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 1lnx_1_F DATA FIRST_RESID 8 DATA SEQUENCE CFATLGATLQ DSIGKQVLVK LRDSHEIRGI LRSFDQHVNL LLEDAEEIID DATA SEQUENCE GNVYKRGTMV VRGENVLFIS PVPG 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 8 C HA 0.000 nan 4.460 nan 0.000 0.000 8 C C 0.000 175.013 174.990 0.039 0.000 0.000 8 C CA 0.000 58.955 59.018 -0.105 0.000 0.000 8 C CB 0.000 27.761 27.740 0.035 0.000 0.000 9 F N -1.193 118.759 119.950 0.003 0.000 2.703 9 F HA 0.872 5.399 4.527 0.000 0.000 0.308 9 F C -0.008 175.794 175.800 0.004 0.000 1.126 9 F CA -0.774 57.229 58.000 0.004 0.000 0.959 9 F CB 0.091 39.095 39.000 0.006 0.000 1.297 9 F HN 0.244 nan 8.300 nan 0.000 0.441 10 A N 0.637 123.579 122.820 0.204 0.000 2.445 10 A HA 0.490 4.810 4.320 0.000 0.000 0.242 10 A C 0.819 178.520 177.584 0.194 0.000 1.075 10 A CA 0.326 52.431 52.037 0.114 0.000 0.777 10 A CB -0.077 18.979 19.000 0.092 0.000 1.013 10 A HN 1.228 nan 8.150 nan 0.000 0.493 11 T N 0.400 115.008 114.554 0.091 0.000 3.174 11 T HA 0.242 4.592 4.350 0.000 0.000 0.269 11 T C 1.211 175.952 174.700 0.069 0.000 1.017 11 T CA -0.189 61.981 62.100 0.117 0.000 0.899 11 T CB -0.309 68.585 68.868 0.045 0.000 1.077 11 T HN 0.447 nan 8.240 nan 0.000 0.552 12 L N 1.009 122.262 121.223 0.050 0.000 2.017 12 L HA 0.054 4.394 4.340 0.000 0.000 0.208 12 L C 2.907 179.772 176.870 -0.008 0.000 1.073 12 L CA 2.098 56.944 54.840 0.010 0.000 0.745 12 L CB -1.557 40.508 42.059 0.009 0.000 0.894 12 L HN 0.526 nan 8.230 nan 0.000 0.432 13 G N -0.083 108.740 108.800 0.038 0.000 2.440 13 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 13 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 13 G C 1.788 176.728 174.900 0.065 0.000 1.154 13 G CA 0.943 46.079 45.100 0.061 0.000 0.767 13 G HN 0.477 nan 8.290 nan 0.000 0.552 14 A N 0.118 122.988 122.820 0.084 0.000 1.972 14 A HA 0.013 4.333 4.320 0.000 0.000 0.219 14 A C 2.509 180.115 177.584 0.037 0.000 1.169 14 A CA 2.353 54.442 52.037 0.086 0.000 0.635 14 A CB -0.793 18.280 19.000 0.122 0.000 0.810 14 A HN 0.298 nan 8.150 nan 0.000 0.446 15 T N 0.447 115.000 114.554 -0.003 0.000 2.777 15 T HA -0.059 4.291 4.350 0.000 0.000 0.266 15 T C 1.788 176.426 174.700 -0.104 0.000 1.040 15 T CA 1.376 63.453 62.100 -0.039 0.000 1.141 15 T CB -0.322 68.521 68.868 -0.043 0.000 0.868 15 T HN 0.383 nan 8.240 nan 0.000 0.444 16 L N 0.623 121.707 121.223 -0.231 0.000 2.056 16 L HA -0.115 4.225 4.340 0.000 0.000 0.207 16 L C 2.895 179.590 176.870 -0.293 0.000 1.078 16 L CA 1.360 55.885 54.840 -0.524 0.000 0.749 16 L CB -0.630 40.669 42.059 -1.267 0.000 0.901 16 L HN 0.310 nan 8.230 nan 0.000 0.433 17 Q N 0.002 119.810 119.800 0.013 0.000 2.061 17 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 17 Q C 1.702 177.780 176.000 0.130 0.000 0.984 17 Q CA 1.762 57.726 55.803 0.268 0.000 0.846 17 Q CB -0.117 28.760 28.738 0.231 0.000 0.902 17 Q HN 0.461 nan 8.270 nan 0.000 0.421 18 D N -0.411 120.023 120.400 0.057 0.000 2.310 18 D HA -0.056 4.584 4.640 0.000 0.000 0.212 18 D C 1.307 177.623 176.300 0.028 0.000 0.965 18 D CA 0.737 54.760 54.000 0.039 0.000 0.879 18 D CB 0.040 40.854 40.800 0.024 0.000 0.921 18 D HN 0.074 nan 8.370 nan 0.000 0.510 19 S N 0.030 115.736 115.700 0.010 0.000 2.548 19 S HA 0.073 4.543 4.470 0.000 0.000 0.215 19 S C 0.950 175.575 174.600 0.042 0.000 0.976 19 S CA -0.394 57.809 58.200 0.006 0.000 0.908 19 S CB 0.676 63.854 63.200 -0.037 0.000 0.781 19 S HN 0.154 nan 8.310 nan 0.000 0.519 20 I N 2.494 123.116 120.570 0.086 0.000 2.821 20 I HA 0.019 4.189 4.170 0.000 0.000 0.294 20 I C 1.633 177.790 176.117 0.068 0.000 1.210 20 I CA 1.232 62.598 61.300 0.110 0.000 1.430 20 I CB -0.879 37.204 38.000 0.138 0.000 1.356 20 I HN 0.475 nan 8.210 nan 0.000 0.563 21 G N 5.929 114.764 108.800 0.059 0.000 2.176 21 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 21 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 21 G C 0.374 175.294 174.900 0.034 0.000 0.979 21 G CA -0.108 45.017 45.100 0.042 0.000 0.641 21 G HN 0.559 nan 8.290 nan 0.000 0.530 22 K N 0.210 120.631 120.400 0.035 0.000 2.156 22 K HA 0.580 4.900 4.320 0.000 0.000 0.250 22 K C 0.277 176.893 176.600 0.028 0.000 0.955 22 K CA -0.711 55.592 56.287 0.027 0.000 0.855 22 K CB 1.524 34.037 32.500 0.022 0.000 1.101 22 K HN 0.235 nan 8.250 nan 0.000 0.434 23 Q N 1.769 121.584 119.800 0.026 0.000 2.332 23 Q HA 0.234 4.574 4.340 0.000 0.000 0.263 23 Q C -0.790 175.228 176.000 0.031 0.000 0.979 23 Q CA -0.504 55.316 55.803 0.028 0.000 0.885 23 Q CB 0.764 29.518 28.738 0.027 0.000 1.218 23 Q HN 0.484 nan 8.270 nan 0.000 0.405 24 V N 1.978 121.912 119.914 0.034 0.000 2.823 24 V HA 0.644 4.764 4.120 0.000 0.000 0.312 24 V C -1.169 174.956 176.094 0.053 0.000 1.072 24 V CA -1.270 61.055 62.300 0.042 0.000 0.937 24 V CB 1.636 33.478 31.823 0.031 0.000 1.013 24 V HN 0.756 nan 8.190 nan 0.000 0.430 25 L N 4.082 125.356 121.223 0.085 0.000 2.295 25 L HA 0.857 5.197 4.340 0.000 0.000 0.285 25 L C -0.622 176.293 176.870 0.074 0.000 1.035 25 L CA 0.023 54.921 54.840 0.096 0.000 0.806 25 L CB 1.571 43.732 42.059 0.169 0.000 1.214 25 L HN 0.667 nan 8.230 nan 0.000 0.426 26 V N 5.108 124.998 119.914 -0.039 0.000 2.577 26 V HA 0.514 4.634 4.120 0.000 0.000 0.303 26 V C -0.355 175.554 176.094 -0.310 0.000 1.042 26 V CA -0.832 61.368 62.300 -0.166 0.000 0.872 26 V CB 1.678 33.450 31.823 -0.085 0.000 0.998 26 V HN 0.716 nan 8.190 nan 0.000 0.423 27 K N 4.812 124.822 120.400 -0.650 0.000 2.207 27 K HA 0.814 5.134 4.320 0.000 0.000 0.255 27 K C -1.183 175.222 176.600 -0.325 0.000 0.941 27 K CA -0.647 55.332 56.287 -0.514 0.000 0.825 27 K CB 2.392 34.451 32.500 -0.735 0.000 1.119 27 K HN 0.469 nan 8.250 nan 0.000 0.430 28 L N 1.241 122.382 121.223 -0.138 0.000 2.235 28 L HA 0.567 4.907 4.340 0.000 0.000 0.260 28 L C 0.377 177.250 176.870 0.006 0.000 1.025 28 L CA -1.537 53.269 54.840 -0.057 0.000 0.836 28 L CB 0.769 42.814 42.059 -0.025 0.000 1.395 28 L HN 0.367 nan 8.230 nan 0.000 0.443 29 R N 0.636 121.151 120.500 0.025 0.000 2.861 29 R HA 0.007 4.347 4.340 0.000 0.000 0.268 29 R C -0.362 176.012 176.300 0.123 0.000 1.027 29 R CA 0.156 56.285 56.100 0.048 0.000 1.163 29 R CB -0.318 30.002 30.300 0.034 0.000 1.060 29 R HN 0.703 nan 8.270 nan 0.000 0.483 30 D N -0.118 120.323 120.400 0.068 0.000 2.837 30 D HA -0.167 4.473 4.640 0.000 0.000 0.230 30 D C -0.696 175.539 176.300 -0.108 0.000 1.152 30 D CA 1.287 55.307 54.000 0.033 0.000 0.736 30 D CB -1.239 39.634 40.800 0.122 0.000 1.084 30 D HN 0.587 nan 8.370 nan 0.000 0.429 31 S N -1.256 114.394 115.700 -0.083 0.000 3.698 31 S HA -0.241 4.229 4.470 0.000 0.000 0.338 31 S C 0.168 174.632 174.600 -0.227 0.000 1.089 31 S CA 0.594 58.710 58.200 -0.139 0.000 0.991 31 S CB -1.141 61.971 63.200 -0.146 0.000 0.909 31 S HN 0.542 nan 8.310 nan 0.000 0.485 32 H N 1.305 120.340 119.070 -0.058 0.000 2.502 32 H HA 0.525 5.081 4.556 0.000 0.000 0.327 32 H C 0.413 175.692 175.328 -0.082 0.000 1.099 32 H CA -0.132 55.879 56.048 -0.063 0.000 1.323 32 H CB 1.115 30.839 29.762 -0.064 0.000 1.450 32 H HN 0.549 nan 8.280 nan 0.000 0.502 33 E N 3.865 124.094 120.200 0.048 0.000 2.241 33 E HA 0.425 4.775 4.350 0.000 0.000 0.263 33 E C -1.325 175.289 176.600 0.024 0.000 0.882 33 E CA -0.498 55.903 56.400 0.001 0.000 0.769 33 E CB 1.095 30.797 29.700 0.005 0.000 1.185 33 E HN 0.487 nan 8.360 nan 0.000 0.415 34 I N 3.365 123.935 120.570 -0.001 0.000 2.730 34 I HA 0.543 4.713 4.170 0.000 0.000 0.298 34 I C -0.334 175.791 176.117 0.014 0.000 1.089 34 I CA -0.861 60.447 61.300 0.013 0.000 1.041 34 I CB 2.188 40.188 38.000 -0.000 0.000 1.235 34 I HN 0.435 nan 8.210 nan 0.000 0.423 35 R N 2.681 123.198 120.500 0.028 0.000 2.744 35 R HA 0.880 5.220 4.340 0.000 0.000 0.279 35 R C -0.669 175.649 176.300 0.030 0.000 0.977 35 R CA -1.019 55.100 56.100 0.032 0.000 0.906 35 R CB 2.494 32.816 30.300 0.037 0.000 1.197 35 R HN 0.879 nan 8.270 nan 0.000 0.463 36 G N 1.226 110.044 108.800 0.029 0.000 2.349 36 G HA2 0.355 4.315 3.960 0.000 0.000 0.294 36 G HA3 0.355 4.315 3.960 0.000 0.000 0.294 36 G C -1.753 173.165 174.900 0.030 0.000 1.380 36 G CA -0.869 44.248 45.100 0.029 0.000 0.811 36 G HN 0.292 nan 8.290 nan 0.000 0.519 37 I N 0.637 121.225 120.570 0.030 0.000 2.342 37 I HA 0.358 4.528 4.170 0.000 0.000 0.291 37 I C 0.212 176.354 176.117 0.041 0.000 1.010 37 I CA -0.528 60.792 61.300 0.033 0.000 1.308 37 I CB 1.577 39.595 38.000 0.031 0.000 1.400 37 I HN 0.417 nan 8.210 nan 0.000 0.488 38 L N 7.886 129.138 121.223 0.049 0.000 2.433 38 L HA 0.276 4.616 4.340 0.000 0.000 0.275 38 L C 0.981 177.902 176.870 0.086 0.000 1.128 38 L CA 0.735 55.617 54.840 0.070 0.000 0.875 38 L CB -0.123 41.977 42.059 0.069 0.000 1.171 38 L HN 0.521 nan 8.230 nan 0.000 0.463 39 R N 2.190 122.743 120.500 0.087 0.000 2.279 39 R HA 0.355 4.695 4.340 0.000 0.000 0.195 39 R C 0.024 176.372 176.300 0.081 0.000 0.905 39 R CA 0.226 56.370 56.100 0.073 0.000 1.044 39 R CB 0.278 30.606 30.300 0.045 0.000 1.056 39 R HN 0.667 nan 8.270 nan 0.000 0.535 40 S N -0.445 115.325 115.700 0.117 0.000 2.578 40 S HA 0.613 5.083 4.470 0.000 0.000 0.272 40 S C -1.868 172.839 174.600 0.178 0.000 1.145 40 S CA -0.796 57.445 58.200 0.067 0.000 0.835 40 S CB 0.926 64.121 63.200 -0.008 0.000 1.104 40 S HN 0.127 nan 8.310 nan 0.000 0.458 41 F N 0.772 120.725 119.950 0.006 0.000 2.773 41 F HA 0.827 5.354 4.527 0.000 0.000 0.314 41 F C -1.241 174.559 175.800 -0.001 0.000 1.160 41 F CA -0.895 57.109 58.000 0.007 0.000 0.920 41 F CB 0.437 39.442 39.000 0.008 0.000 1.323 41 F HN 0.593 nan 8.300 nan 0.000 0.457 42 D N -0.586 119.899 120.400 0.141 0.000 2.687 42 D HA 0.220 4.860 4.640 0.000 0.000 0.264 42 D C 0.474 176.851 176.300 0.128 0.000 1.091 42 D CA -0.311 53.695 54.000 0.011 0.000 1.123 42 D CB 0.660 41.462 40.800 0.005 0.000 1.407 42 D HN 0.757 nan 8.370 nan 0.000 0.591 43 Q N -1.125 118.633 119.800 -0.070 0.000 2.364 43 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 43 Q C 0.424 176.269 176.000 -0.258 0.000 0.970 43 Q CA 1.093 56.800 55.803 -0.160 0.000 0.888 43 Q CB -0.407 28.157 28.738 -0.289 0.000 0.951 43 Q HN 0.480 nan 8.270 nan 0.000 0.469 44 H N 0.293 119.413 119.070 0.083 0.000 2.526 44 H HA 0.190 4.746 4.556 0.000 0.000 0.274 44 H C 0.597 175.965 175.328 0.067 0.000 0.999 44 H CA 0.438 56.523 56.048 0.060 0.000 1.157 44 H CB 0.731 30.518 29.762 0.040 0.000 1.407 44 H HN 0.093 nan 8.280 nan 0.000 0.568 45 V N 0.420 120.422 119.914 0.147 0.000 4.032 45 V HA -0.284 3.836 4.120 0.000 0.000 0.231 45 V C 0.287 176.456 176.094 0.126 0.000 0.429 45 V CA 0.585 62.961 62.300 0.127 0.000 0.934 45 V CB -2.219 29.649 31.823 0.075 0.000 1.004 45 V HN 0.523 nan 8.190 nan 0.000 1.283 46 N N 1.146 119.936 118.700 0.149 0.000 2.518 46 N HA 0.644 5.384 4.740 0.000 0.000 0.266 46 N C -0.248 175.339 175.510 0.127 0.000 1.196 46 N CA 0.185 53.302 53.050 0.112 0.000 0.947 46 N CB 1.383 39.934 38.487 0.106 0.000 1.098 46 N HN 0.569 nan 8.380 nan 0.000 0.450 47 L N 1.050 122.329 121.223 0.093 0.000 2.371 47 L HA 0.568 4.908 4.340 0.000 0.000 0.262 47 L C -0.761 176.152 176.870 0.072 0.000 1.006 47 L CA -1.098 53.806 54.840 0.107 0.000 0.818 47 L CB 1.863 43.972 42.059 0.082 0.000 1.354 47 L HN 0.228 nan 8.230 nan 0.000 0.415 48 L N 2.650 123.920 121.223 0.079 0.000 2.349 48 L HA 0.665 5.005 4.340 0.000 0.000 0.278 48 L C -1.329 175.573 176.870 0.053 0.000 0.996 48 L CA -0.022 54.849 54.840 0.051 0.000 0.825 48 L CB 1.345 43.428 42.059 0.041 0.000 1.243 48 L HN 0.435 nan 8.230 nan 0.000 0.412 49 L N 4.103 125.349 121.223 0.038 0.000 2.342 49 L HA 0.638 4.978 4.340 0.000 0.000 0.271 49 L C -0.260 176.627 176.870 0.028 0.000 1.008 49 L CA -0.681 54.180 54.840 0.035 0.000 0.818 49 L CB 2.118 44.194 42.059 0.028 0.000 1.296 49 L HN 0.592 nan 8.230 nan 0.000 0.427 50 E N 0.721 120.938 120.200 0.029 0.000 2.244 50 E HA 0.218 4.568 4.350 0.000 0.000 0.266 50 E C -1.042 175.572 176.600 0.024 0.000 0.914 50 E CA -0.684 55.730 56.400 0.024 0.000 0.794 50 E CB 1.486 31.200 29.700 0.023 0.000 1.210 50 E HN 0.550 nan 8.360 nan 0.000 0.414 51 D N 0.061 120.474 120.400 0.022 0.000 2.772 51 D HA -0.198 4.442 4.640 0.000 0.000 0.233 51 D C -0.486 175.829 176.300 0.025 0.000 1.143 51 D CA 1.030 55.043 54.000 0.022 0.000 0.700 51 D CB -1.361 39.451 40.800 0.020 0.000 1.076 51 D HN 0.469 nan 8.370 nan 0.000 0.430 52 A N 0.699 123.535 122.820 0.026 0.000 2.386 52 A HA 0.477 4.797 4.320 0.000 0.000 0.248 52 A C 0.759 178.366 177.584 0.039 0.000 1.082 52 A CA 0.051 52.106 52.037 0.030 0.000 0.789 52 A CB 0.718 19.733 19.000 0.024 0.000 1.025 52 A HN 0.277 nan 8.150 nan 0.000 0.490 53 E N 0.913 121.140 120.200 0.046 0.000 2.390 53 E HA 0.527 4.877 4.350 0.000 0.000 0.277 53 E C -1.495 175.153 176.600 0.080 0.000 0.939 53 E CA -0.820 55.621 56.400 0.068 0.000 0.769 53 E CB 1.424 31.160 29.700 0.060 0.000 1.251 53 E HN 0.629 nan 8.360 nan 0.000 0.450 54 E N 1.281 121.555 120.200 0.123 0.000 2.204 54 E HA 0.397 4.747 4.350 0.000 0.000 0.276 54 E C -0.804 175.899 176.600 0.171 0.000 0.974 54 E CA -0.983 55.488 56.400 0.119 0.000 0.815 54 E CB 1.538 31.294 29.700 0.093 0.000 1.119 54 E HN 0.299 nan 8.360 nan 0.000 0.393 55 I N 3.353 123.997 120.570 0.122 0.000 2.328 55 I HA 0.288 4.458 4.170 0.000 0.000 0.287 55 I C -0.536 175.649 176.117 0.112 0.000 1.012 55 I CA -0.130 61.245 61.300 0.124 0.000 1.195 55 I CB 0.655 38.700 38.000 0.074 0.000 1.350 55 I HN 0.381 nan 8.210 nan 0.000 0.464 56 I N 5.456 126.132 120.570 0.177 0.000 2.439 56 I HA 0.299 4.469 4.170 0.000 0.000 0.285 56 I C -0.480 175.719 176.117 0.136 0.000 1.021 56 I CA -0.646 60.720 61.300 0.110 0.000 1.091 56 I CB 1.489 39.505 38.000 0.026 0.000 1.242 56 I HN 0.493 nan 8.210 nan 0.000 0.439 57 D N 5.446 125.883 120.400 0.063 0.000 2.686 57 D HA -0.209 4.431 4.640 0.000 0.000 0.235 57 D C 1.183 177.519 176.300 0.060 0.000 1.160 57 D CA 1.534 55.566 54.000 0.053 0.000 0.645 57 D CB -0.896 39.937 40.800 0.055 0.000 1.039 57 D HN 1.166 nan 8.370 nan 0.000 0.423 58 G N -0.684 108.149 108.800 0.055 0.000 2.184 58 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 58 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 58 G C 0.228 175.149 174.900 0.036 0.000 0.975 58 G CA 0.450 45.574 45.100 0.040 0.000 0.642 58 G HN 0.498 nan 8.290 nan 0.000 0.536 59 N N -0.361 118.378 118.700 0.064 0.000 2.417 59 N HA 0.571 5.311 4.740 0.000 0.000 0.300 59 N C -0.285 175.227 175.510 0.004 0.000 1.102 59 N CA -0.343 52.704 53.050 -0.006 0.000 0.886 59 N CB 2.207 40.669 38.487 -0.040 0.000 1.203 59 N HN 0.058 nan 8.380 nan 0.000 0.496 60 V N 2.426 122.266 119.914 -0.125 0.000 2.394 60 V HA 0.299 4.420 4.120 0.000 0.000 0.282 60 V C -1.004 174.967 176.094 -0.206 0.000 1.031 60 V CA -0.529 61.736 62.300 -0.058 0.000 0.881 60 V CB 0.052 31.850 31.823 -0.041 0.000 0.982 60 V HN 0.482 nan 8.190 nan 0.000 0.451 61 Y N 3.653 123.960 120.300 0.012 0.000 2.356 61 Y HA 0.427 4.977 4.550 0.000 0.000 0.334 61 Y C 0.657 176.564 175.900 0.011 0.000 0.958 61 Y CA -0.900 57.207 58.100 0.012 0.000 1.196 61 Y CB 1.233 39.702 38.460 0.015 0.000 1.137 61 Y HN 0.469 nan 8.280 nan 0.000 0.485 62 K N 3.837 124.296 120.400 0.098 0.000 2.339 62 K HA 0.262 4.582 4.320 0.000 0.000 0.286 62 K C 0.360 177.005 176.600 0.075 0.000 1.050 62 K CA -0.442 55.885 56.287 0.068 0.000 0.956 62 K CB 1.210 33.729 32.500 0.031 0.000 0.990 62 K HN 0.627 nan 8.250 nan 0.000 0.475 63 R N 1.501 122.038 120.500 0.060 0.000 2.342 63 R HA 0.166 4.506 4.340 0.000 0.000 0.204 63 R C 1.212 177.530 176.300 0.031 0.000 0.882 63 R CA 0.657 56.785 56.100 0.047 0.000 1.041 63 R CB 0.192 30.516 30.300 0.040 0.000 1.188 63 R HN 1.021 nan 8.270 nan 0.000 0.598 64 G N 0.598 109.415 108.800 0.028 0.000 2.742 64 G HA2 -0.280 3.680 3.960 0.000 0.000 0.255 64 G HA3 -0.280 3.680 3.960 0.000 0.000 0.255 64 G C -0.393 174.519 174.900 0.019 0.000 1.322 64 G CA 0.039 45.152 45.100 0.022 0.000 0.967 64 G HN 0.198 nan 8.290 nan 0.000 0.556 65 T N 1.935 116.499 114.554 0.016 0.000 2.817 65 T HA 0.589 4.939 4.350 0.000 0.000 0.293 65 T C 0.196 174.903 174.700 0.011 0.000 0.964 65 T CA 0.833 62.942 62.100 0.014 0.000 1.085 65 T CB 1.074 69.949 68.868 0.012 0.000 0.921 65 T HN 0.672 nan 8.240 nan 0.000 0.502 66 M N 3.587 123.194 119.600 0.012 0.000 2.271 66 M HA 0.449 4.929 4.480 0.000 0.000 0.285 66 M C -1.795 174.510 176.300 0.008 0.000 1.059 66 M CA -0.735 54.569 55.300 0.006 0.000 0.940 66 M CB 1.567 34.170 32.600 0.004 0.000 1.636 66 M HN 0.308 nan 8.290 nan 0.000 0.460 67 V N 5.381 125.296 119.914 0.003 0.000 2.383 67 V HA 0.466 4.586 4.120 0.000 0.000 0.275 67 V C -0.499 175.594 176.094 -0.002 0.000 1.036 67 V CA -0.517 61.787 62.300 0.006 0.000 0.889 67 V CB 1.548 33.373 31.823 0.004 0.000 0.985 67 V HN 0.652 nan 8.190 nan 0.000 0.459 68 V N 6.133 126.050 119.914 0.005 0.000 2.459 68 V HA 0.478 4.598 4.120 0.000 0.000 0.295 68 V C 0.252 176.349 176.094 0.005 0.000 1.029 68 V CA -0.946 61.350 62.300 -0.007 0.000 0.874 68 V CB 1.776 33.595 31.823 -0.007 0.000 0.985 68 V HN 0.767 nan 8.190 nan 0.000 0.438 69 R N 2.789 123.283 120.500 -0.010 0.000 2.267 69 R HA 0.283 4.623 4.340 0.000 0.000 0.319 69 R C 1.474 177.781 176.300 0.011 0.000 1.067 69 R CA 0.246 56.348 56.100 0.002 0.000 0.936 69 R CB 1.076 31.367 30.300 -0.014 0.000 1.006 69 R HN 0.989 nan 8.270 nan 0.000 0.452 70 G N 2.258 111.083 108.800 0.041 0.000 2.450 70 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 70 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 70 G C 1.123 176.046 174.900 0.038 0.000 1.130 70 G CA 0.376 45.508 45.100 0.053 0.000 0.760 70 G HN 0.747 nan 8.290 nan 0.000 0.557 71 E N 0.673 120.889 120.200 0.026 0.000 2.147 71 E HA -0.192 4.158 4.350 0.000 0.000 0.199 71 E C 1.442 178.046 176.600 0.006 0.000 1.005 71 E CA 1.282 57.690 56.400 0.013 0.000 0.810 71 E CB -0.152 29.545 29.700 -0.006 0.000 0.736 71 E HN 0.619 nan 8.360 nan 0.000 0.460 72 N N -0.537 118.161 118.700 -0.004 0.000 2.235 72 N HA 0.098 4.838 4.740 0.000 0.000 0.209 72 N C -1.036 174.462 175.510 -0.020 0.000 1.122 72 N CA -0.467 52.576 53.050 -0.012 0.000 0.845 72 N CB 1.460 39.931 38.487 -0.026 0.000 1.004 72 N HN -0.126 nan 8.380 nan 0.000 0.499 73 V N 1.343 121.248 119.914 -0.015 0.000 2.546 73 V HA 0.151 4.271 4.120 0.000 0.000 0.284 73 V C 1.148 177.227 176.094 -0.025 0.000 1.050 73 V CA -0.175 62.104 62.300 -0.036 0.000 0.981 73 V CB 1.722 33.534 31.823 -0.019 0.000 0.990 73 V HN 0.255 nan 8.190 nan 0.000 0.474 74 L N 4.102 125.282 121.223 -0.071 0.000 2.189 74 L HA 0.328 4.668 4.340 0.000 0.000 0.199 74 L C 0.283 177.209 176.870 0.095 0.000 1.074 74 L CA 0.915 55.749 54.840 -0.009 0.000 0.783 74 L CB 0.136 42.164 42.059 -0.051 0.000 0.955 74 L HN 0.729 nan 8.230 nan 0.000 0.460 75 F N -1.566 118.389 119.950 0.008 0.000 2.686 75 F HA 0.679 5.206 4.527 0.000 0.000 0.311 75 F C -1.321 174.476 175.800 -0.006 0.000 1.128 75 F CA -1.760 56.239 58.000 -0.002 0.000 0.946 75 F CB 0.934 39.932 39.000 -0.003 0.000 1.336 75 F HN -0.270 nan 8.300 nan 0.000 0.457 76 I N 2.039 122.821 120.570 0.353 0.000 2.466 76 I HA 0.509 4.679 4.170 0.000 0.000 0.289 76 I C -0.854 175.419 176.117 0.261 0.000 1.026 76 I CA -0.749 60.678 61.300 0.211 0.000 1.078 76 I CB 2.048 40.081 38.000 0.055 0.000 1.249 76 I HN 0.728 nan 8.210 nan 0.000 0.429 77 S N 7.468 123.325 115.700 0.261 0.000 2.756 77 S HA 0.530 5.000 4.470 0.000 0.000 0.303 77 S C -2.679 171.971 174.600 0.083 0.000 1.135 77 S CA -1.439 56.847 58.200 0.143 0.000 1.066 77 S CB 1.199 64.485 63.200 0.143 0.000 1.008 77 S HN 0.205 nan 8.310 nan 0.000 0.482 78 P HA 0.051 nan 4.420 nan 0.000 0.263 78 P C -0.751 176.565 177.300 0.026 0.000 1.195 78 P CA -0.208 62.906 63.100 0.023 0.000 0.762 78 P CB 0.449 32.152 31.700 0.004 0.000 0.799 79 V N 7.817 127.750 119.914 0.031 0.000 2.439 79 V HA 0.009 4.129 4.120 0.000 0.000 0.271 79 V C -0.901 175.204 176.094 0.017 0.000 1.040 79 V CA -0.636 61.682 62.300 0.029 0.000 1.002 79 V CB 0.222 32.065 31.823 0.033 0.000 1.000 79 V HN 0.649 nan 8.190 nan 0.000 0.477 80 P HA -0.177 nan 4.420 nan 0.000 0.219 80 P C 0.990 178.295 177.300 0.007 0.000 1.159 80 P CA 1.899 65.002 63.100 0.005 0.000 0.944 80 P CB -0.261 31.440 31.700 0.002 0.000 0.792 81 G N 0.000 108.806 108.800 0.009 0.000 0.000 81 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 81 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 81 G CA 0.000 45.106 45.100 0.009 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000