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 2fyu_1_H DATA FIRST_RESID 15 DATA SEQUENCE DPLTTVREQc EQLEKCVKAR ERLELcDERV SSRSQTEEDc TEELLDFLHA DATA SEQUENCE RDHcVAHKLF NSLK 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.297 176.300 -0.004 0.000 2.045 15 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 15 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 16 P HA 0.027 nan 4.420 nan 0.000 0.233 16 P C 1.574 178.878 177.300 0.007 0.000 1.167 16 P CA -0.127 62.971 63.100 -0.003 0.000 0.770 16 P CB 0.290 31.982 31.700 -0.013 0.000 0.837 17 L N 0.772 122.000 121.223 0.007 0.000 2.043 17 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 17 L C 1.971 178.855 176.870 0.024 0.000 1.075 17 L CA 2.319 57.170 54.840 0.019 0.000 0.752 17 L CB -1.619 40.450 42.059 0.017 0.000 0.891 17 L HN -0.039 nan 8.230 nan 0.000 0.432 18 T N -1.697 112.869 114.554 0.021 0.000 2.708 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 18 T C 1.719 176.435 174.700 0.028 0.000 1.037 18 T CA 1.867 63.982 62.100 0.026 0.000 1.146 18 T CB -0.874 68.006 68.868 0.021 0.000 0.865 18 T HN 0.451 nan 8.240 nan 0.000 0.435 19 T N 2.062 116.629 114.554 0.022 0.000 2.653 19 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 19 T C 2.152 176.869 174.700 0.028 0.000 1.035 19 T CA 1.257 63.371 62.100 0.022 0.000 1.154 19 T CB -0.721 68.157 68.868 0.016 0.000 0.862 19 T HN 0.179 nan 8.240 nan 0.000 0.441 20 V N 0.971 120.903 119.914 0.030 0.000 2.407 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 20 V C 2.651 178.767 176.094 0.037 0.000 1.041 20 V CA 1.365 63.686 62.300 0.035 0.000 1.040 20 V CB -0.498 31.348 31.823 0.038 0.000 0.671 20 V HN 0.327 nan 8.190 nan 0.000 0.455 21 R N -0.047 120.475 120.500 0.038 0.000 2.081 21 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 21 R C 2.300 178.638 176.300 0.064 0.000 1.131 21 R CA 1.652 57.778 56.100 0.044 0.000 0.960 21 R CB -0.264 30.067 30.300 0.050 0.000 0.856 21 R HN 0.591 nan 8.270 nan 0.000 0.436 22 E N 0.460 120.695 120.200 0.058 0.000 2.058 22 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 22 E C 2.112 178.745 176.600 0.056 0.000 0.997 22 E CA 1.138 57.574 56.400 0.059 0.000 0.801 22 E CB 0.035 29.762 29.700 0.045 0.000 0.746 22 E HN 0.384 nan 8.360 nan 0.000 0.450 23 Q N -0.397 119.431 119.800 0.047 0.000 2.167 23 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 23 Q C 2.288 178.317 176.000 0.048 0.000 0.970 23 Q CA 0.847 56.676 55.803 0.044 0.000 0.855 23 Q CB 0.006 28.767 28.738 0.039 0.000 0.911 23 Q HN 0.362 nan 8.270 nan 0.000 0.438 24 c N 0.408 119.037 118.600 0.048 0.000 2.466 24 c HA -0.070 4.500 4.570 -0.000 0.000 0.278 24 c C 2.314 176.440 174.090 0.059 0.000 1.288 24 c CA 0.482 56.836 56.329 0.041 0.000 1.722 24 c CB -0.512 42.008 42.510 0.016 0.000 2.017 24 c HN 0.536 nan 8.230 nan 0.000 0.488 25 E N 0.334 120.592 120.200 0.097 0.000 2.209 25 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 25 E C 2.143 178.813 176.600 0.116 0.000 0.993 25 E CA 1.011 57.509 56.400 0.163 0.000 0.819 25 E CB -0.141 29.677 29.700 0.198 0.000 0.745 25 E HN 0.608 nan 8.360 nan 0.000 0.477 26 Q N -0.098 119.748 119.800 0.078 0.000 2.152 26 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 26 Q C 0.233 176.264 176.000 0.052 0.000 0.985 26 Q CA 0.675 56.512 55.803 0.057 0.000 0.863 26 Q CB -0.028 28.736 28.738 0.045 0.000 0.904 26 Q HN 0.219 nan 8.270 nan 0.000 0.422 27 L N 0.462 121.716 121.223 0.051 0.000 2.461 27 L HA -0.059 4.281 4.340 -0.000 0.000 0.272 27 L C 1.182 178.078 176.870 0.043 0.000 1.197 27 L CA 0.252 55.115 54.840 0.038 0.000 0.836 27 L CB 0.721 42.796 42.059 0.027 0.000 1.105 27 L HN 0.051 nan 8.230 nan 0.000 0.477 28 E N 1.112 121.329 120.200 0.028 0.000 2.106 28 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 28 E C 1.669 178.291 176.600 0.036 0.000 0.984 28 E CA 1.445 57.862 56.400 0.028 0.000 0.806 28 E CB 0.207 29.916 29.700 0.015 0.000 0.750 28 E HN 0.453 nan 8.360 nan 0.000 0.458 29 K N -0.531 119.886 120.400 0.029 0.000 2.097 29 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 29 K C 2.013 178.663 176.600 0.083 0.000 1.050 29 K CA 1.161 57.470 56.287 0.035 0.000 0.938 29 K CB -0.181 32.322 32.500 0.005 0.000 0.718 29 K HN 0.195 nan 8.250 nan 0.000 0.442 30 C N -0.152 119.214 119.300 0.110 0.000 2.440 30 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 30 C C 2.484 177.632 174.990 0.264 0.000 1.295 30 C CA 0.290 59.454 59.018 0.242 0.000 1.738 30 C CB -0.600 27.276 27.740 0.227 0.000 1.987 30 C HN 0.224 nan 8.230 nan 0.000 0.492 31 V N 1.254 121.253 119.914 0.142 0.000 2.295 31 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 31 V C 2.523 178.648 176.094 0.052 0.000 1.049 31 V CA 1.780 64.128 62.300 0.079 0.000 1.024 31 V CB -0.597 31.257 31.823 0.051 0.000 0.648 31 V HN 0.543 nan 8.190 nan 0.000 0.447 32 K N -0.036 120.398 120.400 0.057 0.000 2.211 32 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 32 K C 2.161 178.790 176.600 0.048 0.000 1.050 32 K CA 1.377 57.688 56.287 0.040 0.000 0.945 32 K CB -0.247 32.273 32.500 0.033 0.000 0.732 32 K HN 0.505 nan 8.250 nan 0.000 0.451 33 A N 1.068 123.947 122.820 0.099 0.000 1.935 33 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 33 A C 2.090 179.704 177.584 0.051 0.000 1.178 33 A CA 0.614 52.730 52.037 0.131 0.000 0.640 33 A CB -0.238 18.912 19.000 0.250 0.000 0.825 33 A HN 0.142 nan 8.150 nan 0.000 0.447 34 R N -0.184 120.288 120.500 -0.046 0.000 2.091 34 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 34 R C 2.141 178.350 176.300 -0.152 0.000 1.136 34 R CA 1.761 57.689 56.100 -0.286 0.000 0.959 34 R CB -0.165 29.940 30.300 -0.326 0.000 0.856 34 R HN 0.547 nan 8.270 nan 0.000 0.437 35 E N -0.067 120.091 120.200 -0.070 0.000 2.106 35 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 35 E C 2.034 178.613 176.600 -0.035 0.000 0.984 35 E CA 0.847 57.220 56.400 -0.046 0.000 0.806 35 E CB 0.045 29.731 29.700 -0.023 0.000 0.750 35 E HN 0.286 nan 8.360 nan 0.000 0.458 36 R N 0.266 120.754 120.500 -0.020 0.000 2.115 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 36 R C 2.478 178.767 176.300 -0.018 0.000 1.111 36 R CA 0.669 56.763 56.100 -0.010 0.000 0.976 36 R CB -0.157 30.148 30.300 0.007 0.000 0.870 36 R HN 0.093 nan 8.270 nan 0.000 0.445 37 L N 1.194 122.395 121.223 -0.037 0.000 2.056 37 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 37 L C 1.711 178.545 176.870 -0.060 0.000 1.078 37 L CA 1.804 56.612 54.840 -0.052 0.000 0.749 37 L CB -0.234 41.770 42.059 -0.092 0.000 0.901 37 L HN 0.080 nan 8.230 nan 0.000 0.433 38 E N -0.491 119.664 120.200 -0.075 0.000 2.085 38 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 38 E C 2.172 178.749 176.600 -0.039 0.000 0.994 38 E CA 1.652 58.015 56.400 -0.062 0.000 0.801 38 E CB -0.275 29.385 29.700 -0.066 0.000 0.743 38 E HN 0.445 nan 8.360 nan 0.000 0.453 39 L N -0.040 121.165 121.223 -0.031 0.000 2.465 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 39 L C 2.155 179.015 176.870 -0.017 0.000 1.145 39 L CA 0.310 55.138 54.840 -0.021 0.000 0.834 39 L CB 0.057 42.106 42.059 -0.016 0.000 0.944 39 L HN 0.314 nan 8.230 nan 0.000 0.451 40 c N -0.749 117.840 118.600 -0.019 0.000 2.519 40 c HA -0.067 4.503 4.570 -0.000 0.000 0.281 40 c C 2.406 176.487 174.090 -0.015 0.000 1.331 40 c CA 0.314 56.635 56.329 -0.014 0.000 1.725 40 c CB -0.474 42.030 42.510 -0.010 0.000 2.079 40 c HN 0.541 nan 8.230 nan 0.000 0.496 41 D N 0.752 121.138 120.400 -0.022 0.000 2.133 41 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 41 D C 1.917 178.207 176.300 -0.017 0.000 1.001 41 D CA 1.773 55.760 54.000 -0.022 0.000 0.844 41 D CB -0.510 40.271 40.800 -0.031 0.000 0.944 41 D HN 0.663 nan 8.370 nan 0.000 0.447 42 E N 0.170 120.359 120.200 -0.018 0.000 2.106 42 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 42 E C 2.191 178.785 176.600 -0.011 0.000 0.984 42 E CA 0.335 56.726 56.400 -0.015 0.000 0.806 42 E CB 0.079 29.770 29.700 -0.015 0.000 0.750 42 E HN 0.090 nan 8.360 nan 0.000 0.458 43 R N 0.229 120.722 120.500 -0.010 0.000 2.115 43 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 43 R C 1.738 178.035 176.300 -0.006 0.000 1.111 43 R CA 0.914 57.009 56.100 -0.008 0.000 0.976 43 R CB 0.210 30.505 30.300 -0.007 0.000 0.870 43 R HN 0.102 nan 8.270 nan 0.000 0.445 44 V N -0.577 119.333 119.914 -0.007 0.000 3.085 44 V HA -0.053 4.066 4.120 -0.000 0.000 0.245 44 V C 1.925 178.016 176.094 -0.005 0.000 1.114 44 V CA 0.971 63.268 62.300 -0.005 0.000 1.108 44 V CB 0.644 32.464 31.823 -0.004 0.000 0.798 44 V HN 0.272 nan 8.190 nan 0.000 0.471 45 S N 0.688 116.385 115.700 -0.006 0.000 2.380 45 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 45 S C 2.127 176.724 174.600 -0.005 0.000 1.043 45 S CA 2.035 60.232 58.200 -0.006 0.000 1.038 45 S CB -0.376 62.819 63.200 -0.007 0.000 0.872 45 S HN 0.552 nan 8.310 nan 0.000 0.456 46 S N 0.120 115.817 115.700 -0.005 0.000 2.447 46 S HA 0.084 4.554 4.470 -0.000 0.000 0.233 46 S C 0.948 175.546 174.600 -0.004 0.000 1.006 46 S CA 0.709 58.906 58.200 -0.005 0.000 0.957 46 S CB 0.041 63.237 63.200 -0.005 0.000 0.773 46 S HN 0.294 nan 8.310 nan 0.000 0.507 47 R N -0.187 120.311 120.500 -0.003 0.000 2.807 47 R HA 0.418 4.758 4.340 -0.000 0.000 0.276 47 R C 0.574 176.873 176.300 -0.002 0.000 0.979 47 R CA -0.203 55.896 56.100 -0.002 0.000 0.928 47 R CB 1.646 31.945 30.300 -0.002 0.000 1.191 47 R HN 0.075 nan 8.270 nan 0.000 0.471 48 S N 0.917 116.616 115.700 -0.002 0.000 2.338 48 S HA -0.095 4.375 4.470 -0.000 0.000 0.218 48 S C 0.326 174.926 174.600 -0.001 0.000 1.032 48 S CA 1.108 59.308 58.200 -0.001 0.000 0.999 48 S CB 0.055 63.254 63.200 -0.001 0.000 0.905 48 S HN 0.466 nan 8.310 nan 0.000 0.439 49 Q N 0.815 120.615 119.800 -0.001 0.000 2.394 49 Q HA 0.481 4.821 4.340 -0.000 0.000 0.259 49 Q C -0.831 175.169 176.000 -0.001 0.000 1.021 49 Q CA -0.152 55.650 55.803 -0.000 0.000 0.805 49 Q CB 1.612 30.350 28.738 -0.000 0.000 1.226 49 Q HN 0.180 nan 8.270 nan 0.000 0.476 50 T N 0.885 115.439 114.554 -0.000 0.000 2.906 50 T HA 0.258 4.607 4.350 -0.000 0.000 0.295 50 T C 0.315 175.015 174.700 0.000 0.000 1.061 50 T CA -0.483 61.617 62.100 -0.000 0.000 1.000 50 T CB 1.332 70.199 68.868 -0.001 0.000 1.103 50 T HN 0.511 nan 8.240 nan 0.000 0.486 51 E N 1.198 121.399 120.200 0.001 0.000 2.276 51 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 51 E C 0.239 176.840 176.600 0.002 0.000 0.983 51 E CA 0.232 56.633 56.400 0.001 0.000 0.861 51 E CB 0.264 29.965 29.700 0.001 0.000 0.817 51 E HN 0.592 nan 8.360 nan 0.000 0.485 52 E N 0.926 121.127 120.200 0.001 0.000 2.418 52 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 52 E C 0.466 177.068 176.600 0.002 0.000 1.070 52 E CA 0.445 56.846 56.400 0.001 0.000 0.931 52 E CB 0.644 30.344 29.700 0.000 0.000 0.954 52 E HN -0.057 nan 8.360 nan 0.000 0.439 53 D N 0.995 121.397 120.400 0.003 0.000 2.531 53 D HA 0.026 4.666 4.640 -0.000 0.000 0.263 53 D C 0.378 176.683 176.300 0.008 0.000 1.057 53 D CA 0.448 54.451 54.000 0.006 0.000 0.909 53 D CB 0.318 41.122 40.800 0.007 0.000 1.236 53 D HN 0.583 nan 8.370 nan 0.000 0.494 54 c N 0.630 119.234 118.600 0.007 0.000 4.301 54 c HA -0.197 4.373 4.570 -0.000 0.000 0.284 54 c C 2.180 176.282 174.090 0.020 0.000 1.517 54 c CA 1.041 57.377 56.329 0.010 0.000 1.925 54 c CB -2.985 39.527 42.510 0.004 0.000 1.531 54 c HN 0.373 nan 8.230 nan 0.000 0.756 55 T N 0.134 114.701 114.554 0.021 0.000 2.684 55 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 55 T C 1.635 176.354 174.700 0.033 0.000 1.036 55 T CA 1.901 64.018 62.100 0.028 0.000 1.148 55 T CB -0.162 68.719 68.868 0.022 0.000 0.863 55 T HN 0.783 nan 8.240 nan 0.000 0.436 56 E N 0.485 120.698 120.200 0.023 0.000 2.110 56 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 56 E C 2.149 178.766 176.600 0.029 0.000 0.988 56 E CA 1.107 57.519 56.400 0.019 0.000 0.804 56 E CB 0.043 29.749 29.700 0.009 0.000 0.745 56 E HN 0.464 nan 8.360 nan 0.000 0.458 57 E N 0.357 120.577 120.200 0.033 0.000 2.112 57 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 57 E C 1.841 178.493 176.600 0.087 0.000 0.979 57 E CA 0.377 56.803 56.400 0.044 0.000 0.814 57 E CB -0.128 29.584 29.700 0.021 0.000 0.762 57 E HN 0.140 nan 8.360 nan 0.000 0.460 58 L N 0.240 121.517 121.223 0.091 0.000 2.027 58 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 58 L C 1.840 178.823 176.870 0.189 0.000 1.074 58 L CA 1.519 56.451 54.840 0.155 0.000 0.745 58 L CB -0.354 41.773 42.059 0.114 0.000 0.898 58 L HN 0.130 nan 8.230 nan 0.000 0.433 59 L N -0.459 120.833 121.223 0.115 0.000 2.079 59 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 59 L C 2.200 179.127 176.870 0.096 0.000 1.081 59 L CA 1.629 56.525 54.840 0.093 0.000 0.752 59 L CB -0.937 41.156 42.059 0.057 0.000 0.896 59 L HN 0.312 nan 8.230 nan 0.000 0.433 60 D N -0.440 120.008 120.400 0.081 0.000 2.149 60 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 60 D C 1.790 178.178 176.300 0.146 0.000 1.001 60 D CA 1.560 55.603 54.000 0.071 0.000 0.849 60 D CB -0.054 40.784 40.800 0.063 0.000 0.939 60 D HN 0.330 nan 8.370 nan 0.000 0.449 61 F N 0.259 120.239 119.950 0.050 0.000 2.147 61 F HA 0.089 4.616 4.527 -0.000 0.000 0.291 61 F C 1.728 177.571 175.800 0.072 0.000 1.093 61 F CA 0.715 58.746 58.000 0.052 0.000 1.263 61 F CB -0.404 38.615 39.000 0.033 0.000 1.036 61 F HN -0.129 nan 8.300 nan 0.000 0.481 62 L N 0.310 121.358 121.223 -0.291 0.000 2.127 62 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 62 L C 2.749 179.533 176.870 -0.144 0.000 1.089 62 L CA 1.659 56.316 54.840 -0.306 0.000 0.757 62 L CB -1.244 40.773 42.059 -0.069 0.000 0.899 62 L HN 0.354 nan 8.230 nan 0.000 0.434 63 H N 0.443 119.447 119.070 -0.110 0.000 2.289 63 H HA -0.237 4.319 4.556 -0.000 0.000 0.296 63 H C 2.119 177.412 175.328 -0.059 0.000 1.091 63 H CA 2.005 58.022 56.048 -0.053 0.000 1.274 63 H CB 0.288 30.039 29.762 -0.018 0.000 1.364 63 H HN 0.376 nan 8.280 nan 0.000 0.490 64 A N 1.169 124.004 122.820 0.026 0.000 1.969 64 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 64 A C 2.575 180.083 177.584 -0.126 0.000 1.169 64 A CA 0.982 52.989 52.037 -0.051 0.000 0.635 64 A CB -0.369 18.622 19.000 -0.013 0.000 0.810 64 A HN 0.280 nan 8.150 nan 0.000 0.445 65 R N 0.027 120.366 120.500 -0.267 0.000 2.055 65 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 65 R C 1.232 177.444 176.300 -0.147 0.000 1.135 65 R CA 1.572 57.497 56.100 -0.291 0.000 0.959 65 R CB -0.516 29.407 30.300 -0.628 0.000 0.854 65 R HN 0.496 nan 8.270 nan 0.000 0.431 66 D N -0.667 119.646 120.400 -0.144 0.000 2.219 66 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 66 D C 1.713 177.975 176.300 -0.064 0.000 0.970 66 D CA 0.980 54.928 54.000 -0.087 0.000 0.851 66 D CB -0.216 40.533 40.800 -0.084 0.000 0.943 66 D HN 0.452 nan 8.370 nan 0.000 0.488 67 H N 0.337 119.307 119.070 -0.167 0.000 2.289 67 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 67 H C 2.448 177.726 175.328 -0.084 0.000 1.091 67 H CA 2.368 58.325 56.048 -0.153 0.000 1.274 67 H CB -0.108 29.539 29.762 -0.193 0.000 1.364 67 H HN 0.216 nan 8.280 nan 0.000 0.490 68 c N -0.549 118.124 118.600 0.123 0.000 2.466 68 c HA -0.062 4.508 4.570 -0.000 0.000 0.278 68 c C 2.743 176.878 174.090 0.075 0.000 1.288 68 c CA 0.756 57.146 56.329 0.102 0.000 1.722 68 c CB -1.210 41.337 42.510 0.062 0.000 2.017 68 c HN 0.494 nan 8.230 nan 0.000 0.488 69 V N 2.270 122.202 119.914 0.030 0.000 2.250 69 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 69 V C 3.134 179.244 176.094 0.027 0.000 1.065 69 V CA 2.721 65.037 62.300 0.027 0.000 1.039 69 V CB -1.542 30.286 31.823 0.008 0.000 0.647 69 V HN 0.755 nan 8.190 nan 0.000 0.446 70 A N -1.013 121.791 122.820 -0.027 0.000 1.933 70 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 70 A C 2.080 179.611 177.584 -0.087 0.000 1.175 70 A CA 2.223 54.198 52.037 -0.103 0.000 0.628 70 A CB -0.859 18.028 19.000 -0.187 0.000 0.814 70 A HN 0.760 nan 8.150 nan 0.000 0.444 71 H N -0.809 118.190 119.070 -0.118 0.000 2.456 71 H HA 0.043 4.598 4.556 -0.000 0.000 0.296 71 H C 1.811 177.120 175.328 -0.032 0.000 1.079 71 H CA 2.081 58.081 56.048 -0.081 0.000 1.322 71 H CB 0.089 29.827 29.762 -0.041 0.000 1.388 71 H HN 0.479 nan 8.280 nan 0.000 0.538 72 K N -1.378 119.001 120.400 -0.034 0.000 2.403 72 K HA 0.085 4.405 4.320 -0.000 0.000 0.199 72 K C 1.825 178.444 176.600 0.032 0.000 1.199 72 K CA 0.383 56.647 56.287 -0.039 0.000 0.924 72 K CB 0.263 32.776 32.500 0.022 0.000 1.137 72 K HN 0.075 nan 8.250 nan 0.000 0.510 73 L N 0.710 121.996 121.223 0.104 0.000 2.081 73 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 73 L C 1.678 178.674 176.870 0.211 0.000 1.080 73 L CA 1.714 56.656 54.840 0.169 0.000 0.754 73 L CB -0.156 42.045 42.059 0.237 0.000 0.893 73 L HN 0.072 nan 8.230 nan 0.000 0.433 74 F N -0.836 119.085 119.950 -0.048 0.000 2.558 74 F HA -0.039 4.488 4.527 0.000 0.000 0.298 74 F C 2.205 177.978 175.800 -0.044 0.000 1.119 74 F CA 0.685 58.659 58.000 -0.043 0.000 1.451 74 F CB -0.784 38.188 39.000 -0.046 0.000 1.091 74 F HN 0.206 nan 8.300 nan 0.000 0.563 75 N N -0.303 118.463 118.700 0.109 0.000 2.223 75 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 75 N C 1.839 177.352 175.510 0.006 0.000 1.016 75 N CA 1.486 54.557 53.050 0.034 0.000 0.863 75 N CB -0.049 38.442 38.487 0.006 0.000 0.983 75 N HN 0.004 nan 8.380 nan 0.000 0.429 76 S N -0.257 115.442 115.700 -0.001 0.000 2.387 76 S HA 0.082 4.552 4.470 -0.000 0.000 0.226 76 S C 0.514 175.081 174.600 -0.054 0.000 1.026 76 S CA 0.352 58.538 58.200 -0.023 0.000 0.972 76 S CB -0.061 63.129 63.200 -0.018 0.000 0.814 76 S HN 0.242 nan 8.310 nan 0.000 0.477 77 L N 1.834 122.998 121.223 -0.098 0.000 2.305 77 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 77 L C 0.196 176.988 176.870 -0.130 0.000 1.085 77 L CA -0.166 54.576 54.840 -0.163 0.000 0.813 77 L CB 0.504 42.362 42.059 -0.336 0.000 1.157 77 L HN 0.021 nan 8.230 nan 0.000 0.436 78 K N 0.000 120.337 120.400 -0.105 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 78 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543