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 3d5s_1_C DATA FIRST_RESID 11 DATA SEQUENCE TDATIKKEQK LIQAQNLVRE FEKTHTVSAH AKAQKAVNLV SFEYKVKKMV DATA SEQUENCE LQERIDNVLK QGLVR 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.709 174.700 0.015 0.000 1.109 11 T CA 0.000 62.107 62.100 0.012 0.000 1.349 11 T CB 0.000 68.875 68.868 0.012 0.000 0.612 12 D N 1.224 121.632 120.400 0.014 0.000 2.269 12 D HA 0.162 4.792 4.640 -0.017 0.000 0.208 12 D C 2.085 178.397 176.300 0.019 0.000 0.963 12 D CA 1.002 55.011 54.000 0.015 0.000 0.864 12 D CB -0.175 40.632 40.800 0.011 0.000 0.936 12 D HN 0.588 nan 8.370 nan 0.000 0.505 13 A N 0.448 123.279 122.820 0.019 0.000 2.070 13 A HA -0.119 4.191 4.320 -0.017 0.000 0.220 13 A C 2.277 179.881 177.584 0.033 0.000 1.159 13 A CA 1.452 53.502 52.037 0.023 0.000 0.656 13 A CB -0.603 18.407 19.000 0.017 0.000 0.800 13 A HN 0.166 nan 8.150 nan 0.000 0.453 14 T N -0.306 114.269 114.554 0.034 0.000 2.978 14 T HA 0.089 4.429 4.350 -0.017 0.000 0.262 14 T C 1.716 176.455 174.700 0.065 0.000 1.063 14 T CA 0.961 63.091 62.100 0.050 0.000 1.140 14 T CB -0.237 68.655 68.868 0.041 0.000 0.886 14 T HN 0.427 nan 8.240 nan 0.000 0.470 15 I N 0.763 121.359 120.570 0.044 0.000 2.353 15 I HA -0.122 4.038 4.170 -0.017 0.000 0.248 15 I C 2.430 178.568 176.117 0.035 0.000 1.119 15 I CA 1.131 62.453 61.300 0.036 0.000 1.417 15 I CB -0.166 37.847 38.000 0.022 0.000 1.078 15 I HN 0.196 nan 8.210 nan 0.000 0.421 16 K N 1.077 121.498 120.400 0.036 0.000 2.002 16 K HA -0.191 4.118 4.320 -0.017 0.000 0.209 16 K C 2.105 178.734 176.600 0.050 0.000 1.048 16 K CA 1.391 57.697 56.287 0.032 0.000 0.930 16 K CB -0.218 32.299 32.500 0.028 0.000 0.714 16 K HN 0.256 nan 8.250 nan 0.000 0.438 17 K N 1.241 121.692 120.400 0.084 0.000 2.097 17 K HA -0.159 4.150 4.320 -0.017 0.000 0.206 17 K C 2.078 178.784 176.600 0.176 0.000 1.049 17 K CA 1.467 57.850 56.287 0.160 0.000 0.933 17 K CB -0.018 32.598 32.500 0.194 0.000 0.717 17 K HN 0.237 nan 8.250 nan 0.000 0.442 18 E N 0.393 120.666 120.200 0.123 0.000 2.106 18 E HA -0.174 4.166 4.350 -0.017 0.000 0.192 18 E C 2.179 178.756 176.600 -0.039 0.000 0.984 18 E CA 0.734 57.148 56.400 0.024 0.000 0.806 18 E CB 0.112 29.834 29.700 0.037 0.000 0.750 18 E HN 0.219 nan 8.360 nan 0.000 0.458 19 Q N 0.674 120.470 119.800 -0.008 0.000 2.119 19 Q HA -0.099 4.231 4.340 -0.017 0.000 0.201 19 Q C 2.007 177.988 176.000 -0.032 0.000 0.972 19 Q CA 0.930 56.720 55.803 -0.021 0.000 0.847 19 Q CB 0.010 28.744 28.738 -0.007 0.000 0.903 19 Q HN 0.121 nan 8.270 nan 0.000 0.433 20 K N 0.792 121.181 120.400 -0.018 0.000 2.063 20 K HA -0.097 4.213 4.320 -0.017 0.000 0.208 20 K C 2.026 178.590 176.600 -0.061 0.000 1.048 20 K CA 0.463 56.734 56.287 -0.026 0.000 0.928 20 K CB -0.654 31.847 32.500 0.001 0.000 0.713 20 K HN 0.210 nan 8.250 nan 0.000 0.442 21 L N 1.539 122.698 121.223 -0.107 0.000 2.012 21 L HA -0.161 4.168 4.340 -0.017 0.000 0.210 21 L C 2.184 178.965 176.870 -0.149 0.000 1.073 21 L CA 1.596 56.315 54.840 -0.202 0.000 0.748 21 L CB -0.577 41.195 42.059 -0.479 0.000 0.891 21 L HN 0.106 nan 8.230 nan 0.000 0.431 22 I N -0.647 119.852 120.570 -0.117 0.000 2.202 22 I HA -0.296 3.864 4.170 -0.017 0.000 0.242 22 I C 2.684 178.767 176.117 -0.057 0.000 1.091 22 I CA 0.819 62.071 61.300 -0.081 0.000 1.368 22 I CB -0.587 37.377 38.000 -0.060 0.000 1.058 22 I HN 0.307 nan 8.210 nan 0.000 0.410 23 Q N 0.997 120.767 119.800 -0.050 0.000 2.077 23 Q HA -0.244 4.086 4.340 -0.017 0.000 0.206 23 Q C 2.467 178.443 176.000 -0.040 0.000 0.989 23 Q CA 2.276 58.056 55.803 -0.038 0.000 0.853 23 Q CB -0.496 28.221 28.738 -0.036 0.000 0.907 23 Q HN 0.612 nan 8.270 nan 0.000 0.418 24 A N 0.895 123.684 122.820 -0.052 0.000 1.858 24 A HA -0.249 4.061 4.320 -0.017 0.000 0.216 24 A C 2.087 179.651 177.584 -0.035 0.000 1.190 24 A CA 1.766 53.773 52.037 -0.049 0.000 0.617 24 A CB -0.667 18.297 19.000 -0.061 0.000 0.827 24 A HN 0.458 nan 8.150 nan 0.000 0.443 25 Q N -0.427 119.346 119.800 -0.045 0.000 2.112 25 Q HA -0.241 4.089 4.340 -0.017 0.000 0.206 25 Q C 1.985 177.978 176.000 -0.012 0.000 0.987 25 Q CA 1.885 57.668 55.803 -0.032 0.000 0.858 25 Q CB -0.345 28.363 28.738 -0.050 0.000 0.905 25 Q HN 0.799 nan 8.270 nan 0.000 0.420 26 N N 0.188 118.879 118.700 -0.015 0.000 2.106 26 N HA -0.102 4.628 4.740 -0.017 0.000 0.188 26 N C 1.684 177.204 175.510 0.016 0.000 1.029 26 N CA 0.888 53.937 53.050 -0.001 0.000 0.848 26 N CB -0.016 38.467 38.487 -0.007 0.000 1.007 26 N HN 0.101 nan 8.380 nan 0.000 0.423 27 L N -0.014 121.215 121.223 0.010 0.000 2.141 27 L HA -0.087 4.243 4.340 -0.017 0.000 0.209 27 L C 2.033 178.944 176.870 0.069 0.000 1.094 27 L CA 0.531 55.386 54.840 0.024 0.000 0.763 27 L CB -0.278 41.774 42.059 -0.012 0.000 0.908 27 L HN 0.086 nan 8.230 nan 0.000 0.437 28 V N -0.073 119.877 119.914 0.060 0.000 2.307 28 V HA -0.280 3.830 4.120 -0.017 0.000 0.245 28 V C 2.688 178.855 176.094 0.123 0.000 1.045 28 V CA 1.837 64.205 62.300 0.113 0.000 1.024 28 V CB -0.529 31.334 31.823 0.067 0.000 0.651 28 V HN 0.440 nan 8.190 nan 0.000 0.449 29 R N -0.211 120.331 120.500 0.069 0.000 2.105 29 R HA -0.190 4.140 4.340 -0.017 0.000 0.239 29 R C 2.366 178.709 176.300 0.072 0.000 1.135 29 R CA 1.639 57.771 56.100 0.053 0.000 0.967 29 R CB -0.218 30.099 30.300 0.029 0.000 0.861 29 R HN 0.424 nan 8.270 nan 0.000 0.442 30 E N -0.114 120.140 120.200 0.090 0.000 2.106 30 E HA -0.185 4.155 4.350 -0.017 0.000 0.192 30 E C 1.614 178.322 176.600 0.179 0.000 0.984 30 E CA 0.846 57.310 56.400 0.106 0.000 0.806 30 E CB -0.228 29.525 29.700 0.089 0.000 0.750 30 E HN 0.279 nan 8.360 nan 0.000 0.458 31 F N 2.188 122.152 119.950 0.024 0.000 2.134 31 F HA -0.133 4.384 4.527 -0.016 0.000 0.299 31 F C 1.937 177.748 175.800 0.019 0.000 1.097 31 F CA 1.487 59.499 58.000 0.020 0.000 1.264 31 F CB -0.320 38.681 39.000 0.001 0.000 1.001 31 F HN 0.005 nan 8.300 nan 0.000 0.479 32 E N -0.191 119.958 120.200 -0.084 0.000 2.333 32 E HA -0.198 4.142 4.350 -0.017 0.000 0.198 32 E C 1.984 178.634 176.600 0.083 0.000 1.007 32 E CA 1.099 57.414 56.400 -0.141 0.000 0.845 32 E CB -0.015 29.659 29.700 -0.043 0.000 0.766 32 E HN 0.479 nan 8.360 nan 0.000 0.507 33 K N -0.702 119.755 120.400 0.095 0.000 2.202 33 K HA 0.002 4.312 4.320 -0.017 0.000 0.201 33 K C 2.114 178.774 176.600 0.099 0.000 1.051 33 K CA 1.495 57.833 56.287 0.085 0.000 0.977 33 K CB 0.357 32.891 32.500 0.057 0.000 0.792 33 K HN 0.140 nan 8.250 nan 0.000 0.469 34 T N -3.336 111.316 114.554 0.164 0.000 3.000 34 T HA 0.052 4.392 4.350 -0.017 0.000 0.248 34 T C 0.437 175.269 174.700 0.219 0.000 1.034 34 T CA -0.142 62.042 62.100 0.141 0.000 1.060 34 T CB -0.181 68.767 68.868 0.134 0.000 0.983 34 T HN 0.266 nan 8.240 nan 0.000 0.482 35 H N 2.473 121.516 119.070 -0.044 0.000 2.820 35 H HA -0.152 4.394 4.556 -0.016 0.000 0.295 35 H C -0.053 175.376 175.328 0.170 0.000 1.187 35 H CA 0.565 56.562 56.048 -0.084 0.000 1.144 35 H CB -2.241 27.431 29.762 -0.149 0.000 1.354 35 H HN 0.732 nan 8.280 nan 0.000 0.395 36 T N -3.601 111.173 114.554 0.367 0.000 2.902 36 T HA 0.413 4.753 4.350 -0.017 0.000 0.280 36 T C 1.549 176.417 174.700 0.279 0.000 0.992 36 T CA -0.370 61.884 62.100 0.256 0.000 1.015 36 T CB 2.184 71.154 68.868 0.170 0.000 1.044 36 T HN -0.014 nan 8.240 nan 0.000 0.520 37 V N 1.161 121.177 119.914 0.170 0.000 2.427 37 V HA -0.137 3.973 4.120 -0.017 0.000 0.248 37 V C 2.985 179.133 176.094 0.090 0.000 1.051 37 V CA 2.220 64.603 62.300 0.140 0.000 1.048 37 V CB -0.843 31.036 31.823 0.093 0.000 0.666 37 V HN 1.093 nan 8.190 nan 0.000 0.456 38 S N 0.092 115.833 115.700 0.069 0.000 2.353 38 S HA -0.214 4.246 4.470 -0.017 0.000 0.222 38 S C 2.146 176.742 174.600 -0.008 0.000 1.035 38 S CA 1.799 60.013 58.200 0.024 0.000 1.025 38 S CB -0.359 62.861 63.200 0.034 0.000 0.902 38 S HN 0.616 nan 8.310 nan 0.000 0.440 39 A N 0.453 123.305 122.820 0.055 0.000 1.972 39 A HA -0.098 4.212 4.320 -0.017 0.000 0.219 39 A C 1.911 179.344 177.584 -0.252 0.000 1.169 39 A CA 2.104 54.169 52.037 0.046 0.000 0.635 39 A CB -1.246 17.923 19.000 0.282 0.000 0.810 39 A HN 0.844 nan 8.150 nan 0.000 0.446 40 H N 0.340 119.062 119.070 -0.579 0.000 2.321 40 H HA 0.024 4.570 4.556 -0.017 0.000 0.300 40 H C 2.129 177.110 175.328 -0.578 0.000 1.087 40 H CA 2.068 57.402 56.048 -1.190 0.000 1.319 40 H CB -0.493 28.827 29.762 -0.737 0.000 1.379 40 H HN 0.338 nan 8.280 nan 0.000 0.501 41 A N 1.289 123.793 122.820 -0.527 0.000 1.883 41 A HA -0.205 4.105 4.320 -0.017 0.000 0.217 41 A C 2.334 179.719 177.584 -0.332 0.000 1.186 41 A CA 2.033 53.803 52.037 -0.445 0.000 0.624 41 A CB -0.487 18.384 19.000 -0.214 0.000 0.822 41 A HN 0.558 nan 8.150 nan 0.000 0.444 42 K N -0.399 119.860 120.400 -0.235 0.000 2.057 42 K HA -0.071 4.239 4.320 -0.017 0.000 0.207 42 K C 2.367 178.862 176.600 -0.175 0.000 1.049 42 K CA 1.152 57.344 56.287 -0.159 0.000 0.931 42 K CB -0.365 32.078 32.500 -0.094 0.000 0.714 42 K HN 0.448 nan 8.250 nan 0.000 0.440 43 A N 1.460 124.142 122.820 -0.230 0.000 1.858 43 A HA -0.248 4.062 4.320 -0.017 0.000 0.216 43 A C 2.232 179.695 177.584 -0.202 0.000 1.190 43 A CA 1.680 53.607 52.037 -0.183 0.000 0.617 43 A CB -0.574 18.314 19.000 -0.186 0.000 0.827 43 A HN 0.223 nan 8.150 nan 0.000 0.443 44 Q N 0.194 119.795 119.800 -0.331 0.000 2.061 44 Q HA -0.205 4.125 4.340 -0.017 0.000 0.204 44 Q C 2.065 177.952 176.000 -0.189 0.000 0.984 44 Q CA 2.523 58.161 55.803 -0.276 0.000 0.846 44 Q CB -0.359 28.105 28.738 -0.456 0.000 0.902 44 Q HN 0.674 nan 8.270 nan 0.000 0.421 45 K N -0.877 119.406 120.400 -0.195 0.000 2.026 45 K HA -0.149 4.161 4.320 -0.017 0.000 0.208 45 K C 1.924 178.462 176.600 -0.103 0.000 1.048 45 K CA 1.336 57.544 56.287 -0.132 0.000 0.929 45 K CB -0.388 32.040 32.500 -0.120 0.000 0.713 45 K HN 0.248 nan 8.250 nan 0.000 0.439 46 A N 0.754 123.512 122.820 -0.103 0.000 1.892 46 A HA -0.152 4.158 4.320 -0.017 0.000 0.218 46 A C 2.278 179.815 177.584 -0.077 0.000 1.188 46 A CA 1.935 53.924 52.037 -0.079 0.000 0.631 46 A CB -0.824 18.134 19.000 -0.071 0.000 0.822 46 A HN 0.201 nan 8.150 nan 0.000 0.447 47 V N 1.003 120.868 119.914 -0.082 0.000 2.343 47 V HA -0.253 3.857 4.120 -0.017 0.000 0.247 47 V C 2.147 178.186 176.094 -0.093 0.000 1.051 47 V CA 2.083 64.338 62.300 -0.075 0.000 1.036 47 V CB -0.959 30.829 31.823 -0.059 0.000 0.654 47 V HN 0.561 nan 8.190 nan 0.000 0.451 48 N N 0.014 118.657 118.700 -0.094 0.000 2.443 48 N HA -0.074 4.655 4.740 -0.017 0.000 0.184 48 N C 1.533 176.972 175.510 -0.119 0.000 1.037 48 N CA 1.063 54.052 53.050 -0.102 0.000 0.896 48 N CB -0.189 38.252 38.487 -0.076 0.000 0.959 48 N HN 0.437 nan 8.380 nan 0.000 0.442 49 L N 0.242 121.406 121.223 -0.098 0.000 2.446 49 L HA 0.104 4.433 4.340 -0.017 0.000 0.219 49 L C 0.208 177.024 176.870 -0.089 0.000 1.116 49 L CA 0.010 54.800 54.840 -0.083 0.000 0.844 49 L CB 0.206 42.232 42.059 -0.055 0.000 0.970 49 L HN -0.166 nan 8.230 nan 0.000 0.457 50 V N 0.605 120.459 119.914 -0.100 0.000 2.585 50 V HA -0.050 4.059 4.120 -0.017 0.000 0.296 50 V C 0.975 176.991 176.094 -0.130 0.000 1.035 50 V CA 0.101 62.370 62.300 -0.052 0.000 1.084 50 V CB 1.119 32.923 31.823 -0.030 0.000 0.953 50 V HN 0.235 nan 8.190 nan 0.000 0.483 51 S N 3.423 119.114 115.700 -0.014 0.000 2.566 51 S HA 0.121 4.581 4.470 -0.017 0.000 0.280 51 S C 0.808 175.320 174.600 -0.147 0.000 1.343 51 S CA -0.233 57.917 58.200 -0.084 0.000 1.036 51 S CB 0.020 63.214 63.200 -0.010 0.000 0.866 51 S HN 0.444 nan 8.310 nan 0.000 0.526 52 F N 1.508 121.447 119.950 -0.019 0.000 2.641 52 F HA 0.030 4.553 4.527 -0.007 0.000 0.298 52 F C 2.219 177.967 175.800 -0.086 0.000 1.146 52 F CA 0.602 58.586 58.000 -0.026 0.000 1.464 52 F CB -0.277 38.709 39.000 -0.024 0.000 1.101 52 F HN 0.696 nan 8.300 nan 0.000 0.585 53 E N -0.616 119.542 120.200 -0.070 0.000 2.153 53 E HA -0.199 4.140 4.350 -0.017 0.000 0.194 53 E C 0.465 176.831 176.600 -0.390 0.000 0.988 53 E CA 1.089 57.303 56.400 -0.310 0.000 0.811 53 E CB -0.125 29.210 29.700 -0.608 0.000 0.746 53 E HN 0.483 nan 8.360 nan 0.000 0.466 54 Y N 0.821 121.132 120.300 0.018 0.000 2.756 54 Y HA 0.119 4.661 4.550 -0.012 0.000 0.300 54 Y C 1.387 177.289 175.900 0.002 0.000 1.113 54 Y CA -0.397 57.705 58.100 0.003 0.000 1.291 54 Y CB -0.200 38.249 38.460 -0.018 0.000 1.175 54 Y HN -0.025 nan 8.280 nan 0.000 0.534 55 K N -1.282 119.184 120.400 0.109 0.000 2.163 55 K HA -0.227 4.083 4.320 -0.017 0.000 0.210 55 K C 1.346 178.000 176.600 0.090 0.000 1.048 55 K CA 2.177 58.528 56.287 0.107 0.000 0.928 55 K CB -0.951 31.626 32.500 0.128 0.000 0.716 55 K HN 0.276 nan 8.250 nan 0.000 0.459 56 V N 1.525 121.494 119.914 0.092 0.000 2.283 56 V HA -0.166 3.943 4.120 -0.017 0.000 0.243 56 V C 2.461 178.593 176.094 0.063 0.000 1.039 56 V CA 2.033 64.376 62.300 0.072 0.000 1.016 56 V CB -0.458 31.404 31.823 0.065 0.000 0.650 56 V HN 0.335 nan 8.190 nan 0.000 0.449 57 K N 0.749 121.195 120.400 0.077 0.000 2.365 57 K HA -0.100 4.210 4.320 -0.017 0.000 0.199 57 K C 1.987 178.602 176.600 0.024 0.000 1.045 57 K CA 1.255 57.565 56.287 0.039 0.000 0.962 57 K CB -0.308 32.199 32.500 0.012 0.000 0.759 57 K HN 0.391 nan 8.250 nan 0.000 0.469 58 K N -0.133 120.291 120.400 0.040 0.000 2.062 58 K HA -0.049 4.260 4.320 -0.017 0.000 0.205 58 K C 1.886 178.492 176.600 0.010 0.000 1.051 58 K CA 1.409 57.702 56.287 0.009 0.000 0.941 58 K CB -0.045 32.449 32.500 -0.009 0.000 0.719 58 K HN 0.136 nan 8.250 nan 0.000 0.440 59 M N 0.341 119.957 119.600 0.027 0.000 2.117 59 M HA -0.166 4.304 4.480 -0.017 0.000 0.262 59 M C 2.119 178.434 176.300 0.024 0.000 1.065 59 M CA 1.313 56.630 55.300 0.029 0.000 1.114 59 M CB -0.192 32.431 32.600 0.037 0.000 1.361 59 M HN -0.027 nan 8.290 nan 0.000 0.408 60 V N 0.773 120.700 119.914 0.023 0.000 2.358 60 V HA -0.233 3.877 4.120 -0.017 0.000 0.246 60 V C 2.314 178.419 176.094 0.018 0.000 1.047 60 V CA 1.530 63.842 62.300 0.019 0.000 1.035 60 V CB -0.718 31.115 31.823 0.016 0.000 0.658 60 V HN 0.451 nan 8.190 nan 0.000 0.452 61 L N -0.365 120.865 121.223 0.013 0.000 2.017 61 L HA -0.215 4.114 4.340 -0.017 0.000 0.208 61 L C 2.688 179.575 176.870 0.028 0.000 1.073 61 L CA 1.752 56.601 54.840 0.014 0.000 0.745 61 L CB -0.544 41.514 42.059 -0.003 0.000 0.894 61 L HN 0.352 nan 8.230 nan 0.000 0.432 62 Q N 0.522 120.334 119.800 0.021 0.000 2.084 62 Q HA -0.270 4.060 4.340 -0.017 0.000 0.202 62 Q C 1.961 177.986 176.000 0.043 0.000 0.978 62 Q CA 1.900 57.721 55.803 0.029 0.000 0.844 62 Q CB -0.102 28.648 28.738 0.019 0.000 0.898 62 Q HN 0.327 nan 8.270 nan 0.000 0.426 63 E N -0.074 120.147 120.200 0.034 0.000 2.110 63 E HA -0.156 4.184 4.350 -0.017 0.000 0.193 63 E C 1.826 178.447 176.600 0.035 0.000 0.988 63 E CA 1.312 57.731 56.400 0.032 0.000 0.804 63 E CB -0.038 29.677 29.700 0.024 0.000 0.745 63 E HN 0.378 nan 8.360 nan 0.000 0.458 64 R N -0.257 120.266 120.500 0.038 0.000 2.092 64 R HA -0.021 4.308 4.340 -0.017 0.000 0.231 64 R C 2.432 178.773 176.300 0.070 0.000 1.119 64 R CA 1.420 57.542 56.100 0.038 0.000 0.970 64 R CB -0.296 30.026 30.300 0.037 0.000 0.864 64 R HN 0.290 nan 8.270 nan 0.000 0.440 65 I N 0.952 121.595 120.570 0.122 0.000 2.202 65 I HA -0.264 3.896 4.170 -0.017 0.000 0.242 65 I C 1.525 177.754 176.117 0.187 0.000 1.091 65 I CA 1.257 62.701 61.300 0.239 0.000 1.368 65 I CB -0.321 37.794 38.000 0.191 0.000 1.058 65 I HN 0.124 nan 8.210 nan 0.000 0.410 66 D N 0.977 121.440 120.400 0.105 0.000 2.190 66 D HA -0.176 4.454 4.640 -0.017 0.000 0.200 66 D C 1.793 178.111 176.300 0.031 0.000 0.992 66 D CA 1.187 55.226 54.000 0.065 0.000 0.854 66 D CB -0.470 40.357 40.800 0.045 0.000 0.936 66 D HN 0.358 nan 8.370 nan 0.000 0.462 67 N N 0.265 118.974 118.700 0.015 0.000 2.171 67 N HA -0.085 4.645 4.740 -0.017 0.000 0.184 67 N C 2.087 177.551 175.510 -0.075 0.000 1.021 67 N CA 0.360 53.398 53.050 -0.021 0.000 0.854 67 N CB -0.428 38.048 38.487 -0.019 0.000 0.994 67 N HN 0.087 nan 8.380 nan 0.000 0.426 68 V N 1.644 121.471 119.914 -0.145 0.000 2.407 68 V HA -0.144 3.966 4.120 -0.017 0.000 0.248 68 V C 2.302 178.235 176.094 -0.269 0.000 1.055 68 V CA 1.100 63.156 62.300 -0.408 0.000 1.049 68 V CB -0.531 30.750 31.823 -0.903 0.000 0.662 68 V HN 0.225 nan 8.190 nan 0.000 0.455 69 L N -0.530 120.651 121.223 -0.070 0.000 2.141 69 L HA -0.156 4.174 4.340 -0.017 0.000 0.209 69 L C 2.541 179.388 176.870 -0.039 0.000 1.094 69 L CA 1.503 56.322 54.840 -0.036 0.000 0.763 69 L CB -0.551 41.496 42.059 -0.020 0.000 0.908 69 L HN 0.292 nan 8.230 nan 0.000 0.437 70 K N -0.301 120.079 120.400 -0.033 0.000 2.148 70 K HA -0.177 4.133 4.320 -0.017 0.000 0.204 70 K C 2.124 178.714 176.600 -0.016 0.000 1.050 70 K CA 1.094 57.370 56.287 -0.019 0.000 0.942 70 K CB -0.074 32.419 32.500 -0.013 0.000 0.724 70 K HN 0.332 nan 8.250 nan 0.000 0.446 71 Q N -0.277 119.508 119.800 -0.026 0.000 2.123 71 Q HA 0.002 4.332 4.340 -0.017 0.000 0.199 71 Q C 0.360 176.377 176.000 0.028 0.000 0.966 71 Q CA 0.927 56.735 55.803 0.009 0.000 0.845 71 Q CB 0.391 29.157 28.738 0.046 0.000 0.907 71 Q HN 0.408 nan 8.270 nan 0.000 0.439 72 G N -0.724 108.087 108.800 0.017 0.000 2.592 72 G HA2 -0.063 3.886 3.960 -0.017 0.000 0.685 72 G HA3 -0.063 3.886 3.960 -0.017 0.000 0.685 72 G C -1.257 173.690 174.900 0.077 0.000 1.278 72 G CA -1.040 44.081 45.100 0.034 0.000 0.822 72 G HN 0.045 nan 8.290 nan 0.000 0.652 73 L N 0.127 121.388 121.223 0.063 0.000 2.387 73 L HA 0.827 5.157 4.340 -0.017 0.000 0.266 73 L C 0.742 177.662 176.870 0.083 0.000 1.059 73 L CA -1.241 53.660 54.840 0.103 0.000 0.801 73 L CB 1.851 43.970 42.059 0.100 0.000 1.223 73 L HN 1.056 nan 8.230 nan 0.000 0.456 74 V N -1.209 118.761 119.914 0.092 0.000 2.538 74 V HA 0.806 4.916 4.120 -0.017 0.000 0.265 74 V C -0.115 176.013 176.094 0.057 0.000 0.977 74 V CA -0.062 62.270 62.300 0.055 0.000 0.852 74 V CB 0.464 32.303 31.823 0.026 0.000 1.058 74 V HN 1.098 nan 8.190 nan 0.000 0.462 75 R N 0.000 120.531 120.500 0.051 0.000 0.000 75 R HA 0.000 4.330 4.340 -0.017 0.000 0.000 75 R CA 0.000 56.128 56.100 0.047 0.000 0.000 75 R CB 0.000 30.323 30.300 0.038 0.000 0.000 75 R HN 0.000 nan 8.270 nan 0.000 0.000