059 0.007 0.000 0.891 13 L HN 0.361 nan 8.230 nan 0.000 0.431 14 H N -0.582 118.488 119.070 -0.000 0.000 2.423 14 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 14 H C 2.203 177.531 175.328 -0.000 0.000 1.075 14 H CA 1.059 57.107 56.048 -0.000 0.000 1.342 14 H CB 0.024 29.786 29.762 -0.000 0.000 1.395 14 H HN 0.353 nan 8.280 nan 0.000 0.530 15 E N 0.498 120.763 120.200 0.108 0.000 2.106 15 E HA -0.196 4.154 4.350 0.000 0.000 0.192 15 E C 2.003 178.620 176.600 0.028 0.000 0.984 15 E CA 0.857 57.292 56.400 0.058 0.000 0.806 15 E CB -0.006 29.719 29.700 0.042 0.000 0.750 15 E HN 0.590 nan 8.360 nan 0.000 0.458 16 Q N 0.370 120.178 119.800 0.013 0.000 2.135 16 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 16 Q C 2.187 178.179 176.000 -0.014 0.000 0.981 16 Q CA 1.157 56.958 55.803 -0.004 0.000 0.856 16 Q CB -0.064 28.667 28.738 -0.012 0.000 0.902 16 Q HN 0.155 nan 8.270 nan 0.000 0.425 17 R N -0.078 120.404 120.500 -0.030 0.000 2.090 17 R HA -0.104 4.236 4.340 0.000 0.000 0.228 17 R C 2.208 178.500 176.300 -0.013 0.000 1.110 17 R CA 0.711 56.786 56.100 -0.042 0.000 0.973 17 R CB -0.214 30.029 30.300 -0.096 0.000 0.869 17 R HN 0.167 nan 8.270 nan 0.000 0.440 18 L N 0.683 121.911 121.223 0.008 0.000 2.046 18 L HA -0.129 4.211 4.340 0.000 0.000 0.208 18 L C 2.033 178.909 176.870 0.010 0.000 1.077 18 L CA 1.486 56.337 54.840 0.018 0.000 0.747 18 L CB -0.413 41.667 42.059 0.034 0.000 0.896 18 L HN -0.101 nan 8.230 nan 0.000 0.432 19 V N -0.138 119.781 119.914 0.007 0.000 2.282 19 V HA -0.375 3.745 4.120 0.000 0.000 0.249 19 V C 2.679 178.774 176.094 0.001 0.000 1.057 19 V CA 2.429 64.732 62.300 0.004 0.000 1.032 19 V CB -1.280 30.545 31.823 0.003 0.000 0.645 19 V HN 0.778 nan 8.190 nan 0.000 0.447 20 T N -2.693 111.859 114.554 -0.003 0.000 2.851 20 T HA -0.185 4.165 4.350 0.000 0.000 0.262 20 T C 1.968 176.666 174.700 -0.004 0.000 1.043 20 T CA 1.815 63.912 62.100 -0.005 0.000 1.140 20 T CB -0.717 68.145 68.868 -0.010 0.000 0.872 20 T HN 0.556 nan 8.240 nan 0.000 0.446 21 T N 0.795 115.347 114.554 -0.003 0.000 2.867 21 T HA -0.033 4.317 4.350 0.000 0.000 0.268 21 T C 2.137 176.839 174.700 0.002 0.000 1.057 21 T CA 0.720 62.819 62.100 -0.001 0.000 1.136 21 T CB -0.421 68.447 68.868 -0.000 0.000 0.874 21 T HN 0.426 nan 8.240 nan 0.000 0.466 22 R N 0.580 121.082 120.500 0.004 0.000 2.083 22 R HA -0.079 4.261 4.340 0.000 0.000 0.237 22 R C 2.966 179.267 176.300 0.002 0.000 1.137 22 R CA 2.027 58.129 56.100 0.004 0.000 0.951 22 R CB -0.394 29.909 30.300 0.005 0.000 0.851 22 R HN 0.568 nan 8.270 nan 0.000 0.434 23 Q N 0.689 120.489 119.800 0.001 0.000 2.062 23 Q HA -0.230 4.110 4.340 0.000 0.000 0.209 23 Q C 2.049 178.049 176.000 0.000 0.000 0.996 23 Q CA 1.891 57.694 55.803 0.000 0.000 0.859 23 Q CB -0.113 28.625 28.738 -0.001 0.000 0.920 23 Q HN 0.275 nan 8.270 nan 0.000 0.415 24 K N 0.151 120.551 120.400 -0.001 0.000 2.103 24 K HA -0.194 4.126 4.320 0.000 0.000 0.207 24 K C 2.026 178.626 176.600 0.000 0.000 1.048 24 K CA 1.005 57.292 56.287 -0.001 0.000 0.930 24 K CB -0.228 32.271 32.500 -0.002 0.000 0.716 24 K HN 0.084 nan 8.250 nan 0.000 0.444 25 L N 1.927 123.151 121.223 0.001 0.000 1.989 25 L HA -0.220 4.120 4.340 0.000 0.000 0.211 25 L C 1.668 178.539 176.870 0.002 0.000 1.071 25 L CA 1.897 56.738 54.840 0.002 0.000 0.749 25 L CB -0.280 41.781 42.059 0.003 0.000 0.890 25 L HN -0.018 nan 8.230 nan 0.000 0.431 26 K N -0.478 119.923 120.400 0.001 0.000 2.152 26 K HA -0.170 4.150 4.320 0.000 0.000 0.206 26 K C 1.738 178.338 176.600 0.001 0.000 1.048 26 K CA 1.504 57.792 56.287 0.001 0.000 0.933 26 K CB -0.285 32.216 32.500 0.001 0.000 0.721 26 K HN 0.396 nan 8.250 nan 0.000 0.447 27 D N 0.520 120.920 120.400 0.000 0.000 2.123 27 D HA -0.088 4.552 4.640 0.000 0.000 0.200 27 D C 1.887 178.187 176.300 0.000 0.000 0.976 27 D CA 1.315 55.316 54.000 0.000 0.000 0.831 27 D CB -0.199 40.600 40.800 -0.000 0.000 0.974 27 D HN 0.205 nan 8.370 nan 0.000 0.469 28 A N 0.892 123.712 122.820 0.000 0.000 1.969 28 A HA -0.181 4.139 4.320 0.000 0.000 0.218 28 A C 2.046 179.630 177.584 0.001 0.000 1.169 28 A CA 1.354 53.391 52.037 0.001 0.000 0.635 28 A CB -0.414 18.586 19.000 0.001 0.000 0.810 28 A HN 0.192 nan 8.150 nan 0.000 0.445 29 E N -0.426 119.774 120.200 0.001 0.000 2.047 29 E HA -0.142 4.208 4.350 0.000 0.000 0.191 29 E C 2.327 178.928 176.600 0.001 0.000 0.987 29 E CA 0.961 57.361 56.400 0.001 0.000 0.799 29 E CB -0.179 29.522 29.700 0.001 0.000 0.752 29 E HN 0.495 nan 8.360 nan 0.000 0.449 30 R N 0.506 121.007 120.500 0.001 0.000 2.091 30 R HA -0.150 4.190 4.340 0.000 0.000 0.238 30 R C 2.368 178.668 176.300 0.000 0.000 1.136 30 R CA 1.242 57.342 56.100 0.000 0.000 0.959 30 R CB -0.366 29.934 30.300 0.000 0.000 0.856 30 R HN 0.131 nan 8.270 nan 0.000 0.437 31 A N 0.651 123.471 122.820 0.000 0.000 1.873 31 A HA -0.098 4.222 4.320 0.000 0.000 0.215 31 A C 2.355 179.939 177.584 0.000 0.000 1.186 31 A CA 1.321 53.358 52.037 0.000 0.000 0.616 31 A CB -0.518 18.482 19.000 0.000 0.000 0.823 31 A HN 0.121 nan 8.150 nan 0.000 0.442 32 V N 0.225 120.139 119.914 0.000 0.000 2.490 32 V HA -0.238 3.882 4.120 0.000 0.000 0.250 32 V C 2.545 178.640 176.094 0.001 0.000 1.061 32 V CA 2.384 64.684 62.300 0.001 0.000 1.064 32 V CB -0.733 31.090 31.823 0.001 0.000 0.670 32 V HN 0.715 nan 8.190 nan 0.000 0.461 33 E N 0.189 120.389 120.200 0.001 0.000 2.072 33 E HA -0.151 4.199 4.350 0.000 0.000 0.191 33 E C 2.037 178.638 176.600 0.000 0.000 0.985 33 E CA 1.231 57.631 56.400 0.001 0.000 0.801 33 E CB -0.212 29.488 29.700 0.001 0.000 0.750 33 E HN 0.326 nan 8.360 nan 0.000 0.452 34 L N 0.212 121.435 121.223 0.000 0.000 2.095 34 L HA 0.038 4.378 4.340 0.000 0.000 0.204 34 L C 0.352 177.222 176.870 0.000 0.000 1.080 34 L CA 1.237 56.077 54.840 0.000 0.000 0.759 34 L CB -0.456 41.603 42.059 0.000 0.000 0.914 34 L HN 0.194 nan 8.230 nan 0.000 0.439 35 D N -0.797 119.603 120.400 0.000 0.000 2.330 35 D HA 0.216 4.856 4.640 0.000 0.000 0.249 35 D C -2.311 173.989 176.300 0.000 0.000 1.306 35 D CA -1.733 52.267 54.000 0.000 0.000 0.956 35 D CB 1.682 42.483 40.800 0.000 0.000 1.261 35 D HN -0.100 nan 8.370 nan 0.000 0.544 36 P HA 0.078 nan 4.420 nan 0.000 0.262 36 P C -0.363 176.938 177.300 0.000 0.000 1.647 36 P CA -0.121 62.979 63.100 0.000 0.000 0.865 36 P CB -0.264 31.436 31.700 0.000 0.000 1.834 37 D N -1.588 118.813 120.400 0.000 0.000 2.414 37 D HA -0.007 4.633 4.640 0.000 0.000 0.251 37 D C 0.767 177.067 176.300 0.000 0.000 1.252 37 D CA -0.158 53.842 54.000 0.000 0.000 0.999 37 D CB 0.358 41.158 40.800 0.000 0.000 1.093 37 D HN -0.124 nan 8.370 nan 0.000 0.515 38 D N -0.781 119.619 120.400 0.000 0.000 2.194 38 D HA -0.061 4.579 4.640 0.000 0.000 0.204 38 D C 2.116 178.416 176.300 0.000 0.000 0.964 38 D CA 0.499 54.499 54.000 0.000 0.000 0.846 38 D CB 0.010 40.810 40.800 0.000 0.000 0.962 38 D HN 0.199 nan 8.370 nan 0.000 0.490 39 V N 1.898 121.812 119.914 0.000 0.000 2.261 39 V HA -0.246 3.874 4.120 0.000 0.000 0.246 39 V C 2.087 178.181 176.094 0.000 0.000 1.047 39 V CA 1.427 63.728 62.300 0.000 0.000 1.015 39 V CB -0.522 31.301 31.823 0.000 0.000 0.642 39 V HN 0.118 nan 8.190 nan 0.000 0.446 40 N N 0.398 119.098 118.700 0.000 0.000 2.091 40 N HA -0.205 4.535 4.740 0.000 0.000 0.193 40 N C 1.788 177.299 175.510 0.001 0.000 1.021 40 N CA 1.577 54.627 53.050 0.000 0.000 0.862 40 N CB -0.325 38.162 38.487 0.000 0.000 1.018 40 N HN 0.534 nan 8.380 nan 0.000 0.429 41 K N 0.127 120.527 120.400 0.001 0.000 2.167 41 K HA 0.052 4.372 4.320 0.000 0.000 0.203 41 K C 2.010 178.611 176.600 0.001 0.000 1.052 41 K CA 1.105 57.392 56.287 0.001 0.000 0.956 41 K CB 0.042 32.543 32.500 0.001 0.000 0.735 41 K HN 0.258 nan 8.250 nan 0.000 0.451 42 S N -0.003 115.697 115.700 0.001 0.000 2.461 42 S HA -0.041 4.429 4.470 0.000 0.000 0.228 42 S C 1.865 176.466 174.600 0.001 0.000 1.005 42 S CA 0.916 59.117 58.200 0.001 0.000 0.942 42 S CB -0.130 63.071 63.200 0.001 0.000 0.776 42 S HN 0.087 nan 8.310 nan 0.000 0.514 43 T N 2.837 117.392 114.554 0.001 0.000 2.812 43 T HA 0.121 4.471 4.350 0.000 0.000 0.264 43 T C 1.623 176.324 174.700 0.001 0.000 1.042 43 T CA 0.988 63.088 62.100 0.001 0.000 1.140 43 T CB -0.469 68.399 68.868 0.000 0.000 0.870 43 T HN 0.266 nan 8.240 nan 0.000 0.445 44 L N 1.974 123.198 121.223 0.001 0.000 2.042 44 L HA -0.100 4.240 4.340 0.000 0.000 0.210 44 L C 2.903 179.775 176.870 0.002 0.000 1.076 44 L CA 2.526 57.367 54.840 0.001 0.000 0.749 44 L CB -1.404 40.656 42.059 0.001 0.000 0.893 44 L HN 0.360 nan 8.230 nan 0.000 0.432 45 Q N -1.116 118.685 119.800 0.002 0.000 2.002 45 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 45 Q C 2.361 178.363 176.000 0.003 0.000 0.988 45 Q CA 2.702 58.506 55.803 0.002 0.000 0.843 45 Q CB -1.634 nan 28.738 nan 0.000 0.908 45 Q HN 0.692 nan 8.270 nan 0.000 0.420 46 S N 0.312 116.014 115.700 0.002 0.000 2.374 46 S HA -0.198 4.272 4.470 0.000 0.000 0.227 46 S C 2.108 176.710 174.600 0.003 0.000 1.037 46 S CA 1.263 59.465 58.200 0.003 0.000 1.024 46 S CB -0.198 63.003 63.200 0.002 0.000 0.861 46 S HN 0.617 nan 8.310 nan 0.000 0.456 47 R N 1.188 121.689 120.500 0.003 0.000 2.062 47 R HA 0.134 4.474 4.340 0.000 0.000 0.231 47 R C 2.399 178.702 176.300 0.004 0.000 1.136 47 R CA 1.036 57.138 56.100 0.003 0.000 0.948 47 R CB -0.865 29.436 30.300 0.002 0.000 0.845 47 R HN 0.363 nan 8.270 nan 0.000 0.430 48 R N 0.487 120.990 120.500 0.004 0.000 2.140 48 R HA -0.178 4.162 4.340 0.000 0.000 0.250 48 R C 2.250 178.554 176.300 0.006 0.000 1.150 48 R CA 2.068 58.170 56.100 0.005 0.000 0.966 48 R CB -0.488 29.814 30.300 0.004 0.000 0.869 48 R HN 0.299 nan 8.270 nan 0.000 0.445 49 A N 0.415 123.238 122.820 0.006 0.000 1.902 49 A HA -0.092 4.228 4.320 0.000 0.000 0.217 49 A C 2.299 179.889 177.584 0.010 0.000 1.181 49 A CA 1.659 53.701 52.037 0.007 0.000 0.623 49 A CB -0.700 18.303 19.000 0.006 0.000 0.818 49 A HN 0.441 nan 8.150 nan 0.000 0.443 50 A N -0.818 122.008 122.820 0.009 0.000 1.969 50 A HA 0.087 4.407 4.320 0.000 0.000 0.218 50 A C 2.157 179.750 177.584 0.016 0.000 1.169 50 A CA 1.608 53.652 52.037 0.012 0.000 0.635 50 A CB -0.633 18.371 19.000 0.008 0.000 0.810 50 A HN 0.351 nan 8.150 nan 0.000 0.445 51 V N -0.817 119.105 119.914 0.013 0.000 2.488 51 V HA -0.130 3.990 4.120 0.000 0.000 0.246 51 V C 2.706 178.810 176.094 0.017 0.000 1.046 51 V CA 2.100 64.409 62.300 0.015 0.000 1.053 51 V CB -0.328 31.502 31.823 0.011 0.000 0.679 51 V HN 0.534 nan 8.190 nan 0.000 0.458 52 S N -0.079 115.630 115.700 0.014 0.000 2.387 52 S HA -0.052 4.418 4.470 0.000 0.000 0.226 52 S C 2.194 176.803 174.600 0.015 0.000 1.026 52 S CA 1.259 59.466 58.200 0.012 0.000 0.972 52 S CB -0.242 62.964 63.200 0.009 0.000 0.814 52 S HN 0.621 nan 8.310 nan 0.000 0.477 53 A N 1.117 123.948 122.820 0.018 0.000 1.898 53 A HA 0.060 4.380 4.320 0.000 0.000 0.216 53 A C 2.079 179.685 177.584 0.038 0.000 1.181 53 A CA 0.984 53.035 52.037 0.024 0.000 0.620 53 A CB -0.632 18.383 19.000 0.025 0.000 0.819 53 A HN 0.454 nan 8.150 nan 0.000 0.442 54 L N -0.716 120.537 121.223 0.049 0.000 2.093 54 L HA -0.180 4.160 4.340 0.000 0.000 0.208 54 L C 2.635 179.539 176.870 0.056 0.000 1.085 54 L CA 1.416 56.304 54.840 0.081 0.000 0.755 54 L CB -0.374 41.732 42.059 0.078 0.000 0.904 54 L HN 0.504 nan 8.230 nan 0.000 0.435 55 E N -0.848 119.372 120.200 0.033 0.000 2.047 55 E HA -0.181 4.169 4.350 0.000 0.000 0.191 55 E C 2.028 178.633 176.600 0.007 0.000 0.987 55 E CA 1.696 58.108 56.400 0.020 0.000 0.799 55 E CB -0.076 29.632 29.700 0.015 0.000 0.752 55 E HN 0.440 nan 8.360 nan 0.000 0.449 56 T N 1.380 115.938 114.554 0.006 0.000 2.607 56 T HA -0.228 4.122 4.350 0.000 0.000 0.267 56 T C 1.876 176.564 174.700 -0.019 0.000 1.049 56 T CA 1.918 64.015 62.100 -0.004 0.000 1.162 56 T CB -0.220 68.648 68.868 -0.001 0.000 0.863 56 T HN 0.003 nan 8.240 nan 0.000 0.424 57 K N 1.021 121.407 120.400 -0.023 0.000 2.103 57 K HA 0.046 4.366 4.320 0.000 0.000 0.207 57 K C 2.102 178.624 176.600 -0.130 0.000 1.048 57 K CA 1.104 57.346 56.287 -0.076 0.000 0.930 57 K CB -0.717 31.737 32.500 -0.077 0.000 0.716 57 K HN 0.287 nan 8.250 nan 0.000 0.444 58 L N -0.357 120.818 121.223 -0.080 0.000 2.056 58 L HA -0.090 4.250 4.340 0.000 0.000 0.207 58 L C 2.246 179.085 176.870 -0.052 0.000 1.078 58 L CA 1.779 56.578 54.840 -0.068 0.000 0.749 58 L CB -1.010 41.047 42.059 -0.004 0.000 0.901 58 L HN 0.545 nan 8.230 nan 0.000 0.433 59 G N -0.636 108.143 108.800 -0.035 0.000 2.440 59 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 59 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 59 G C 1.370 176.249 174.900 -0.036 0.000 1.154 59 G CA 0.702 45.785 45.100 -0.028 0.000 0.767 59 G HN 0.406 nan 8.290 nan 0.000 0.552 60 E N -0.077 120.095 120.200 -0.048 0.000 2.031 60 E HA -0.065 4.285 4.350 0.000 0.000 0.193 60 E C 2.630 179.194 176.600 -0.060 0.000 0.994 60 E CA 0.787 57.157 56.400 -0.051 0.000 0.800 60 E CB -0.215 29.449 29.700 -0.060 0.000 0.752 60 E HN 0.403 nan 8.360 nan 0.000 0.447 61 L N 0.893 122.062 121.223 -0.091 0.000 2.042 61 L HA -0.226 4.114 4.340 0.000 0.000 0.210 61 L C 2.414 179.253 176.870 -0.052 0.000 1.076 61 L CA 1.325 56.112 54.840 -0.088 0.000 0.749 61 L CB -0.379 41.598 42.059 -0.137 0.000 0.893 61 L HN 0.038 nan 8.230 nan 0.000 0.432 62 K N -0.282 120.092 120.400 -0.044 0.000 2.057 62 K HA -0.163 4.157 4.320 0.000 0.000 0.207 62 K C 2.308 178.895 176.600 -0.021 0.000 1.049 62 K CA 1.214 57.486 56.287 -0.026 0.000 0.931 62 K CB -0.141 32.347 32.500 -0.020 0.000 0.714 62 K HN 0.242 nan 8.250 nan 0.000 0.440 63 R N 0.886 121.372 120.500 -0.023 0.000 2.080 63 R HA -0.180 4.160 4.340 0.000 0.000 0.236 63 R C 2.435 178.724 176.300 -0.018 0.000 1.137 63 R CA 1.730 57.819 56.100 -0.019 0.000 0.943 63 R CB -0.200 30.089 30.300 -0.019 0.000 0.846 63 R HN 0.355 nan 8.270 nan 0.000 0.431 64 E N 0.711 120.897 120.200 -0.023 0.000 2.077 64 E HA -0.212 4.138 4.350 0.000 0.000 0.193 64 E C 1.984 178.574 176.600 -0.016 0.000 0.989 64 E CA 0.934 57.322 56.400 -0.021 0.000 0.800 64 E CB -0.017 29.666 29.700 -0.027 0.000 0.746 64 E HN 0.122 nan 8.360 nan 0.000 0.452 65 L N 1.108 122.320 121.223 -0.017 0.000 2.083 65 L HA -0.085 4.255 4.340 0.000 0.000 0.209 65 L C 2.327 179.191 176.870 -0.009 0.000 1.083 65 L CA 2.137 56.970 54.840 -0.012 0.000 0.752 65 L CB -0.792 41.260 42.059 -0.011 0.000 0.899 65 L HN 0.217 nan 8.230 nan 0.000 0.433 66 A N -0.843 121.971 122.820 -0.010 0.000 1.902 66 A HA -0.211 4.109 4.320 0.000 0.000 0.217 66 A C 1.965 179.545 177.584 -0.007 0.000 1.181 66 A CA 1.861 53.893 52.037 -0.007 0.000 0.623 66 A CB -0.759 18.236 19.000 -0.008 0.000 0.818 66 A HN 0.524 nan 8.150 nan 0.000 0.443 67 D N -0.412 119.983 120.400 -0.008 0.000 2.117 67 D HA -0.099 4.541 4.640 0.000 0.000 0.198 67 D C 1.811 178.108 176.300 -0.006 0.000 0.982 67 D CA 0.919 54.914 54.000 -0.007 0.000 0.828 67 D CB -0.381 40.414 40.800 -0.008 0.000 0.967 67 D HN 0.337 nan 8.370 nan 0.000 0.464 68 L N 0.606 121.825 121.223 -0.006 0.000 2.046 68 L HA -0.096 4.244 4.340 0.000 0.000 0.208 68 L C 2.287 179.154 176.870 -0.004 0.000 1.077 68 L CA 0.983 55.820 54.840 -0.005 0.000 0.747 68 L CB -0.181 41.874 42.059 -0.006 0.000 0.896 68 L HN 0.004 nan 8.230 nan 0.000 0.432 69 I N -1.126 119.442 120.570 -0.004 0.000 2.113 69 I HA -0.331 3.839 4.170 0.000 0.000 0.238 69 I C 2.604 178.719 176.117 -0.003 0.000 1.070 69 I CA 1.268 62.567 61.300 -0.003 0.000 1.332 69 I CB -0.648 37.350 38.000 -0.003 0.000 1.044 69 I HN 0.271 nan 8.210 nan 0.000 0.402 70 A N 0.762 123.580 122.820 -0.003 0.000 1.908 70 A HA -0.225 4.095 4.320 0.000 0.000 0.218 70 A C 2.514 180.096 177.584 -0.003 0.000 1.181 70 A CA 2.112 54.147 52.037 -0.003 0.000 0.627 70 A CB -0.890 18.108 19.000 -0.003 0.000 0.818 70 A HN 0.478 nan 8.150 nan 0.000 0.445 71 A N -1.022 121.796 122.820 -0.003 0.000 1.898 71 A HA -0.194 4.126 4.320 0.000 0.000 0.216 71 A C 2.130 179.713 177.584 -0.002 0.000 1.181 71 A CA 1.600 53.635 52.037 -0.003 0.000 0.620 71 A CB -0.544 18.454 19.000 -0.003 0.000 0.819 71 A HN 0.651 nan 8.150 nan 0.000 0.442 72 Q N -0.751 119.047 119.800 -0.002 0.000 2.084 72 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 72 Q C 2.185 178.184 176.000 -0.001 0.000 0.978 72 Q CA 1.859 57.661 55.803 -0.001 0.000 0.844 72 Q CB -0.173 28.564 28.738 -0.001 0.000 0.898 72 Q HN 0.574 nan 8.270 nan 0.000 0.426 73 K N -0.087 120.312 120.400 -0.001 0.000 2.020 73 K HA -0.149 4.171 4.320 0.000 0.000 0.212 73 K C 0.666 177.265 176.600 -0.001 0.000 1.050 73 K CA 0.870 57.156 56.287 -0.001 0.000 0.929 73 K CB -0.214 32.285 32.500 -0.001 0.000 0.714 73 K HN -0.044 nan 8.250 nan 0.000 0.443 74 L N 0.000 121.222 121.223 -0.001 0.000 0.000 74 L HA 0.000 4.340 4.340 0.000 0.000 0.000 74 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 74 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000