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 1bjp_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 I N 1.244 121.814 120.570 -0.001 0.000 2.465 2 I HA 0.723 4.932 4.170 0.065 0.000 0.291 2 I C -0.074 176.042 176.117 -0.002 0.000 1.014 2 I CA -0.549 60.749 61.300 -0.002 0.000 1.093 2 I CB 2.197 40.196 38.000 -0.002 0.000 1.267 2 I HN 0.591 nan 8.210 nan 0.000 0.431 3 A N 5.845 128.662 122.820 -0.006 0.000 2.331 3 A HA 0.667 5.026 4.320 0.065 0.000 0.320 3 A C -0.845 176.731 177.584 -0.014 0.000 1.138 3 A CA -0.506 51.528 52.037 -0.005 0.000 0.790 3 A CB 1.378 20.374 19.000 -0.006 0.000 1.206 3 A HN 0.701 nan 8.150 nan 0.000 0.470 4 Q N 2.379 122.174 119.800 -0.007 0.000 2.333 4 Q HA 0.658 5.038 4.340 0.065 0.000 0.268 4 Q C -1.685 174.301 176.000 -0.024 0.000 1.007 4 Q CA -0.375 55.409 55.803 -0.032 0.000 0.810 4 Q CB 1.053 29.780 28.738 -0.018 0.000 1.264 4 Q HN 0.718 nan 8.270 nan 0.000 0.452 5 I N 3.536 124.061 120.570 -0.075 0.000 2.389 5 I HA 0.281 4.490 4.170 0.065 0.000 0.288 5 I C -0.861 175.183 176.117 -0.122 0.000 0.999 5 I CA -0.774 60.497 61.300 -0.049 0.000 1.129 5 I CB 1.383 39.359 38.000 -0.040 0.000 1.288 5 I HN 0.645 nan 8.210 nan 0.000 0.444 6 H N 6.725 125.751 119.070 -0.073 0.000 2.552 6 H HA 0.639 5.195 4.556 0.001 0.000 0.311 6 H C -0.395 174.835 175.328 -0.162 0.000 1.071 6 H CA -0.286 55.692 56.048 -0.115 0.000 1.307 6 H CB 1.084 30.762 29.762 -0.140 0.000 1.416 6 H HN 0.487 nan 8.280 nan 0.000 0.464 7 I N 0.164 120.694 120.570 -0.066 0.000 2.969 7 I HA 0.403 4.612 4.170 0.065 0.000 0.307 7 I C -0.996 175.050 176.117 -0.119 0.000 1.149 7 I CA -1.221 60.017 61.300 -0.104 0.000 1.008 7 I CB 1.998 39.958 38.000 -0.066 0.000 1.232 7 I HN 0.331 nan 8.210 nan 0.000 0.435 8 L N 2.897 124.047 121.223 -0.122 0.000 2.452 8 L HA 0.213 4.592 4.340 0.065 0.000 0.267 8 L C 0.771 177.617 176.870 -0.040 0.000 1.188 8 L CA -0.116 54.677 54.840 -0.078 0.000 0.821 8 L CB 0.843 42.884 42.059 -0.031 0.000 1.102 8 L HN 0.800 nan 8.230 nan 0.000 0.470 9 E N 1.297 121.483 120.200 -0.025 0.000 2.408 9 E HA 0.333 4.722 4.350 0.065 0.000 0.259 9 E C 0.631 177.223 176.600 -0.014 0.000 1.110 9 E CA 0.152 56.540 56.400 -0.020 0.000 0.929 9 E CB 0.786 30.476 29.700 -0.017 0.000 0.971 9 E HN 0.782 nan 8.360 nan 0.000 0.438 10 G N 1.316 110.108 108.800 -0.013 0.000 2.617 10 G HA2 -0.197 3.802 3.960 0.065 0.000 0.197 10 G HA3 -0.197 3.802 3.960 0.065 0.000 0.197 10 G C 0.177 175.071 174.900 -0.010 0.000 1.017 10 G CA -0.254 44.840 45.100 -0.009 0.000 0.713 10 G HN 0.442 nan 8.290 nan 0.000 0.481 11 R N 2.065 122.557 120.500 -0.013 0.000 2.784 11 R HA 0.544 4.924 4.340 0.065 0.000 0.266 11 R C 1.286 177.579 176.300 -0.012 0.000 1.044 11 R CA 0.729 56.822 56.100 -0.012 0.000 1.151 11 R CB 0.509 30.800 30.300 -0.016 0.000 1.037 11 R HN 0.616 nan 8.270 nan 0.000 0.478 12 S N -0.083 115.611 115.700 -0.010 0.000 2.655 12 S HA 0.166 4.675 4.470 0.065 0.000 0.265 12 S C 0.198 174.791 174.600 -0.011 0.000 1.240 12 S CA -0.739 57.455 58.200 -0.009 0.000 0.986 12 S CB 0.848 64.044 63.200 -0.007 0.000 0.985 12 S HN 0.497 nan 8.310 nan 0.000 0.562 13 D N 0.670 121.064 120.400 -0.010 0.000 2.224 13 D HA -0.020 4.660 4.640 0.065 0.000 0.205 13 D C 1.618 177.912 176.300 -0.011 0.000 0.965 13 D CA 1.036 55.029 54.000 -0.011 0.000 0.852 13 D CB -0.248 40.546 40.800 -0.010 0.000 0.947 13 D HN 0.635 nan 8.370 nan 0.000 0.494 14 E N 0.746 120.941 120.200 -0.009 0.000 2.072 14 E HA -0.107 4.282 4.350 0.065 0.000 0.191 14 E C 2.065 178.660 176.600 -0.009 0.000 0.985 14 E CA 0.686 57.081 56.400 -0.008 0.000 0.801 14 E CB -0.157 29.540 29.700 -0.006 0.000 0.750 14 E HN 0.302 nan 8.360 nan 0.000 0.452 15 Q N 0.352 120.147 119.800 -0.009 0.000 2.119 15 Q HA -0.086 4.294 4.340 0.065 0.000 0.201 15 Q C 1.868 177.860 176.000 -0.013 0.000 0.972 15 Q CA 1.113 56.910 55.803 -0.010 0.000 0.847 15 Q CB 0.063 28.795 28.738 -0.010 0.000 0.903 15 Q HN 0.157 nan 8.270 nan 0.000 0.433 16 K N 0.343 120.734 120.400 -0.015 0.000 2.097 16 K HA -0.161 4.198 4.320 0.065 0.000 0.205 16 K C 1.901 178.490 176.600 -0.017 0.000 1.050 16 K CA 0.931 57.207 56.287 -0.019 0.000 0.938 16 K CB 0.000 32.487 32.500 -0.022 0.000 0.718 16 K HN 0.230 nan 8.250 nan 0.000 0.442 17 E N 0.322 120.514 120.200 -0.014 0.000 2.072 17 E HA -0.139 4.250 4.350 0.065 0.000 0.191 17 E C 1.705 178.298 176.600 -0.011 0.000 0.985 17 E CA 1.354 57.746 56.400 -0.013 0.000 0.801 17 E CB 0.178 29.872 29.700 -0.010 0.000 0.750 17 E HN 0.215 nan 8.360 nan 0.000 0.452 18 T N 1.614 116.162 114.554 -0.010 0.000 2.746 18 T HA -0.174 4.215 4.350 0.065 0.000 0.267 18 T C 1.828 176.523 174.700 -0.010 0.000 1.039 18 T CA 1.052 63.147 62.100 -0.009 0.000 1.142 18 T CB -0.288 68.576 68.868 -0.007 0.000 0.866 18 T HN 0.101 nan 8.240 nan 0.000 0.444 19 L N 1.075 122.291 121.223 -0.012 0.000 2.012 19 L HA -0.029 4.350 4.340 0.065 0.000 0.210 19 L C 2.184 179.045 176.870 -0.014 0.000 1.073 19 L CA 1.650 56.482 54.840 -0.013 0.000 0.748 19 L CB -0.599 41.450 42.059 -0.017 0.000 0.891 19 L HN 0.263 nan 8.230 nan 0.000 0.431 20 I N -0.871 119.690 120.570 -0.016 0.000 2.361 20 I HA -0.265 3.944 4.170 0.065 0.000 0.251 20 I C 2.743 178.853 176.117 -0.012 0.000 1.133 20 I CA 1.210 62.501 61.300 -0.016 0.000 1.413 20 I CB -0.353 37.637 38.000 -0.017 0.000 1.073 20 I HN 0.346 nan 8.210 nan 0.000 0.424 21 R N 0.714 121.208 120.500 -0.010 0.000 2.075 21 R HA -0.118 4.261 4.340 0.065 0.000 0.226 21 R C 2.072 178.369 176.300 -0.007 0.000 1.114 21 R CA 1.098 57.193 56.100 -0.008 0.000 0.972 21 R CB 0.029 30.325 30.300 -0.007 0.000 0.869 21 R HN 0.245 nan 8.270 nan 0.000 0.437 22 E N 0.417 120.613 120.200 -0.007 0.000 2.072 22 E HA -0.119 4.271 4.350 0.065 0.000 0.191 22 E C 2.084 178.681 176.600 -0.005 0.000 0.985 22 E CA 1.087 57.484 56.400 -0.005 0.000 0.801 22 E CB -0.212 29.485 29.700 -0.005 0.000 0.750 22 E HN 0.165 nan 8.360 nan 0.000 0.452 23 V N 1.402 121.312 119.914 -0.006 0.000 2.427 23 V HA -0.194 3.965 4.120 0.065 0.000 0.248 23 V C 2.354 178.445 176.094 -0.005 0.000 1.051 23 V CA 1.659 63.955 62.300 -0.005 0.000 1.048 23 V CB -0.442 31.377 31.823 -0.008 0.000 0.666 23 V HN 0.170 nan 8.190 nan 0.000 0.456 24 S N -0.331 115.365 115.700 -0.006 0.000 2.356 24 S HA -0.185 4.324 4.470 0.065 0.000 0.223 24 S C 1.924 176.522 174.600 -0.004 0.000 1.032 24 S CA 1.398 59.595 58.200 -0.005 0.000 1.005 24 S CB -0.271 62.925 63.200 -0.006 0.000 0.867 24 S HN 0.664 nan 8.310 nan 0.000 0.449 25 E N 1.630 121.828 120.200 -0.004 0.000 2.077 25 E HA -0.110 4.279 4.350 0.065 0.000 0.193 25 E C 2.412 179.011 176.600 -0.002 0.000 0.989 25 E CA 1.113 57.511 56.400 -0.003 0.000 0.800 25 E CB -0.366 29.333 29.700 -0.003 0.000 0.746 25 E HN 0.512 nan 8.360 nan 0.000 0.452 26 A N 1.529 124.348 122.820 -0.002 0.000 1.902 26 A HA -0.169 4.190 4.320 0.065 0.000 0.217 26 A C 2.278 179.862 177.584 -0.000 0.000 1.181 26 A CA 1.186 53.222 52.037 -0.001 0.000 0.623 26 A CB -0.655 18.345 19.000 -0.000 0.000 0.818 26 A HN 0.133 nan 8.150 nan 0.000 0.443 27 I N -0.854 119.715 120.570 -0.001 0.000 2.252 27 I HA -0.205 4.004 4.170 0.065 0.000 0.245 27 I C 2.830 178.946 176.117 -0.000 0.000 1.102 27 I CA 1.454 62.753 61.300 -0.000 0.000 1.385 27 I CB -0.287 37.712 38.000 -0.001 0.000 1.064 27 I HN 0.401 nan 8.210 nan 0.000 0.414 28 S N 0.797 116.496 115.700 -0.001 0.000 2.359 28 S HA -0.190 4.319 4.470 0.065 0.000 0.224 28 S C 2.240 176.839 174.600 -0.001 0.000 1.035 28 S CA 1.452 59.651 58.200 -0.001 0.000 1.018 28 S CB -0.155 63.044 63.200 -0.002 0.000 0.876 28 S HN 0.311 nan 8.310 nan 0.000 0.448 29 R N 0.401 120.901 120.500 -0.000 0.000 2.066 29 R HA 0.041 4.420 4.340 0.065 0.000 0.232 29 R C 2.745 179.045 176.300 0.000 0.000 1.131 29 R CA 1.566 57.666 56.100 -0.000 0.000 0.955 29 R CB -0.639 29.661 30.300 -0.000 0.000 0.851 29 R HN 0.361 nan 8.270 nan 0.000 0.432 30 S N 1.168 116.868 115.700 0.001 0.000 2.370 30 S HA -0.065 4.444 4.470 0.065 0.000 0.226 30 S C 1.807 176.408 174.600 0.001 0.000 1.033 30 S CA 1.106 59.306 58.200 0.001 0.000 1.011 30 S CB -0.037 63.164 63.200 0.002 0.000 0.852 30 S HN 0.241 nan 8.310 nan 0.000 0.457 31 L N 0.711 121.935 121.223 0.001 0.000 2.616 31 L HA 0.216 4.596 4.340 0.065 0.000 0.229 31 L C 0.017 176.888 176.870 0.001 0.000 1.110 31 L CA -0.026 54.815 54.840 0.001 0.000 0.884 31 L CB -0.133 41.927 42.059 0.001 0.000 1.115 31 L HN 0.132 nan 8.230 nan 0.000 0.481 32 D N 1.628 122.028 120.400 0.000 0.000 2.746 32 D HA -0.157 4.522 4.640 0.065 0.000 0.241 32 D C -0.179 176.121 176.300 0.000 0.000 1.140 32 D CA 0.822 54.822 54.000 0.000 0.000 0.707 32 D CB -0.365 40.435 40.800 0.000 0.000 1.034 32 D HN 0.373 nan 8.370 nan 0.000 0.423 33 A N 1.327 124.147 122.820 -0.000 0.000 2.380 33 A HA 0.802 5.161 4.320 0.065 0.000 0.315 33 A C -2.480 175.103 177.584 -0.001 0.000 1.101 33 A CA -1.218 50.818 52.037 -0.000 0.000 0.771 33 A CB 1.572 20.572 19.000 -0.000 0.000 1.287 33 A HN 0.114 nan 8.150 nan 0.000 0.436 34 P HA 0.058 nan 4.420 nan 0.000 0.267 34 P C 0.821 178.120 177.300 -0.002 0.000 1.205 34 P CA -0.210 62.889 63.100 -0.001 0.000 0.765 34 P CB 0.666 32.365 31.700 -0.001 0.000 0.828 35 L N 4.501 125.723 121.223 -0.002 0.000 2.129 35 L HA -0.186 4.193 4.340 0.065 0.000 0.212 35 L C 2.118 178.986 176.870 -0.003 0.000 1.087 35 L CA 2.724 57.563 54.840 -0.003 0.000 0.757 35 L CB -1.548 40.510 42.059 -0.003 0.000 0.896 35 L HN 0.483 nan 8.230 nan 0.000 0.434 36 T N -4.036 110.516 114.554 -0.003 0.000 3.051 36 T HA -0.082 4.307 4.350 0.065 0.000 0.269 36 T C 1.691 176.389 174.700 -0.003 0.000 1.127 36 T CA 0.955 63.053 62.100 -0.003 0.000 1.107 36 T CB -0.739 68.127 68.868 -0.003 0.000 0.898 36 T HN 0.555 nan 8.240 nan 0.000 0.517 37 S N 0.190 115.888 115.700 -0.003 0.000 2.548 37 S HA 0.271 4.780 4.470 0.065 0.000 0.215 37 S C 0.526 175.124 174.600 -0.003 0.000 0.976 37 S CA -0.582 57.616 58.200 -0.003 0.000 0.908 37 S CB -0.307 62.892 63.200 -0.002 0.000 0.781 37 S HN 0.337 nan 8.310 nan 0.000 0.519 38 V N 2.892 122.804 119.914 -0.004 0.000 2.455 38 V HA 0.383 4.542 4.120 0.065 0.000 0.273 38 V C 0.315 176.405 176.094 -0.006 0.000 1.045 38 V CA -0.363 61.934 62.300 -0.005 0.000 0.976 38 V CB 0.440 32.260 31.823 -0.004 0.000 0.993 38 V HN 0.357 nan 8.190 nan 0.000 0.475 39 R N 3.269 123.765 120.500 -0.007 0.000 2.514 39 R HA 0.783 5.162 4.340 0.065 0.000 0.301 39 R C -1.362 174.930 176.300 -0.013 0.000 0.962 39 R CA -0.619 55.475 56.100 -0.010 0.000 0.882 39 R CB 2.250 32.544 30.300 -0.009 0.000 1.143 39 R HN 0.525 nan 8.270 nan 0.000 0.452 40 V N 5.056 124.960 119.914 -0.017 0.000 2.577 40 V HA 0.455 4.614 4.120 0.065 0.000 0.303 40 V C -0.477 175.598 176.094 -0.031 0.000 1.042 40 V CA -0.656 61.631 62.300 -0.022 0.000 0.872 40 V CB 2.008 33.819 31.823 -0.020 0.000 0.998 40 V HN 0.621 nan 8.190 nan 0.000 0.423 41 I N 5.680 126.225 120.570 -0.041 0.000 2.406 41 I HA 0.508 4.717 4.170 0.065 0.000 0.290 41 I C -0.596 175.470 176.117 -0.085 0.000 0.999 41 I CA -0.411 60.854 61.300 -0.058 0.000 1.124 41 I CB 1.882 39.844 38.000 -0.062 0.000 1.289 41 I HN 0.413 nan 8.210 nan 0.000 0.441 42 I N 5.629 126.145 120.570 -0.089 0.000 2.312 42 I HA 0.263 4.472 4.170 0.065 0.000 0.290 42 I C -0.255 175.772 176.117 -0.151 0.000 1.008 42 I CA -0.098 61.136 61.300 -0.111 0.000 1.226 42 I CB 1.467 39.423 38.000 -0.074 0.000 1.371 42 I HN 0.516 nan 8.210 nan 0.000 0.468 43 T N 5.670 120.071 114.554 -0.255 0.000 2.772 43 T HA 0.280 4.669 4.350 0.065 0.000 0.288 43 T C -0.218 174.368 174.700 -0.191 0.000 0.994 43 T CA -0.623 61.305 62.100 -0.287 0.000 0.951 43 T CB 0.926 69.438 68.868 -0.592 0.000 0.933 43 T HN 0.454 nan 8.240 nan 0.000 0.447 44 E N 3.262 123.408 120.200 -0.089 0.000 2.249 44 E HA 0.374 4.764 4.350 0.065 0.000 0.280 44 E C -0.342 176.262 176.600 0.006 0.000 1.016 44 E CA -0.373 56.000 56.400 -0.044 0.000 0.830 44 E CB 0.999 30.680 29.700 -0.032 0.000 1.081 44 E HN 0.531 nan 8.360 nan 0.000 0.395 45 M N 1.991 121.595 119.600 0.007 0.000 2.336 45 M HA 0.432 4.951 4.480 0.065 0.000 0.342 45 M C -0.190 176.129 176.300 0.030 0.000 1.128 45 M CA -0.814 54.519 55.300 0.055 0.000 1.016 45 M CB 1.810 34.419 32.600 0.015 0.000 1.665 45 M HN 0.416 nan 8.290 nan 0.000 0.445 46 A N 2.406 125.241 122.820 0.026 0.000 2.425 46 A HA 0.228 4.587 4.320 0.065 0.000 0.249 46 A C 0.875 178.436 177.584 -0.039 0.000 1.084 46 A CA -0.318 51.667 52.037 -0.086 0.000 0.781 46 A CB 0.317 19.122 19.000 -0.325 0.000 1.019 46 A HN 1.010 nan 8.150 nan 0.000 0.490 47 K N 1.747 122.132 120.400 -0.026 0.000 2.211 47 K HA -0.137 4.222 4.320 0.065 0.000 0.204 47 K C 1.695 178.318 176.600 0.038 0.000 1.047 47 K CA 1.707 58.015 56.287 0.036 0.000 0.935 47 K CB -0.061 32.451 32.500 0.020 0.000 0.728 47 K HN 0.816 nan 8.250 nan 0.000 0.452 48 G N -1.608 107.158 108.800 -0.056 0.000 2.985 48 G HA2 -0.107 3.893 3.960 0.065 0.000 0.209 48 G HA3 -0.107 3.893 3.960 0.065 0.000 0.209 48 G C 0.497 175.468 174.900 0.118 0.000 1.165 48 G CA 0.113 45.202 45.100 -0.019 0.000 0.776 48 G HN 0.431 nan 8.290 nan 0.000 0.541 49 H N -1.817 117.314 119.070 0.102 0.000 2.672 49 H HA 0.308 4.904 4.556 0.067 0.000 0.277 49 H C -0.851 174.596 175.328 0.200 0.000 1.074 49 H CA -0.675 55.440 56.048 0.113 0.000 1.173 49 H CB 0.785 30.604 29.762 0.094 0.000 1.558 49 H HN 0.217 nan 8.280 nan 0.000 0.539 50 F N 1.427 121.443 119.950 0.110 0.000 2.493 50 F HA 0.571 5.135 4.527 0.063 0.000 0.329 50 F C -0.065 175.755 175.800 0.034 0.000 1.126 50 F CA -0.927 57.107 58.000 0.057 0.000 0.937 50 F CB 1.479 40.507 39.000 0.046 0.000 1.146 50 F HN -0.076 nan 8.300 nan 0.000 0.442 51 G N 5.666 114.176 108.800 -0.483 0.000 2.482 51 G HA2 0.686 4.685 3.960 0.065 0.000 0.317 51 G HA3 0.686 4.685 3.960 0.065 0.000 0.317 51 G C -1.898 172.585 174.900 -0.695 0.000 1.241 51 G CA -0.740 44.096 45.100 -0.440 0.000 0.967 51 G HN 0.527 nan 8.290 nan 0.000 0.482 52 I N 0.711 121.005 120.570 -0.460 0.000 2.478 52 I HA 0.525 4.735 4.170 0.065 0.000 0.287 52 I C 0.920 176.927 176.117 -0.183 0.000 1.042 52 I CA 0.009 61.099 61.300 -0.351 0.000 1.067 52 I CB 2.129 39.962 38.000 -0.279 0.000 1.233 52 I HN 0.942 nan 8.210 nan 0.000 0.431 53 G N 3.998 112.717 108.800 -0.135 0.000 2.203 53 G HA2 -0.042 3.958 3.960 0.065 0.000 0.263 53 G HA3 -0.042 3.958 3.960 0.065 0.000 0.263 53 G C 1.054 175.907 174.900 -0.079 0.000 1.012 53 G CA 0.592 45.641 45.100 -0.085 0.000 0.749 53 G HN 1.775 nan 8.290 nan 0.000 0.512 54 G N -1.661 107.081 108.800 -0.097 0.000 2.194 54 G HA2 -0.187 3.813 3.960 0.065 0.000 0.236 54 G HA3 -0.187 3.813 3.960 0.065 0.000 0.236 54 G C 0.050 174.908 174.900 -0.069 0.000 0.987 54 G CA 0.856 45.912 45.100 -0.074 0.000 0.635 54 G HN 1.072 nan 8.290 nan 0.000 0.520 55 E N 0.241 120.392 120.200 -0.082 0.000 2.202 55 E HA 0.647 5.037 4.350 0.065 0.000 0.272 55 E C 0.557 177.110 176.600 -0.079 0.000 0.951 55 E CA -0.932 55.430 56.400 -0.064 0.000 0.813 55 E CB 1.665 31.334 29.700 -0.051 0.000 1.151 55 E HN 0.267 nan 8.360 nan 0.000 0.398 56 L N 1.705 122.902 121.223 -0.043 0.000 2.483 56 L HA 0.018 4.397 4.340 0.065 0.000 0.276 56 L C 1.401 178.260 176.870 -0.019 0.000 1.213 56 L CA -0.020 54.806 54.840 -0.024 0.000 0.843 56 L CB 0.381 42.444 42.059 0.007 0.000 1.107 56 L HN 0.787 nan 8.230 nan 0.000 0.487 57 A N 1.398 124.228 122.820 0.016 0.000 2.067 57 A HA -0.133 4.226 4.320 0.065 0.000 0.219 57 A C 2.261 179.879 177.584 0.057 0.000 1.158 57 A CA 1.483 53.561 52.037 0.069 0.000 0.661 57 A CB -0.494 18.649 19.000 0.239 0.000 0.801 57 A HN 0.896 nan 8.150 nan 0.000 0.452 58 S N -0.265 115.460 115.700 0.043 0.000 2.423 58 S HA -0.089 4.420 4.470 0.065 0.000 0.231 58 S C 1.637 176.246 174.600 0.015 0.000 1.014 58 S CA 1.383 59.599 58.200 0.026 0.000 0.965 58 S CB -0.213 62.996 63.200 0.014 0.000 0.785 58 S HN 0.614 nan 8.310 nan 0.000 0.495 59 K N -0.149 120.257 120.400 0.010 0.000 2.356 59 K HA 0.326 4.685 4.320 0.065 0.000 0.195 59 K C 0.943 177.545 176.600 0.003 0.000 1.037 59 K CA 0.363 56.652 56.287 0.003 0.000 1.014 59 K CB 0.444 32.942 32.500 -0.004 0.000 0.815 59 K HN 0.261 nan 8.250 nan 0.000 0.507 60 V N 0.694 120.612 119.914 0.007 0.000 3.382 60 V HA 0.178 4.338 4.120 0.065 0.000 0.296 60 V C -0.521 175.585 176.094 0.021 0.000 1.529 60 V CA -0.104 62.200 62.300 0.006 0.000 1.048 60 V CB 0.318 32.135 31.823 -0.011 0.000 0.878 60 V HN 0.090 nan 8.190 nan 0.000 0.442 61 R N -0.050 120.471 120.500 0.035 0.000 2.817 61 R HA 0.508 4.887 4.340 0.065 0.000 0.268 61 R C -0.232 176.091 176.300 0.039 0.000 1.027 61 R CA -0.777 55.352 56.100 0.048 0.000 0.928 61 R CB 1.847 32.199 30.300 0.087 0.000 1.228 61 R HN 0.156 nan 8.270 nan 0.000 0.469 62 R N 0.000 120.521 120.500 0.035 0.000 0.000 62 R HA 0.000 4.379 4.340 0.065 0.000 0.000 62 R CA 0.000 56.115 56.100 0.025 0.000 0.000 62 R CB 0.000 30.312 30.300 0.020 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000