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 2ja5_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.227 1 M C 0.000 176.385 176.300 0.141 0.000 1.140 1 M CA 0.000 55.483 55.300 0.305 0.000 0.988 1 M CB 0.000 32.773 32.600 0.288 0.000 1.302 2 I N 0.300 120.936 120.570 0.110 0.000 8.627 2 I HA -0.215 3.955 4.170 0.000 0.000 0.126 2 I C 0.129 175.941 176.117 -0.508 0.000 1.766 2 I CA 0.631 61.880 61.300 -0.086 0.000 2.166 2 I CB -0.961 36.998 38.000 -0.068 0.000 3.699 2 I HN 0.187 nan 8.210 nan 0.000 0.207 3 V N 6.903 126.492 119.914 -0.540 0.000 2.999 3 V HA 0.094 4.214 4.120 0.000 0.000 0.307 3 V C -1.827 173.952 176.094 -0.525 0.000 1.084 3 V CA -0.702 61.127 62.300 -0.785 0.000 1.155 3 V CB 0.452 32.058 31.823 -0.362 0.000 0.975 3 V HN 0.613 nan 8.190 nan 0.000 0.490 4 P HA 0.264 nan 4.420 nan 0.000 0.287 4 P C -0.526 176.643 177.300 -0.218 0.000 1.307 4 P CA -0.260 62.644 63.100 -0.327 0.000 0.777 4 P CB 0.714 32.153 31.700 -0.436 0.000 0.883 5 V N 6.009 125.843 119.914 -0.132 0.000 2.617 5 V HA -0.008 4.112 4.120 0.000 0.000 0.304 5 V C 0.820 176.864 176.094 -0.084 0.000 1.040 5 V CA 0.042 62.294 62.300 -0.081 0.000 1.149 5 V CB -0.898 30.899 31.823 -0.042 0.000 0.914 5 V HN 0.714 nan 8.190 nan 0.000 0.487 6 R N 1.394 121.849 120.500 -0.075 0.000 1.150 6 R HA -0.174 4.166 4.340 0.000 0.000 0.414 6 R C -0.035 176.183 176.300 -0.136 0.000 1.364 6 R CA 0.311 56.368 56.100 -0.071 0.000 1.412 6 R CB -1.199 29.085 30.300 -0.027 0.000 3.826 6 R HN 0.931 nan 8.270 nan 0.000 0.481 7 C N 2.609 121.833 119.300 -0.126 0.000 2.656 7 C HA 0.367 4.827 4.460 0.000 0.000 0.391 7 C C 1.851 176.794 174.990 -0.077 0.000 1.300 7 C CA -0.526 58.376 59.018 -0.194 0.000 2.302 7 C CB -0.154 27.515 27.740 -0.117 0.000 2.655 7 C HN 0.576 nan 8.230 nan 0.000 0.656 8 F N 2.134 122.055 119.950 -0.049 0.000 2.012 8 F HA -0.033 4.494 4.527 0.000 0.000 0.289 8 F C 2.779 178.549 175.800 -0.049 0.000 1.207 8 F CA 1.247 59.218 58.000 -0.048 0.000 1.144 8 F CB -0.903 38.068 39.000 -0.048 0.000 0.992 8 F HN 0.746 nan 8.300 nan 0.000 0.485 9 S N 0.427 116.239 115.700 0.187 0.000 2.380 9 S HA -0.380 4.091 4.470 0.000 0.000 0.229 9 S C 2.094 176.702 174.600 0.013 0.000 1.050 9 S CA 1.653 59.885 58.200 0.054 0.000 1.100 9 S CB -1.644 61.552 63.200 -0.007 0.000 0.984 9 S HN 0.715 nan 8.310 nan 0.000 0.434 10 c N 1.517 120.111 118.600 -0.009 0.000 2.518 10 c HA 0.528 5.098 4.570 0.000 0.000 0.279 10 c C 2.466 176.554 174.090 -0.003 0.000 1.279 10 c CA 0.813 57.132 56.329 -0.018 0.000 1.703 10 c CB -0.877 41.612 42.510 -0.035 0.000 2.072 10 c HN 1.072 nan 8.230 nan 0.000 0.487 11 G N 0.465 109.264 108.800 -0.002 0.000 2.231 11 G HA2 -0.151 3.809 3.960 0.000 0.000 0.206 11 G HA3 -0.151 3.809 3.960 0.000 0.000 0.206 11 G C 0.173 175.068 174.900 -0.009 0.000 0.996 11 G CA 0.271 45.373 45.100 0.004 0.000 0.645 11 G HN 0.854 nan 8.290 nan 0.000 0.498 12 K N 1.575 121.965 120.400 -0.016 0.000 2.448 12 K HA 0.400 4.721 4.320 0.000 0.000 0.278 12 K C 1.140 177.727 176.600 -0.022 0.000 1.009 12 K CA -0.114 56.164 56.287 -0.014 0.000 0.995 12 K CB 0.515 33.008 32.500 -0.012 0.000 0.917 12 K HN 0.134 nan 8.250 nan 0.000 0.481 13 V N 4.001 123.907 119.914 -0.013 0.000 2.928 13 V HA -0.070 4.050 4.120 0.000 0.000 0.307 13 V C 0.850 176.933 176.094 -0.017 0.000 1.105 13 V CA 0.254 62.545 62.300 -0.014 0.000 1.223 13 V CB 1.050 32.873 31.823 -0.001 0.000 0.930 13 V HN 0.732 nan 8.190 nan 0.000 0.499 14 V N 2.162 122.061 119.914 -0.025 0.000 3.908 14 V HA 0.177 4.297 4.120 0.000 0.000 0.348 14 V C 1.580 177.672 176.094 -0.004 0.000 1.625 14 V CA 0.479 62.768 62.300 -0.019 0.000 1.399 14 V CB 0.202 31.987 31.823 -0.064 0.000 1.032 14 V HN 0.955 nan 8.190 nan 0.000 0.467 15 G N 1.325 110.121 108.800 -0.005 0.000 2.448 15 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 15 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 15 G C 0.963 175.904 174.900 0.068 0.000 1.135 15 G CA 1.373 46.476 45.100 0.005 0.000 0.784 15 G HN 0.680 nan 8.290 nan 0.000 0.543 16 D N 1.113 121.558 120.400 0.075 0.000 2.197 16 D HA 0.002 4.642 4.640 0.000 0.000 0.212 16 D C 1.894 178.279 176.300 0.142 0.000 0.963 16 D CA 0.508 54.568 54.000 0.099 0.000 0.864 16 D CB -0.543 40.296 40.800 0.065 0.000 1.009 16 D HN 0.059 nan 8.370 nan 0.000 0.479 17 K N 0.256 120.732 120.400 0.127 0.000 2.520 17 K HA -0.123 4.197 4.320 0.000 0.000 0.198 17 K C 1.359 178.104 176.600 0.242 0.000 1.045 17 K CA 0.585 56.961 56.287 0.149 0.000 0.934 17 K CB -0.507 32.064 32.500 0.118 0.000 0.766 17 K HN 0.450 nan 8.250 nan 0.000 0.483 18 W N 1.595 122.935 121.300 0.067 0.000 2.338 18 W HA -0.280 4.380 4.660 0.000 0.000 0.325 18 W C 1.374 177.978 176.519 0.141 0.000 1.206 18 W CA 1.583 58.992 57.345 0.107 0.000 1.257 18 W CB -0.163 29.358 29.460 0.100 0.000 1.184 18 W HN 0.144 nan 8.180 nan 0.000 0.456 19 E N 0.412 120.654 120.200 0.070 0.000 2.114 19 E HA -0.250 4.100 4.350 0.000 0.000 0.199 19 E C 2.181 178.706 176.600 -0.125 0.000 1.008 19 E CA 2.097 58.431 56.400 -0.109 0.000 0.810 19 E CB -0.644 29.078 29.700 0.037 0.000 0.739 19 E HN 0.174 nan 8.360 nan 0.000 0.456 20 S N 0.581 116.268 115.700 -0.022 0.000 2.359 20 S HA -0.234 4.236 4.470 0.000 0.000 0.222 20 S C 1.826 176.393 174.600 -0.056 0.000 1.038 20 S CA 1.603 59.791 58.200 -0.020 0.000 1.051 20 S CB -0.575 62.646 63.200 0.034 0.000 0.944 20 S HN 0.412 nan 8.310 nan 0.000 0.433 21 Y N 1.564 121.771 120.300 -0.154 0.000 2.224 21 Y HA -0.118 4.433 4.550 0.000 0.000 0.289 21 Y C 2.092 177.800 175.900 -0.321 0.000 1.146 21 Y CA 1.166 59.154 58.100 -0.187 0.000 1.182 21 Y CB -0.342 38.044 38.460 -0.125 0.000 0.983 21 Y HN 0.164 nan 8.280 nan 0.000 0.524 22 L N 0.957 121.925 121.223 -0.426 0.000 2.201 22 L HA -0.155 4.185 4.340 0.000 0.000 0.212 22 L C 1.825 178.457 176.870 -0.397 0.000 1.105 22 L CA 1.625 56.122 54.840 -0.572 0.000 0.775 22 L CB -0.960 40.610 42.059 -0.815 0.000 0.913 22 L HN 0.250 nan 8.230 nan 0.000 0.440 23 N N -0.577 117.945 118.700 -0.298 0.000 2.207 23 N HA -0.041 4.699 4.740 0.000 0.000 0.182 23 N C 1.552 176.936 175.510 -0.209 0.000 1.020 23 N CA 0.944 53.872 53.050 -0.204 0.000 0.858 23 N CB -0.170 38.236 38.487 -0.136 0.000 0.991 23 N HN 0.309 nan 8.380 nan 0.000 0.427 24 L N 0.543 121.622 121.223 -0.240 0.000 2.721 24 L HA -0.065 4.275 4.340 0.000 0.000 0.241 24 L C 1.378 178.085 176.870 -0.272 0.000 1.168 24 L CA 0.315 55.022 54.840 -0.221 0.000 0.866 24 L CB -0.347 41.585 42.059 -0.211 0.000 0.996 24 L HN 0.227 nan 8.230 nan 0.000 0.451 25 L N -1.571 119.466 121.223 -0.310 0.000 2.630 25 L HA -0.015 4.326 4.340 0.000 0.000 0.180 25 L C 2.408 179.171 176.870 -0.178 0.000 1.221 25 L CA 0.403 55.075 54.840 -0.279 0.000 0.853 25 L CB -0.523 41.324 42.059 -0.354 0.000 1.172 25 L HN 0.139 nan 8.230 nan 0.000 0.508 26 Q N 0.646 120.349 119.800 -0.162 0.000 1.985 26 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 26 Q C 1.778 177.721 176.000 -0.094 0.000 0.996 26 Q CA 2.044 57.781 55.803 -0.111 0.000 0.851 26 Q CB 0.040 28.719 28.738 -0.098 0.000 0.921 26 Q HN 0.402 nan 8.270 nan 0.000 0.418 27 E N 0.496 120.639 120.200 -0.096 0.000 1.977 27 E HA -0.161 4.189 4.350 0.000 0.000 0.201 27 E C 1.234 177.789 176.600 -0.075 0.000 0.976 27 E CA 1.185 57.539 56.400 -0.077 0.000 0.868 27 E CB -0.262 29.395 29.700 -0.072 0.000 0.816 27 E HN 0.377 nan 8.360 nan 0.000 0.522 28 D N 1.697 122.048 120.400 -0.080 0.000 2.430 28 D HA -0.044 4.596 4.640 0.000 0.000 0.260 28 D C -0.725 175.529 176.300 -0.078 0.000 1.244 28 D CA 0.468 54.424 54.000 -0.072 0.000 0.986 28 D CB -0.749 40.007 40.800 -0.072 0.000 0.925 28 D HN 0.170 nan 8.370 nan 0.000 0.506 29 E N 0.154 120.305 120.200 -0.082 0.000 0.773 29 E HA -0.213 4.137 4.350 0.000 0.000 0.322 29 E C -0.247 176.307 176.600 -0.076 0.000 0.646 29 E CA 0.344 56.697 56.400 -0.079 0.000 1.177 29 E CB -0.283 29.382 29.700 -0.059 0.000 0.624 29 E HN 0.453 nan 8.360 nan 0.000 0.334 30 L N 1.847 123.012 121.223 -0.096 0.000 2.250 30 L HA 0.431 4.771 4.340 0.000 0.000 0.252 30 L C -0.137 176.684 176.870 -0.081 0.000 1.054 30 L CA -1.201 53.590 54.840 -0.081 0.000 0.856 30 L CB 1.385 43.391 42.059 -0.088 0.000 1.443 30 L HN 0.324 nan 8.230 nan 0.000 0.427 31 D N -0.692 119.675 120.400 -0.055 0.000 2.256 31 D HA 0.202 4.842 4.640 0.000 0.000 0.240 31 D C 0.232 176.520 176.300 -0.019 0.000 1.062 31 D CA -0.442 53.537 54.000 -0.035 0.000 0.832 31 D CB 2.089 42.880 40.800 -0.015 0.000 1.135 31 D HN 0.430 nan 8.370 nan 0.000 0.484 32 E N 2.451 122.651 120.200 0.000 0.000 2.358 32 E HA -0.292 4.058 4.350 0.000 0.000 0.250 32 E C 2.098 178.762 176.600 0.106 0.000 0.987 32 E CA 2.516 58.968 56.400 0.086 0.000 1.029 32 E CB -1.183 28.604 29.700 0.145 0.000 0.979 32 E HN 0.781 nan 8.360 nan 0.000 0.533 33 G N -0.554 108.299 108.800 0.089 0.000 2.869 33 G HA2 -0.441 3.519 3.960 0.000 0.000 0.236 33 G HA3 -0.441 3.519 3.960 0.000 0.000 0.236 33 G C 1.723 176.661 174.900 0.063 0.000 1.134 33 G CA 2.643 47.785 45.100 0.071 0.000 0.748 33 G HN 0.398 nan 8.290 nan 0.000 0.644 34 T N 1.638 116.215 114.554 0.037 0.000 2.643 34 T HA 0.067 4.417 4.350 0.000 0.000 0.264 34 T C 2.817 177.536 174.700 0.033 0.000 1.045 34 T CA 2.315 64.429 62.100 0.024 0.000 1.155 34 T CB -0.762 68.107 68.868 0.002 0.000 0.863 34 T HN 0.617 nan 8.240 nan 0.000 0.420 35 A N 1.813 124.644 122.820 0.018 0.000 1.894 35 A HA -0.203 4.117 4.320 0.000 0.000 0.220 35 A C 2.296 179.946 177.584 0.111 0.000 1.237 35 A CA 1.980 54.023 52.037 0.010 0.000 0.660 35 A CB -1.295 17.641 19.000 -0.107 0.000 0.835 35 A HN 0.487 nan 8.150 nan 0.000 0.461 36 L N -0.839 120.500 121.223 0.194 0.000 1.944 36 L HA -0.261 4.080 4.340 0.000 0.000 0.218 36 L C 2.862 179.792 176.870 0.100 0.000 1.075 36 L CA 1.972 56.918 54.840 0.177 0.000 0.767 36 L CB -1.013 41.133 42.059 0.144 0.000 0.890 36 L HN 0.422 nan 8.230 nan 0.000 0.434 37 S N -0.762 114.982 115.700 0.074 0.000 2.409 37 S HA -0.320 4.150 4.470 0.000 0.000 0.237 37 S C 1.996 176.622 174.600 0.043 0.000 1.060 37 S CA 2.014 60.244 58.200 0.051 0.000 1.052 37 S CB -0.481 62.742 63.200 0.038 0.000 0.871 37 S HN 0.327 nan 8.310 nan 0.000 0.465 38 R N 0.645 121.171 120.500 0.043 0.000 2.115 38 R HA 0.096 4.436 4.340 0.000 0.000 0.226 38 R C 1.838 178.160 176.300 0.038 0.000 1.100 38 R CA 0.867 56.986 56.100 0.031 0.000 0.980 38 R CB -0.213 30.098 30.300 0.017 0.000 0.875 38 R HN 0.351 nan 8.270 nan 0.000 0.445 39 L N -0.731 120.528 121.223 0.060 0.000 2.478 39 L HA 0.171 4.512 4.340 0.000 0.000 0.223 39 L C 1.469 178.370 176.870 0.051 0.000 1.140 39 L CA 0.937 55.816 54.840 0.066 0.000 0.842 39 L CB 0.263 42.386 42.059 0.107 0.000 0.953 39 L HN 0.618 nan 8.230 nan 0.000 0.452 40 G N -0.599 108.228 108.800 0.046 0.000 2.218 40 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 40 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 40 G C 0.339 175.261 174.900 0.037 0.000 0.994 40 G CA -0.370 44.752 45.100 0.036 0.000 0.637 40 G HN 0.140 nan 8.290 nan 0.000 0.505 41 L N 1.793 123.042 121.223 0.043 0.000 2.617 41 L HA 0.231 4.571 4.340 0.000 0.000 0.282 41 L C 1.757 178.657 176.870 0.050 0.000 1.174 41 L CA 0.579 55.443 54.840 0.039 0.000 1.016 41 L CB 0.523 42.604 42.059 0.036 0.000 1.337 41 L HN 0.354 nan 8.230 nan 0.000 0.460 42 K N 4.409 124.838 120.400 0.049 0.000 2.029 42 K HA 0.026 4.346 4.320 0.000 0.000 0.205 42 K C 0.845 177.498 176.600 0.088 0.000 1.042 42 K CA 0.213 56.535 56.287 0.058 0.000 0.949 42 K CB 0.320 32.849 32.500 0.048 0.000 0.740 42 K HN 0.555 nan 8.250 nan 0.000 0.442 43 R N 0.989 121.552 120.500 0.106 0.000 2.404 43 R HA 0.069 4.409 4.340 0.000 0.000 0.291 43 R C 1.086 177.533 176.300 0.244 0.000 1.025 43 R CA -0.413 55.809 56.100 0.203 0.000 0.991 43 R CB 0.024 30.412 30.300 0.147 0.000 1.053 43 R HN 0.357 nan 8.270 nan 0.000 0.479 44 Y N 0.560 120.867 120.300 0.011 0.000 2.173 44 Y HA -0.362 4.189 4.550 0.000 0.000 0.282 44 Y C 2.222 178.126 175.900 0.007 0.000 1.192 44 Y CA 0.941 59.047 58.100 0.010 0.000 1.176 44 Y CB -1.203 37.266 38.460 0.015 0.000 0.969 44 Y HN 0.719 nan 8.280 nan 0.000 0.519 45 C N 1.592 120.758 119.300 -0.223 0.000 2.386 45 C HA -0.265 4.195 4.460 0.000 0.000 0.279 45 C C 2.326 177.264 174.990 -0.087 0.000 1.208 45 C CA 0.540 59.428 59.018 -0.217 0.000 1.747 45 C CB -1.799 25.787 27.740 -0.257 0.000 2.046 45 C HN 0.756 nan 8.230 nan 0.000 0.453 46 c N 0.417 118.981 118.600 -0.061 0.000 2.480 46 c HA 0.436 5.006 4.570 0.000 0.000 0.317 46 c C 2.256 176.326 174.090 -0.033 0.000 1.300 46 c CA -0.235 56.058 56.329 -0.060 0.000 1.706 46 c CB -2.245 40.236 42.510 -0.048 0.000 1.840 46 c HN 0.734 nan 8.230 nan 0.000 0.596 47 R N 1.653 122.154 120.500 0.002 0.000 2.098 47 R HA 0.033 4.373 4.340 0.000 0.000 0.203 47 R C 2.500 178.805 176.300 0.007 0.000 1.166 47 R CA 0.537 56.654 56.100 0.028 0.000 1.090 47 R CB -0.096 30.262 30.300 0.095 0.000 0.992 47 R HN 0.464 nan 8.270 nan 0.000 0.477 48 R N 0.384 120.903 120.500 0.032 0.000 2.139 48 R HA -0.137 4.203 4.340 0.000 0.000 0.243 48 R C 1.831 178.117 176.300 -0.024 0.000 1.145 48 R CA 1.787 57.903 56.100 0.027 0.000 0.976 48 R CB -0.954 29.380 30.300 0.056 0.000 0.866 48 R HN 0.156 nan 8.270 nan 0.000 0.449 49 M N 0.520 120.072 119.600 -0.080 0.000 2.088 49 M HA -0.141 4.339 4.480 0.000 0.000 0.256 49 M C 1.747 177.977 176.300 -0.117 0.000 1.071 49 M CA 1.757 56.957 55.300 -0.166 0.000 1.097 49 M CB -0.223 32.230 32.600 -0.244 0.000 1.315 49 M HN 0.234 nan 8.290 nan 0.000 0.406 50 I N -0.914 119.594 120.570 -0.102 0.000 2.277 50 I HA -0.162 4.008 4.170 0.000 0.000 0.243 50 I C 2.207 178.254 176.117 -0.116 0.000 1.094 50 I CA 0.879 62.116 61.300 -0.105 0.000 1.393 50 I CB -1.670 36.187 38.000 -0.239 0.000 1.078 50 I HN 0.321 nan 8.210 nan 0.000 0.417 51 L N 0.500 121.650 121.223 -0.121 0.000 2.447 51 L HA -0.163 4.177 4.340 0.000 0.000 0.225 51 L C 1.856 178.746 176.870 0.034 0.000 1.148 51 L CA 1.847 56.666 54.840 -0.035 0.000 0.808 51 L CB -0.821 41.249 42.059 0.019 0.000 0.928 51 L HN 0.195 nan 8.230 nan 0.000 0.448 52 T N -2.983 111.589 114.554 0.031 0.000 3.056 52 T HA 0.041 4.392 4.350 0.000 0.000 0.243 52 T C 0.436 175.172 174.700 0.059 0.000 0.995 52 T CA 0.002 62.132 62.100 0.050 0.000 1.091 52 T CB -0.326 68.571 68.868 0.048 0.000 0.990 52 T HN 0.458 nan 8.240 nan 0.000 0.464 53 H N 2.200 121.227 119.070 -0.071 0.000 3.209 53 H HA 0.021 4.577 4.556 0.000 0.000 0.297 53 H C -1.073 174.187 175.328 -0.115 0.000 0.936 53 H CA 0.206 56.168 56.048 -0.143 0.000 1.392 53 H CB 0.212 29.788 29.762 -0.311 0.000 1.349 53 H HN 0.016 nan 8.280 nan 0.000 0.568 54 V N 6.407 126.191 119.914 -0.217 0.000 2.294 54 V HA -0.059 4.062 4.120 0.000 0.000 0.272 54 V C 0.344 176.188 176.094 -0.418 0.000 1.027 54 V CA -0.528 61.598 62.300 -0.290 0.000 0.823 54 V CB 1.016 32.794 31.823 -0.075 0.000 1.030 54 V HN 0.807 nan 8.190 nan 0.000 0.457 55 D N 4.198 124.170 120.400 -0.713 0.000 2.821 55 D HA 0.013 4.654 4.640 0.000 0.000 0.224 55 D C 1.449 177.679 176.300 -0.117 0.000 1.071 55 D CA 0.451 54.209 54.000 -0.402 0.000 1.182 55 D CB -0.069 40.552 40.800 -0.297 0.000 1.161 55 D HN 0.548 nan 8.370 nan 0.000 0.449 56 L N 0.682 121.850 121.223 -0.090 0.000 2.051 56 L HA -0.235 4.105 4.340 0.000 0.000 0.214 56 L C 2.479 179.167 176.870 -0.304 0.000 1.076 56 L CA 0.848 55.518 54.840 -0.283 0.000 0.758 56 L CB -0.539 41.317 42.059 -0.339 0.000 0.890 56 L HN 0.414 nan 8.230 nan 0.000 0.433 57 I N 0.001 120.658 120.570 0.146 0.000 2.285 57 I HA -0.370 3.800 4.170 0.000 0.000 0.253 57 I C 2.542 178.760 176.117 0.168 0.000 1.104 57 I CA 1.515 63.035 61.300 0.367 0.000 1.372 57 I CB -0.065 38.094 38.000 0.265 0.000 1.057 57 I HN 0.360 nan 8.210 nan 0.000 0.431 58 E N 1.068 121.297 120.200 0.049 0.000 2.110 58 E HA -0.226 4.124 4.350 0.000 0.000 0.193 58 E C 2.084 178.671 176.600 -0.020 0.000 0.988 58 E CA 1.321 57.742 56.400 0.034 0.000 0.804 58 E CB -0.131 29.588 29.700 0.032 0.000 0.745 58 E HN 0.656 nan 8.360 nan 0.000 0.458 59 K N -0.427 119.895 120.400 -0.130 0.000 2.243 59 K HA -0.004 4.316 4.320 0.000 0.000 0.201 59 K C 2.093 178.646 176.600 -0.079 0.000 1.051 59 K CA 0.443 56.625 56.287 -0.176 0.000 0.970 59 K CB -0.124 32.216 32.500 -0.267 0.000 0.755 59 K HN 0.020 nan 8.250 nan 0.000 0.465 60 F N 1.831 121.854 119.950 0.121 0.000 2.102 60 F HA -0.106 4.421 4.527 0.000 0.000 0.298 60 F C 2.130 178.065 175.800 0.226 0.000 1.105 60 F CA 0.944 59.088 58.000 0.240 0.000 1.239 60 F CB -0.889 38.201 39.000 0.150 0.000 0.991 60 F HN -0.131 nan 8.300 nan 0.000 0.474 61 L N -0.492 120.908 121.223 0.296 0.000 2.127 61 L HA -0.204 4.136 4.340 0.000 0.000 0.211 61 L C 2.305 179.237 176.870 0.103 0.000 1.089 61 L CA 1.174 56.122 54.840 0.179 0.000 0.757 61 L CB -0.598 41.535 42.059 0.123 0.000 0.899 61 L HN 0.019 nan 8.230 nan 0.000 0.434 62 R N -1.257 119.248 120.500 0.007 0.000 2.369 62 R HA -0.115 4.225 4.340 0.000 0.000 0.200 62 R C 1.203 177.381 176.300 -0.202 0.000 1.046 62 R CA 0.420 56.454 56.100 -0.111 0.000 1.057 62 R CB 0.005 30.192 30.300 -0.187 0.000 0.888 62 R HN 0.310 nan 8.270 nan 0.000 0.474 63 Y N -1.278 119.064 120.300 0.069 0.000 2.993 63 Y HA -0.004 4.546 4.550 0.000 0.000 0.218 63 Y C 1.826 177.753 175.900 0.044 0.000 0.928 63 Y CA 1.128 59.264 58.100 0.060 0.000 0.974 63 Y CB 0.004 38.511 38.460 0.079 0.000 1.080 63 Y HN 0.057 nan 8.280 nan 0.000 0.464 64 N N -1.806 117.039 118.700 0.242 0.000 2.796 64 N HA 0.169 4.909 4.740 0.000 0.000 0.334 64 N C -2.412 173.153 175.510 0.092 0.000 1.095 64 N CA -0.055 53.073 53.050 0.130 0.000 1.617 64 N CB -0.683 37.874 38.487 0.117 0.000 0.807 64 N HN 0.278 nan 8.380 nan 0.000 1.462 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.128 63.100 0.047 0.000 0.000 65 P CB 0.000 31.720 31.700 0.034 0.000 0.000