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 4otc_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 I N 0.885 121.454 120.570 -0.003 0.000 2.439 2 I HA 0.686 4.856 4.170 0.000 0.000 0.285 2 I C -0.263 175.851 176.117 -0.005 0.000 1.021 2 I CA -0.588 60.708 61.300 -0.005 0.000 1.091 2 I CB 1.955 39.952 38.000 -0.004 0.000 1.242 2 I HN 0.564 nan 8.210 nan 0.000 0.439 3 A N 5.956 128.770 122.820 -0.011 0.000 2.330 3 A HA 0.703 5.023 4.320 0.000 0.000 0.327 3 A C -0.793 176.775 177.584 -0.026 0.000 1.155 3 A CA -0.505 51.524 52.037 -0.012 0.000 0.803 3 A CB 1.564 20.557 19.000 -0.012 0.000 1.208 3 A HN 0.711 nan 8.150 nan 0.000 0.477 4 Q N 2.148 121.932 119.800 -0.026 0.000 2.325 4 Q HA 0.665 5.005 4.340 0.000 0.000 0.270 4 Q C -1.791 174.164 176.000 -0.075 0.000 1.020 4 Q CA -0.371 55.390 55.803 -0.069 0.000 0.785 4 Q CB 1.098 29.800 28.738 -0.059 0.000 1.259 4 Q HN 0.697 nan 8.270 nan 0.000 0.452 5 I N 3.476 123.966 120.570 -0.132 0.000 2.406 5 I HA 0.299 4.469 4.170 0.000 0.000 0.290 5 I C -0.875 175.125 176.117 -0.195 0.000 0.999 5 I CA -0.850 60.391 61.300 -0.098 0.000 1.124 5 I CB 1.475 39.437 38.000 -0.063 0.000 1.289 5 I HN 0.668 nan 8.210 nan 0.000 0.441 6 H N 6.712 125.735 119.070 -0.079 0.000 2.594 6 H HA 0.593 5.149 4.556 0.000 0.000 0.304 6 H C -0.425 174.801 175.328 -0.169 0.000 1.068 6 H CA -0.357 55.619 56.048 -0.119 0.000 1.308 6 H CB 0.921 30.598 29.762 -0.142 0.000 1.409 6 H HN 0.476 nan 8.280 nan 0.000 0.460 7 I N 0.193 120.723 120.570 -0.067 0.000 2.828 7 I HA 0.398 4.568 4.170 0.000 0.000 0.302 7 I C -0.821 175.235 176.117 -0.101 0.000 1.101 7 I CA -1.192 60.047 61.300 -0.100 0.000 1.031 7 I CB 1.997 39.958 38.000 -0.066 0.000 1.231 7 I HN 0.332 nan 8.210 nan 0.000 0.427 8 L N 3.736 124.894 121.223 -0.108 0.000 2.456 8 L HA 0.159 4.499 4.340 0.000 0.000 0.272 8 L C 0.889 177.743 176.870 -0.026 0.000 1.189 8 L CA 0.019 54.827 54.840 -0.053 0.000 0.846 8 L CB 0.726 42.782 42.059 -0.006 0.000 1.111 8 L HN 0.821 nan 8.230 nan 0.000 0.475 9 E N 2.011 122.203 120.200 -0.013 0.000 2.422 9 E HA 0.259 4.609 4.350 0.000 0.000 0.260 9 E C 0.667 177.262 176.600 -0.008 0.000 1.108 9 E CA 0.199 56.592 56.400 -0.012 0.000 0.943 9 E CB 0.631 30.324 29.700 -0.012 0.000 0.961 9 E HN 0.800 nan 8.360 nan 0.000 0.443 10 G N 1.322 110.117 108.800 -0.009 0.000 2.367 10 G HA2 -0.182 3.778 3.960 0.000 0.000 0.181 10 G HA3 -0.182 3.778 3.960 0.000 0.000 0.181 10 G C 0.097 174.993 174.900 -0.006 0.000 1.000 10 G CA -0.249 44.848 45.100 -0.006 0.000 0.693 10 G HN 0.445 nan 8.290 nan 0.000 0.480 11 R N 1.629 122.124 120.500 -0.009 0.000 2.531 11 R HA 0.623 4.963 4.340 0.000 0.000 0.273 11 R C 1.095 177.389 176.300 -0.010 0.000 1.070 11 R CA 0.539 56.633 56.100 -0.009 0.000 1.112 11 R CB 1.008 31.301 30.300 -0.013 0.000 1.049 11 R HN 0.473 nan 8.270 nan 0.000 0.508 12 S N 0.315 116.010 115.700 -0.008 0.000 2.603 12 S HA 0.066 4.536 4.470 0.000 0.000 0.268 12 S C 0.306 174.900 174.600 -0.010 0.000 1.317 12 S CA -0.645 57.550 58.200 -0.008 0.000 1.012 12 S CB 1.003 64.200 63.200 -0.006 0.000 0.926 12 S HN 0.526 nan 8.310 nan 0.000 0.539 13 D N 0.922 121.316 120.400 -0.009 0.000 2.190 13 D HA -0.115 4.525 4.640 0.000 0.000 0.200 13 D C 1.734 178.027 176.300 -0.010 0.000 0.992 13 D CA 1.610 55.604 54.000 -0.010 0.000 0.854 13 D CB -0.216 40.579 40.800 -0.009 0.000 0.936 13 D HN 0.861 nan 8.370 nan 0.000 0.462 14 E N 0.028 120.223 120.200 -0.009 0.000 2.047 14 E HA -0.171 4.179 4.350 0.000 0.000 0.191 14 E C 2.031 178.626 176.600 -0.009 0.000 0.987 14 E CA 0.808 57.203 56.400 -0.008 0.000 0.799 14 E CB 0.118 29.814 29.700 -0.006 0.000 0.752 14 E HN 0.286 nan 8.360 nan 0.000 0.449 15 Q N 0.069 119.864 119.800 -0.009 0.000 2.079 15 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 15 Q C 2.049 178.042 176.000 -0.012 0.000 0.974 15 Q CA 1.293 57.091 55.803 -0.009 0.000 0.840 15 Q CB 0.102 28.834 28.738 -0.009 0.000 0.898 15 Q HN 0.132 nan 8.270 nan 0.000 0.430 16 K N 0.377 120.769 120.400 -0.014 0.000 2.148 16 K HA -0.159 4.161 4.320 0.000 0.000 0.204 16 K C 1.854 178.443 176.600 -0.017 0.000 1.050 16 K CA 0.938 57.214 56.287 -0.018 0.000 0.942 16 K CB 0.012 32.500 32.500 -0.021 0.000 0.724 16 K HN 0.242 nan 8.250 nan 0.000 0.446 17 E N 0.157 120.348 120.200 -0.014 0.000 2.106 17 E HA -0.116 4.234 4.350 0.000 0.000 0.192 17 E C 1.752 178.345 176.600 -0.012 0.000 0.984 17 E CA 1.192 57.584 56.400 -0.013 0.000 0.806 17 E CB 0.184 29.878 29.700 -0.010 0.000 0.750 17 E HN 0.223 nan 8.360 nan 0.000 0.458 18 T N 1.483 116.030 114.554 -0.010 0.000 2.777 18 T HA -0.153 4.197 4.350 0.000 0.000 0.266 18 T C 1.813 176.507 174.700 -0.010 0.000 1.040 18 T CA 0.866 62.960 62.100 -0.009 0.000 1.141 18 T CB -0.240 68.624 68.868 -0.008 0.000 0.868 18 T HN 0.082 nan 8.240 nan 0.000 0.444 19 L N 1.241 122.457 121.223 -0.012 0.000 1.990 19 L HA -0.049 4.291 4.340 0.000 0.000 0.213 19 L C 2.165 179.026 176.870 -0.015 0.000 1.072 19 L CA 1.678 56.510 54.840 -0.014 0.000 0.755 19 L CB -0.673 41.375 42.059 -0.019 0.000 0.889 19 L HN 0.268 nan 8.230 nan 0.000 0.432 20 I N -0.742 119.817 120.570 -0.017 0.000 2.286 20 I HA -0.309 3.861 4.170 0.000 0.000 0.248 20 I C 2.754 178.863 176.117 -0.013 0.000 1.115 20 I CA 1.638 62.927 61.300 -0.018 0.000 1.392 20 I CB -0.332 37.657 38.000 -0.019 0.000 1.065 20 I HN 0.371 nan 8.210 nan 0.000 0.418 21 R N 0.957 121.450 120.500 -0.011 0.000 2.057 21 R HA -0.149 4.191 4.340 0.000 0.000 0.229 21 R C 2.212 178.507 176.300 -0.008 0.000 1.136 21 R CA 1.333 57.428 56.100 -0.009 0.000 0.952 21 R CB -0.115 30.181 30.300 -0.008 0.000 0.848 21 R HN 0.208 nan 8.270 nan 0.000 0.430 22 E N 0.386 120.581 120.200 -0.008 0.000 2.085 22 E HA -0.159 4.191 4.350 0.000 0.000 0.194 22 E C 2.119 178.716 176.600 -0.006 0.000 0.994 22 E CA 1.421 57.817 56.400 -0.006 0.000 0.801 22 E CB -0.258 29.439 29.700 -0.006 0.000 0.743 22 E HN 0.241 nan 8.360 nan 0.000 0.453 23 V N 1.354 121.263 119.914 -0.008 0.000 2.407 23 V HA -0.211 3.909 4.120 0.000 0.000 0.248 23 V C 2.404 178.494 176.094 -0.007 0.000 1.055 23 V CA 1.727 64.023 62.300 -0.008 0.000 1.049 23 V CB -0.410 31.406 31.823 -0.011 0.000 0.662 23 V HN 0.183 nan 8.190 nan 0.000 0.455 24 S N -0.682 115.013 115.700 -0.008 0.000 2.368 24 S HA -0.233 4.237 4.470 0.000 0.000 0.225 24 S C 1.969 176.566 174.600 -0.005 0.000 1.030 24 S CA 1.649 59.845 58.200 -0.007 0.000 0.999 24 S CB -0.200 62.995 63.200 -0.008 0.000 0.844 24 S HN 0.661 nan 8.310 nan 0.000 0.459 25 E N 0.988 121.185 120.200 -0.005 0.000 2.072 25 E HA -0.027 4.323 4.350 0.000 0.000 0.191 25 E C 2.229 178.827 176.600 -0.003 0.000 0.985 25 E CA 0.921 57.319 56.400 -0.004 0.000 0.801 25 E CB -0.234 29.464 29.700 -0.004 0.000 0.750 25 E HN 0.474 nan 8.360 nan 0.000 0.452 26 A N 0.581 123.399 122.820 -0.003 0.000 1.933 26 A HA -0.184 4.136 4.320 0.000 0.000 0.218 26 A C 2.135 179.718 177.584 -0.001 0.000 1.175 26 A CA 1.170 53.206 52.037 -0.002 0.000 0.628 26 A CB -0.554 18.445 19.000 -0.002 0.000 0.814 26 A HN 0.223 nan 8.150 nan 0.000 0.444 27 I N -0.866 119.703 120.570 -0.002 0.000 2.233 27 I HA -0.188 3.982 4.170 0.000 0.000 0.243 27 I C 2.874 178.990 176.117 -0.002 0.000 1.093 27 I CA 1.437 62.736 61.300 -0.002 0.000 1.380 27 I CB -0.298 37.701 38.000 -0.003 0.000 1.067 27 I HN 0.454 nan 8.210 nan 0.000 0.413 28 S N 1.109 116.808 115.700 -0.002 0.000 2.359 28 S HA -0.265 4.205 4.470 0.000 0.000 0.224 28 S C 2.319 176.918 174.600 -0.001 0.000 1.035 28 S CA 1.647 59.846 58.200 -0.002 0.000 1.018 28 S CB -0.316 62.883 63.200 -0.003 0.000 0.876 28 S HN 0.364 nan 8.310 nan 0.000 0.448 29 R N 0.130 120.629 120.500 -0.001 0.000 2.092 29 R HA 0.023 4.363 4.340 0.000 0.000 0.231 29 R C 2.376 178.676 176.300 -0.000 0.000 1.119 29 R CA 1.660 57.760 56.100 -0.001 0.000 0.970 29 R CB -0.749 29.550 30.300 -0.001 0.000 0.864 29 R HN 0.423 nan 8.270 nan 0.000 0.440 30 S N 0.626 116.326 115.700 -0.000 0.000 2.382 30 S HA -0.010 4.460 4.470 0.000 0.000 0.228 30 S C 1.571 176.171 174.600 0.001 0.000 1.027 30 S CA 1.074 59.274 58.200 0.001 0.000 0.991 30 S CB 0.054 63.254 63.200 0.001 0.000 0.823 30 S HN 0.349 nan 8.310 nan 0.000 0.469 31 L N 0.438 121.662 121.223 0.000 0.000 2.766 31 L HA 0.281 4.621 4.340 0.000 0.000 0.242 31 L C -0.372 176.498 176.870 0.000 0.000 1.136 31 L CA -0.084 54.756 54.840 0.000 0.000 0.933 31 L CB 0.017 42.076 42.059 0.001 0.000 1.241 31 L HN 0.020 nan 8.230 nan 0.000 0.522 32 D N 1.319 121.719 120.400 -0.000 0.000 2.699 32 D HA -0.152 4.488 4.640 0.000 0.000 0.239 32 D C 0.237 176.536 176.300 -0.000 0.000 1.136 32 D CA 1.008 55.007 54.000 -0.000 0.000 0.668 32 D CB -0.479 40.321 40.800 -0.000 0.000 1.060 32 D HN 0.409 nan 8.370 nan 0.000 0.429 33 A N 0.330 123.149 122.820 -0.001 0.000 2.325 33 A HA 0.691 5.011 4.320 0.000 0.000 0.333 33 A C -2.371 175.212 177.584 -0.001 0.000 1.155 33 A CA -1.374 50.663 52.037 -0.001 0.000 0.814 33 A CB 1.225 20.224 19.000 -0.001 0.000 1.206 33 A HN -0.142 nan 8.150 nan 0.000 0.482 34 P HA 0.042 nan 4.420 nan 0.000 0.264 34 P C 0.928 178.227 177.300 -0.003 0.000 1.193 34 P CA -0.269 62.830 63.100 -0.002 0.000 0.763 34 P CB 0.465 32.163 31.700 -0.002 0.000 0.810 35 L N 4.612 125.833 121.223 -0.003 0.000 2.081 35 L HA -0.202 4.138 4.340 0.000 0.000 0.212 35 L C 2.014 178.882 176.870 -0.004 0.000 1.080 35 L CA 2.679 57.517 54.840 -0.003 0.000 0.754 35 L CB -1.654 40.403 42.059 -0.004 0.000 0.893 35 L HN 0.461 nan 8.230 nan 0.000 0.433 36 T N -4.032 110.520 114.554 -0.004 0.000 3.051 36 T HA -0.106 4.244 4.350 0.000 0.000 0.269 36 T C 1.804 176.502 174.700 -0.004 0.000 1.127 36 T CA 0.994 63.091 62.100 -0.004 0.000 1.107 36 T CB -0.770 68.096 68.868 -0.004 0.000 0.898 36 T HN 0.544 nan 8.240 nan 0.000 0.517 37 S N 0.361 116.058 115.700 -0.004 0.000 2.558 37 S HA 0.207 4.677 4.470 0.000 0.000 0.217 37 S C 0.564 175.161 174.600 -0.004 0.000 0.975 37 S CA -0.558 57.639 58.200 -0.004 0.000 0.912 37 S CB -0.429 62.769 63.200 -0.003 0.000 0.776 37 S HN 0.347 nan 8.310 nan 0.000 0.526 38 V N 2.420 122.331 119.914 -0.005 0.000 2.432 38 V HA 0.462 4.582 4.120 0.000 0.000 0.271 38 V C 0.232 176.321 176.094 -0.008 0.000 1.046 38 V CA -0.413 61.883 62.300 -0.006 0.000 0.945 38 V CB 0.520 32.340 31.823 -0.006 0.000 0.992 38 V HN 0.336 nan 8.190 nan 0.000 0.471 39 R N 3.186 123.681 120.500 -0.009 0.000 2.480 39 R HA 0.754 5.094 4.340 0.000 0.000 0.306 39 R C -1.431 174.859 176.300 -0.016 0.000 0.958 39 R CA -0.497 55.596 56.100 -0.012 0.000 0.861 39 R CB 2.287 32.581 30.300 -0.011 0.000 1.171 39 R HN 0.572 nan 8.270 nan 0.000 0.445 40 V N 5.296 125.197 119.914 -0.020 0.000 2.604 40 V HA 0.528 4.648 4.120 0.000 0.000 0.305 40 V C -0.283 175.790 176.094 -0.036 0.000 1.043 40 V CA -0.716 61.568 62.300 -0.027 0.000 0.888 40 V CB 2.072 33.879 31.823 -0.026 0.000 0.995 40 V HN 0.633 nan 8.190 nan 0.000 0.429 41 I N 5.211 125.751 120.570 -0.050 0.000 2.436 41 I HA 0.510 4.680 4.170 0.000 0.000 0.289 41 I C -0.716 175.342 176.117 -0.099 0.000 1.010 41 I CA -0.359 60.900 61.300 -0.067 0.000 1.098 41 I CB 1.947 39.905 38.000 -0.071 0.000 1.266 41 I HN 0.410 nan 8.210 nan 0.000 0.434 42 I N 5.291 125.804 120.570 -0.096 0.000 2.354 42 I HA 0.342 4.512 4.170 0.000 0.000 0.292 42 I C -0.349 175.683 176.117 -0.141 0.000 0.989 42 I CA -0.200 61.031 61.300 -0.115 0.000 1.188 42 I CB 1.827 39.781 38.000 -0.076 0.000 1.342 42 I HN 0.493 nan 8.210 nan 0.000 0.457 43 T N 5.423 119.844 114.554 -0.222 0.000 2.815 43 T HA 0.286 4.636 4.350 0.000 0.000 0.289 43 T C -0.358 174.268 174.700 -0.124 0.000 1.000 43 T CA -0.640 61.332 62.100 -0.213 0.000 0.958 43 T CB 0.943 69.557 68.868 -0.423 0.000 0.944 43 T HN 0.468 nan 8.240 nan 0.000 0.442 44 E N 3.115 123.285 120.200 -0.050 0.000 2.301 44 E HA 0.436 4.786 4.350 0.000 0.000 0.275 44 E C -0.356 176.261 176.600 0.029 0.000 1.030 44 E CA -0.388 56.001 56.400 -0.018 0.000 0.852 44 E CB 1.030 30.720 29.700 -0.016 0.000 1.060 44 E HN 0.511 nan 8.360 nan 0.000 0.401 45 M N 1.859 121.475 119.600 0.026 0.000 2.364 45 M HA 0.435 4.915 4.480 0.000 0.000 0.334 45 M C -0.290 176.037 176.300 0.046 0.000 1.107 45 M CA -0.842 54.504 55.300 0.078 0.000 0.988 45 M CB 1.932 34.568 32.600 0.060 0.000 1.673 45 M HN 0.453 nan 8.290 nan 0.000 0.441 46 A N 2.651 125.481 122.820 0.016 0.000 2.445 46 A HA 0.229 4.549 4.320 0.000 0.000 0.242 46 A C 0.971 178.521 177.584 -0.056 0.000 1.075 46 A CA -0.365 51.600 52.037 -0.120 0.000 0.777 46 A CB 0.333 19.082 19.000 -0.418 0.000 1.013 46 A HN 0.980 nan 8.150 nan 0.000 0.493 47 K N 2.062 122.442 120.400 -0.033 0.000 2.286 47 K HA -0.148 4.172 4.320 0.000 0.000 0.203 47 K C 1.408 178.032 176.600 0.040 0.000 1.045 47 K CA 1.530 57.836 56.287 0.032 0.000 0.935 47 K CB -0.155 32.355 32.500 0.016 0.000 0.737 47 K HN 0.744 nan 8.250 nan 0.000 0.460 48 G N 0.022 108.795 108.800 -0.045 0.000 3.141 48 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 48 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 48 G C 0.522 175.522 174.900 0.167 0.000 1.170 48 G CA -0.153 44.952 45.100 0.007 0.000 0.769 48 G HN 0.449 nan 8.290 nan 0.000 0.546 49 H N -1.622 117.505 119.070 0.095 0.000 2.784 49 H HA 0.288 4.844 4.556 0.000 0.000 0.273 49 H C -0.876 174.568 175.328 0.194 0.000 1.112 49 H CA -0.644 55.468 56.048 0.107 0.000 1.162 49 H CB 0.896 30.711 29.762 0.089 0.000 1.586 49 H HN 0.216 nan 8.280 nan 0.000 0.548 50 F N 1.583 121.600 119.950 0.111 0.000 2.477 50 F HA 0.565 5.092 4.527 -0.000 0.000 0.335 50 F C -0.131 175.689 175.800 0.034 0.000 1.130 50 F CA -1.004 57.030 58.000 0.056 0.000 0.948 50 F CB 1.352 40.380 39.000 0.046 0.000 1.154 50 F HN -0.074 nan 8.300 nan 0.000 0.439 51 G N 6.256 114.804 108.800 -0.421 0.000 2.448 51 G HA2 0.685 4.645 3.960 0.000 0.000 0.324 51 G HA3 0.685 4.645 3.960 0.000 0.000 0.324 51 G C -1.615 172.918 174.900 -0.612 0.000 1.203 51 G CA -0.731 44.118 45.100 -0.419 0.000 0.954 51 G HN 0.614 nan 8.290 nan 0.000 0.480 52 I N 1.252 121.566 120.570 -0.426 0.000 2.500 52 I HA 0.415 4.585 4.170 0.000 0.000 0.286 52 I C 0.883 176.898 176.117 -0.170 0.000 1.063 52 I CA -0.325 60.784 61.300 -0.319 0.000 1.062 52 I CB 2.034 39.852 38.000 -0.303 0.000 1.223 52 I HN 0.917 nan 8.210 nan 0.000 0.435 53 G N 4.043 112.771 108.800 -0.121 0.000 2.179 53 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 53 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 53 G C 0.977 175.835 174.900 -0.070 0.000 1.010 53 G CA 0.468 45.522 45.100 -0.077 0.000 0.736 53 G HN 1.591 nan 8.290 nan 0.000 0.513 54 G N -1.969 106.781 108.800 -0.084 0.000 2.176 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.253 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.253 54 G C -0.010 174.852 174.900 -0.064 0.000 0.979 54 G CA 0.934 45.995 45.100 -0.064 0.000 0.641 54 G HN 0.974 nan 8.290 nan 0.000 0.530 55 E N -0.163 119.987 120.200 -0.083 0.000 2.227 55 E HA 0.555 4.905 4.350 0.000 0.000 0.268 55 E C 0.751 177.292 176.600 -0.098 0.000 0.907 55 E CA -0.903 55.454 56.400 -0.072 0.000 0.786 55 E CB 1.327 30.991 29.700 -0.060 0.000 1.191 55 E HN 0.262 nan 8.360 nan 0.000 0.411 56 L N 2.048 123.234 121.223 -0.062 0.000 2.499 56 L HA -0.027 4.313 4.340 0.000 0.000 0.273 56 L C 1.578 178.406 176.870 -0.070 0.000 1.195 56 L CA 0.034 54.842 54.840 -0.054 0.000 0.882 56 L CB 0.483 42.536 42.059 -0.010 0.000 1.133 56 L HN 0.711 nan 8.230 nan 0.000 0.483 57 A N 2.826 125.583 122.820 -0.105 0.000 1.948 57 A HA -0.231 4.089 4.320 0.000 0.000 0.220 57 A C 2.378 179.973 177.584 0.018 0.000 1.177 57 A CA 2.046 54.040 52.037 -0.071 0.000 0.636 57 A CB -0.599 18.431 19.000 0.050 0.000 0.815 57 A HN 0.935 nan 8.150 nan 0.000 0.449 58 S N 0.845 116.569 115.700 0.039 0.000 2.392 58 S HA -0.236 4.234 4.470 0.000 0.000 0.232 58 S C 1.452 176.062 174.600 0.015 0.000 1.041 58 S CA 1.663 59.884 58.200 0.035 0.000 1.026 58 S CB -0.421 62.797 63.200 0.029 0.000 0.845 58 S HN 0.764 nan 8.310 nan 0.000 0.465 59 K N 0.363 120.764 120.400 0.001 0.000 2.832 59 K HA 0.589 4.909 4.320 0.000 0.000 0.211 59 K C -0.414 176.179 176.600 -0.011 0.000 1.112 59 K CA -0.438 55.847 56.287 -0.004 0.000 1.108 59 K CB 0.445 32.942 32.500 -0.006 0.000 0.899 59 K HN 0.309 nan 8.250 nan 0.000 0.464 60 V N 0.000 119.907 119.914 -0.011 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 60 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556