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_G 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 -0.004 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 -0.002 0.000 0.726 2 I N 0.892 121.460 120.570 -0.003 0.000 2.439 2 I HA 0.687 4.857 4.170 0.000 0.000 0.285 2 I C -0.253 175.860 176.117 -0.006 0.000 1.021 2 I CA -0.598 60.699 61.300 -0.006 0.000 1.091 2 I CB 1.915 39.912 38.000 -0.005 0.000 1.242 2 I HN 0.549 nan 8.210 nan 0.000 0.439 3 A N 5.991 128.804 122.820 -0.011 0.000 2.330 3 A HA 0.697 5.017 4.320 0.000 0.000 0.327 3 A C -0.792 176.775 177.584 -0.028 0.000 1.155 3 A CA -0.511 51.518 52.037 -0.013 0.000 0.803 3 A CB 1.592 20.584 19.000 -0.013 0.000 1.208 3 A HN 0.715 nan 8.150 nan 0.000 0.477 4 Q N 2.192 121.975 119.800 -0.029 0.000 2.325 4 Q HA 0.663 5.003 4.340 0.000 0.000 0.270 4 Q C -1.791 174.160 176.000 -0.082 0.000 1.020 4 Q CA -0.380 55.379 55.803 -0.074 0.000 0.785 4 Q CB 1.096 29.794 28.738 -0.065 0.000 1.259 4 Q HN 0.699 nan 8.270 nan 0.000 0.452 5 I N 3.417 123.904 120.570 -0.138 0.000 2.378 5 I HA 0.301 4.471 4.170 0.000 0.000 0.291 5 I C -0.862 175.132 176.117 -0.204 0.000 0.992 5 I CA -0.849 60.389 61.300 -0.104 0.000 1.154 5 I CB 1.492 39.453 38.000 -0.065 0.000 1.315 5 I HN 0.667 nan 8.210 nan 0.000 0.448 6 H N 6.675 125.698 119.070 -0.078 0.000 2.556 6 H HA 0.594 5.150 4.556 -0.000 0.000 0.310 6 H C -0.441 174.785 175.328 -0.170 0.000 1.057 6 H CA -0.376 55.601 56.048 -0.118 0.000 1.264 6 H CB 0.937 30.615 29.762 -0.140 0.000 1.404 6 H HN 0.470 nan 8.280 nan 0.000 0.462 7 I N 0.172 120.702 120.570 -0.066 0.000 2.828 7 I HA 0.401 4.571 4.170 0.000 0.000 0.302 7 I C -0.818 175.239 176.117 -0.100 0.000 1.101 7 I CA -1.209 60.031 61.300 -0.101 0.000 1.031 7 I CB 2.028 39.989 38.000 -0.065 0.000 1.231 7 I HN 0.331 nan 8.210 nan 0.000 0.427 8 L N 3.623 124.782 121.223 -0.107 0.000 2.456 8 L HA 0.166 4.506 4.340 0.000 0.000 0.272 8 L C 0.863 177.719 176.870 -0.025 0.000 1.189 8 L CA -0.013 54.795 54.840 -0.052 0.000 0.846 8 L CB 0.757 42.812 42.059 -0.006 0.000 1.111 8 L HN 0.816 nan 8.230 nan 0.000 0.475 9 E N 2.126 122.319 120.200 -0.012 0.000 2.422 9 E HA 0.249 4.599 4.350 0.000 0.000 0.260 9 E C 0.658 177.253 176.600 -0.007 0.000 1.108 9 E CA 0.231 56.624 56.400 -0.011 0.000 0.943 9 E CB 0.626 30.320 29.700 -0.011 0.000 0.961 9 E HN 0.803 nan 8.360 nan 0.000 0.443 10 G N 1.534 110.329 108.800 -0.008 0.000 2.367 10 G HA2 -0.178 3.782 3.960 0.000 0.000 0.181 10 G HA3 -0.178 3.782 3.960 0.000 0.000 0.181 10 G C 0.070 174.966 174.900 -0.006 0.000 1.000 10 G CA -0.291 44.805 45.100 -0.005 0.000 0.693 10 G HN 0.445 nan 8.290 nan 0.000 0.480 11 R N 1.650 122.145 120.500 -0.009 0.000 2.531 11 R HA 0.625 4.965 4.340 0.000 0.000 0.273 11 R C 1.102 177.397 176.300 -0.009 0.000 1.070 11 R CA 0.538 56.633 56.100 -0.009 0.000 1.112 11 R CB 1.038 31.330 30.300 -0.013 0.000 1.049 11 R HN 0.466 nan 8.270 nan 0.000 0.508 12 S N 0.343 116.038 115.700 -0.008 0.000 2.603 12 S HA 0.064 4.534 4.470 0.000 0.000 0.268 12 S C 0.313 174.907 174.600 -0.009 0.000 1.317 12 S CA -0.624 57.571 58.200 -0.008 0.000 1.012 12 S CB 0.965 64.161 63.200 -0.006 0.000 0.926 12 S HN 0.528 nan 8.310 nan 0.000 0.539 13 D N 0.840 121.234 120.400 -0.009 0.000 2.182 13 D HA -0.104 4.536 4.640 0.000 0.000 0.201 13 D C 1.744 178.038 176.300 -0.010 0.000 0.986 13 D CA 1.569 55.563 54.000 -0.010 0.000 0.847 13 D CB -0.228 40.567 40.800 -0.009 0.000 0.942 13 D HN 0.853 nan 8.370 nan 0.000 0.467 14 E N 0.081 120.276 120.200 -0.008 0.000 2.047 14 E HA -0.175 4.175 4.350 0.000 0.000 0.191 14 E C 2.032 178.627 176.600 -0.009 0.000 0.987 14 E CA 0.832 57.228 56.400 -0.008 0.000 0.799 14 E CB 0.112 29.808 29.700 -0.006 0.000 0.752 14 E HN 0.279 nan 8.360 nan 0.000 0.449 15 Q N 0.070 119.864 119.800 -0.009 0.000 2.084 15 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 15 Q C 2.054 178.046 176.000 -0.012 0.000 0.978 15 Q CA 1.363 57.160 55.803 -0.009 0.000 0.844 15 Q CB 0.092 28.824 28.738 -0.009 0.000 0.898 15 Q HN 0.139 nan 8.270 nan 0.000 0.426 16 K N 0.350 120.742 120.400 -0.014 0.000 2.148 16 K HA -0.152 4.168 4.320 0.000 0.000 0.204 16 K C 1.865 178.454 176.600 -0.017 0.000 1.050 16 K CA 0.912 57.187 56.287 -0.019 0.000 0.942 16 K CB 0.006 32.493 32.500 -0.021 0.000 0.724 16 K HN 0.241 nan 8.250 nan 0.000 0.446 17 E N 0.234 120.425 120.200 -0.014 0.000 2.106 17 E HA -0.121 4.229 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 1.231 57.623 56.400 -0.013 0.000 0.806 17 E CB 0.174 29.868 29.700 -0.011 0.000 0.750 17 E HN 0.226 nan 8.360 nan 0.000 0.458 18 T N 1.455 116.002 114.554 -0.011 0.000 2.737 18 T HA -0.152 4.198 4.350 0.000 0.000 0.265 18 T C 1.828 176.522 174.700 -0.010 0.000 1.038 18 T CA 0.887 62.982 62.100 -0.009 0.000 1.144 18 T CB -0.248 68.615 68.868 -0.008 0.000 0.866 18 T HN 0.089 nan 8.240 nan 0.000 0.434 19 L N 1.221 122.437 121.223 -0.013 0.000 2.013 19 L HA -0.058 4.282 4.340 0.000 0.000 0.212 19 L C 2.174 179.035 176.870 -0.016 0.000 1.073 19 L CA 1.677 56.509 54.840 -0.014 0.000 0.753 19 L CB -0.642 41.406 42.059 -0.019 0.000 0.890 19 L HN 0.268 nan 8.230 nan 0.000 0.432 20 I N -0.734 119.826 120.570 -0.018 0.000 2.208 20 I HA -0.321 3.849 4.170 0.000 0.000 0.245 20 I C 2.745 178.853 176.117 -0.014 0.000 1.097 20 I CA 1.691 62.980 61.300 -0.018 0.000 1.363 20 I CB -0.306 37.683 38.000 -0.019 0.000 1.051 20 I HN 0.375 nan 8.210 nan 0.000 0.413 21 R N 1.028 121.521 120.500 -0.011 0.000 2.057 21 R HA -0.149 4.191 4.340 0.000 0.000 0.229 21 R C 2.209 178.504 176.300 -0.008 0.000 1.136 21 R CA 1.378 57.472 56.100 -0.009 0.000 0.952 21 R CB -0.161 30.134 30.300 -0.008 0.000 0.848 21 R HN 0.196 nan 8.270 nan 0.000 0.430 22 E N 0.350 120.546 120.200 -0.008 0.000 2.077 22 E HA -0.151 4.199 4.350 0.000 0.000 0.193 22 E C 2.128 178.724 176.600 -0.006 0.000 0.989 22 E CA 1.451 57.847 56.400 -0.006 0.000 0.800 22 E CB -0.284 29.413 29.700 -0.006 0.000 0.746 22 E HN 0.250 nan 8.360 nan 0.000 0.452 23 V N 1.381 121.291 119.914 -0.008 0.000 2.343 23 V HA -0.217 3.903 4.120 0.000 0.000 0.247 23 V C 2.406 178.496 176.094 -0.007 0.000 1.051 23 V CA 1.772 64.067 62.300 -0.008 0.000 1.036 23 V CB -0.428 31.389 31.823 -0.011 0.000 0.654 23 V HN 0.185 nan 8.190 nan 0.000 0.451 24 S N -0.709 114.986 115.700 -0.008 0.000 2.368 24 S HA -0.237 4.233 4.470 0.000 0.000 0.225 24 S C 1.970 176.567 174.600 -0.006 0.000 1.030 24 S CA 1.671 59.867 58.200 -0.008 0.000 0.999 24 S CB -0.216 62.978 63.200 -0.008 0.000 0.844 24 S HN 0.661 nan 8.310 nan 0.000 0.459 25 E N 0.996 121.193 120.200 -0.005 0.000 2.072 25 E HA -0.045 4.305 4.350 0.000 0.000 0.191 25 E C 2.209 178.807 176.600 -0.003 0.000 0.985 25 E CA 0.951 57.349 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 0.479 nan 8.360 nan 0.000 0.452 26 A N 0.455 123.273 122.820 -0.003 0.000 1.933 26 A HA -0.171 4.149 4.320 0.000 0.000 0.218 26 A C 2.119 179.702 177.584 -0.002 0.000 1.175 26 A CA 1.117 53.153 52.037 -0.002 0.000 0.628 26 A CB -0.496 18.503 19.000 -0.002 0.000 0.814 26 A HN 0.230 nan 8.150 nan 0.000 0.444 27 I N -1.026 119.543 120.570 -0.002 0.000 2.286 27 I HA -0.166 4.004 4.170 0.000 0.000 0.245 27 I C 2.853 178.969 176.117 -0.002 0.000 1.104 27 I CA 1.342 62.641 61.300 -0.002 0.000 1.397 27 I CB -0.228 37.771 38.000 -0.003 0.000 1.072 27 I HN 0.440 nan 8.210 nan 0.000 0.417 28 S N 1.104 116.803 115.700 -0.002 0.000 2.356 28 S HA -0.258 4.212 4.470 0.000 0.000 0.223 28 S C 2.322 176.921 174.600 -0.001 0.000 1.032 28 S CA 1.605 59.804 58.200 -0.002 0.000 1.005 28 S CB -0.293 62.905 63.200 -0.003 0.000 0.867 28 S HN 0.355 nan 8.310 nan 0.000 0.449 29 R N 0.168 120.667 120.500 -0.001 0.000 2.075 29 R HA 0.013 4.353 4.340 0.000 0.000 0.232 29 R C 2.389 178.689 176.300 -0.000 0.000 1.126 29 R CA 1.689 57.788 56.100 -0.001 0.000 0.963 29 R CB -0.768 29.532 30.300 -0.001 0.000 0.858 29 R HN 0.418 nan 8.270 nan 0.000 0.435 30 S N 0.667 116.367 115.700 -0.000 0.000 2.382 30 S HA -0.025 4.445 4.470 0.000 0.000 0.228 30 S C 1.599 176.200 174.600 0.001 0.000 1.027 30 S CA 1.146 59.346 58.200 0.001 0.000 0.991 30 S CB 0.032 63.233 63.200 0.001 0.000 0.823 30 S HN 0.351 nan 8.310 nan 0.000 0.469 31 L N 0.481 121.704 121.223 0.000 0.000 2.693 31 L HA 0.269 4.609 4.340 0.000 0.000 0.235 31 L C -0.353 176.517 176.870 0.000 0.000 1.127 31 L CA -0.075 54.765 54.840 0.000 0.000 0.914 31 L CB -0.013 42.047 42.059 0.000 0.000 1.193 31 L HN 0.033 nan 8.230 nan 0.000 0.502 32 D N 1.262 121.662 120.400 -0.000 0.000 2.723 32 D HA -0.151 4.489 4.640 0.000 0.000 0.236 32 D C 0.238 176.538 176.300 -0.001 0.000 1.138 32 D CA 1.003 55.003 54.000 -0.000 0.000 0.676 32 D CB -0.496 40.304 40.800 -0.000 0.000 1.069 32 D HN 0.406 nan 8.370 nan 0.000 0.430 33 A N 0.296 123.115 122.820 -0.001 0.000 2.325 33 A HA 0.690 5.010 4.320 0.000 0.000 0.333 33 A C -2.373 175.210 177.584 -0.002 0.000 1.155 33 A CA -1.377 50.660 52.037 -0.001 0.000 0.814 33 A CB 1.212 20.212 19.000 -0.001 0.000 1.206 33 A HN -0.144 nan 8.150 nan 0.000 0.482 34 P HA 0.042 nan 4.420 nan 0.000 0.264 34 P C 0.929 178.227 177.300 -0.003 0.000 1.193 34 P CA -0.271 62.828 63.100 -0.002 0.000 0.763 34 P CB 0.468 32.167 31.700 -0.002 0.000 0.810 35 L N 4.656 125.877 121.223 -0.003 0.000 2.081 35 L HA -0.199 4.141 4.340 0.000 0.000 0.212 35 L C 2.005 178.873 176.870 -0.004 0.000 1.080 35 L CA 2.666 57.504 54.840 -0.004 0.000 0.754 35 L CB -1.668 40.389 42.059 -0.004 0.000 0.893 35 L HN 0.457 nan 8.230 nan 0.000 0.433 36 T N -4.002 110.550 114.554 -0.004 0.000 3.051 36 T HA -0.107 4.243 4.350 0.000 0.000 0.269 36 T C 1.794 176.491 174.700 -0.004 0.000 1.127 36 T CA 0.994 63.092 62.100 -0.004 0.000 1.107 36 T CB -0.776 68.089 68.868 -0.004 0.000 0.898 36 T HN 0.544 nan 8.240 nan 0.000 0.517 37 S N 0.333 116.031 115.700 -0.004 0.000 2.558 37 S HA 0.215 4.685 4.470 0.000 0.000 0.217 37 S C 0.547 175.144 174.600 -0.004 0.000 0.975 37 S CA -0.575 57.623 58.200 -0.004 0.000 0.912 37 S CB -0.420 62.778 63.200 -0.003 0.000 0.776 37 S HN 0.347 nan 8.310 nan 0.000 0.526 38 V N 2.359 122.270 119.914 -0.005 0.000 2.432 38 V HA 0.469 4.589 4.120 0.000 0.000 0.271 38 V C 0.234 176.323 176.094 -0.008 0.000 1.046 38 V CA -0.448 61.848 62.300 -0.006 0.000 0.945 38 V CB 0.590 32.410 31.823 -0.006 0.000 0.992 38 V HN 0.335 nan 8.190 nan 0.000 0.471 39 R N 3.114 123.608 120.500 -0.010 0.000 2.534 39 R HA 0.761 5.101 4.340 0.000 0.000 0.301 39 R C -1.464 174.826 176.300 -0.016 0.000 0.961 39 R CA -0.511 55.582 56.100 -0.012 0.000 0.871 39 R CB 2.296 32.590 30.300 -0.011 0.000 1.170 39 R HN 0.571 nan 8.270 nan 0.000 0.446 40 V N 5.330 125.231 119.914 -0.020 0.000 2.540 40 V HA 0.510 4.630 4.120 0.000 0.000 0.302 40 V C -0.320 175.752 176.094 -0.037 0.000 1.035 40 V CA -0.698 61.585 62.300 -0.028 0.000 0.873 40 V CB 2.019 33.827 31.823 -0.026 0.000 0.992 40 V HN 0.635 nan 8.190 nan 0.000 0.428 41 I N 5.403 125.943 120.570 -0.051 0.000 2.389 41 I HA 0.500 4.670 4.170 0.000 0.000 0.288 41 I C -0.628 175.429 176.117 -0.101 0.000 0.999 41 I CA -0.363 60.896 61.300 -0.068 0.000 1.129 41 I CB 1.883 39.840 38.000 -0.072 0.000 1.288 41 I HN 0.416 nan 8.210 nan 0.000 0.444 42 I N 5.442 125.954 120.570 -0.096 0.000 2.336 42 I HA 0.319 4.489 4.170 0.000 0.000 0.292 42 I C -0.270 175.761 176.117 -0.143 0.000 0.991 42 I CA -0.155 61.076 61.300 -0.115 0.000 1.227 42 I CB 1.664 39.619 38.000 -0.075 0.000 1.366 42 I HN 0.496 nan 8.210 nan 0.000 0.466 43 T N 5.507 119.926 114.554 -0.225 0.000 2.815 43 T HA 0.280 4.630 4.350 0.000 0.000 0.289 43 T C -0.341 174.289 174.700 -0.118 0.000 1.000 43 T CA -0.645 61.329 62.100 -0.210 0.000 0.958 43 T CB 0.916 69.536 68.868 -0.412 0.000 0.944 43 T HN 0.470 nan 8.240 nan 0.000 0.442 44 E N 3.135 123.307 120.200 -0.046 0.000 2.301 44 E HA 0.420 4.770 4.350 0.000 0.000 0.275 44 E C -0.342 176.276 176.600 0.031 0.000 1.030 44 E CA -0.369 56.021 56.400 -0.016 0.000 0.852 44 E CB 1.009 30.700 29.700 -0.014 0.000 1.060 44 E HN 0.514 nan 8.360 nan 0.000 0.401 45 M N 1.900 121.517 119.600 0.028 0.000 2.364 45 M HA 0.430 4.910 4.480 0.000 0.000 0.334 45 M C -0.245 176.086 176.300 0.052 0.000 1.107 45 M CA -0.826 54.523 55.300 0.081 0.000 0.988 45 M CB 1.895 34.532 32.600 0.062 0.000 1.673 45 M HN 0.451 nan 8.290 nan 0.000 0.441 46 A N 2.680 125.518 122.820 0.029 0.000 2.445 46 A HA 0.218 4.538 4.320 0.000 0.000 0.242 46 A C 0.972 178.527 177.584 -0.049 0.000 1.075 46 A CA -0.345 51.625 52.037 -0.112 0.000 0.777 46 A CB 0.328 19.077 19.000 -0.418 0.000 1.013 46 A HN 0.981 nan 8.150 nan 0.000 0.493 47 K N 2.031 122.412 120.400 -0.032 0.000 2.281 47 K HA -0.147 4.173 4.320 0.000 0.000 0.203 47 K C 1.401 178.026 176.600 0.042 0.000 1.046 47 K CA 1.534 57.840 56.287 0.032 0.000 0.938 47 K CB -0.142 32.368 32.500 0.016 0.000 0.737 47 K HN 0.746 nan 8.250 nan 0.000 0.458 48 G N -0.018 108.758 108.800 -0.040 0.000 3.141 48 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 48 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 48 G C 0.497 175.501 174.900 0.172 0.000 1.170 48 G CA -0.177 44.930 45.100 0.013 0.000 0.769 48 G HN 0.443 nan 8.290 nan 0.000 0.546 49 H N -1.561 117.565 119.070 0.095 0.000 2.784 49 H HA 0.286 4.842 4.556 0.000 0.000 0.273 49 H C -0.875 174.569 175.328 0.192 0.000 1.112 49 H CA -0.625 55.487 56.048 0.106 0.000 1.162 49 H CB 0.898 30.713 29.762 0.089 0.000 1.586 49 H HN 0.218 nan 8.280 nan 0.000 0.548 50 F N 1.570 121.587 119.950 0.112 0.000 2.507 50 F HA 0.561 5.088 4.527 0.000 0.000 0.328 50 F C -0.138 175.683 175.800 0.034 0.000 1.136 50 F CA -0.989 57.044 58.000 0.056 0.000 0.930 50 F CB 1.330 40.358 39.000 0.047 0.000 1.166 50 F HN -0.075 nan 8.300 nan 0.000 0.436 51 G N 6.205 114.748 108.800 -0.428 0.000 2.448 51 G HA2 0.691 4.651 3.960 0.000 0.000 0.324 51 G HA3 0.691 4.651 3.960 0.000 0.000 0.324 51 G C -1.608 172.926 174.900 -0.611 0.000 1.203 51 G CA -0.744 44.104 45.100 -0.421 0.000 0.954 51 G HN 0.611 nan 8.290 nan 0.000 0.480 52 I N 1.154 121.471 120.570 -0.421 0.000 2.500 52 I HA 0.412 4.582 4.170 0.000 0.000 0.286 52 I C 0.862 176.878 176.117 -0.169 0.000 1.063 52 I CA -0.339 60.770 61.300 -0.318 0.000 1.062 52 I CB 2.045 39.863 38.000 -0.302 0.000 1.223 52 I HN 0.923 nan 8.210 nan 0.000 0.435 53 G N 4.027 112.755 108.800 -0.120 0.000 2.179 53 G HA2 -0.151 3.809 3.960 0.000 0.000 0.257 53 G HA3 -0.151 3.809 3.960 0.000 0.000 0.257 53 G C 0.988 175.845 174.900 -0.071 0.000 1.010 53 G CA 0.488 45.542 45.100 -0.077 0.000 0.736 53 G HN 1.600 nan 8.290 nan 0.000 0.513 54 G N -1.956 106.794 108.800 -0.084 0.000 2.176 54 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 54 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 54 G C 0.040 174.902 174.900 -0.065 0.000 0.979 54 G CA 0.984 46.045 45.100 -0.065 0.000 0.641 54 G HN 0.967 nan 8.290 nan 0.000 0.530 55 E N -0.150 120.000 120.200 -0.083 0.000 2.207 55 E HA 0.565 4.915 4.350 0.000 0.000 0.270 55 E C 0.785 177.327 176.600 -0.097 0.000 0.927 55 E CA -0.900 55.457 56.400 -0.071 0.000 0.799 55 E CB 1.266 30.930 29.700 -0.060 0.000 1.172 55 E HN 0.269 nan 8.360 nan 0.000 0.404 56 L N 1.993 123.179 121.223 -0.062 0.000 2.499 56 L HA -0.015 4.325 4.340 0.000 0.000 0.273 56 L C 1.569 178.398 176.870 -0.068 0.000 1.195 56 L CA 0.010 54.818 54.840 -0.053 0.000 0.882 56 L CB 0.504 42.557 42.059 -0.009 0.000 1.133 56 L HN 0.704 nan 8.230 nan 0.000 0.483 57 A N 2.772 125.532 122.820 -0.101 0.000 1.948 57 A HA -0.227 4.093 4.320 0.000 0.000 0.220 57 A C 2.377 179.974 177.584 0.021 0.000 1.177 57 A CA 2.029 54.026 52.037 -0.065 0.000 0.636 57 A CB -0.593 18.443 19.000 0.061 0.000 0.815 57 A HN 0.934 nan 8.150 nan 0.000 0.449 58 S N 0.850 116.575 115.700 0.041 0.000 2.392 58 S HA -0.234 4.236 4.470 0.000 0.000 0.232 58 S C 1.466 176.076 174.600 0.016 0.000 1.041 58 S CA 1.658 59.879 58.200 0.036 0.000 1.026 58 S CB -0.414 62.804 63.200 0.030 0.000 0.845 58 S HN 0.764 nan 8.310 nan 0.000 0.465 59 K N 0.346 120.747 120.400 0.002 0.000 2.699 59 K HA 0.581 4.901 4.320 0.000 0.000 0.210 59 K C -0.385 176.209 176.600 -0.010 0.000 1.076 59 K CA -0.427 55.858 56.287 -0.003 0.000 1.109 59 K CB 0.449 32.945 32.500 -0.005 0.000 0.862 59 K HN 0.311 nan 8.250 nan 0.000 0.470 60 V N 0.000 119.908 119.914 -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 -0.016 0.000 1.235 60 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556