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_C 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 -0.001 0.000 0.726 2 I N 0.876 121.444 120.570 -0.003 0.000 2.439 2 I HA 0.681 4.851 4.170 -0.000 0.000 0.285 2 I C -0.289 175.825 176.117 -0.006 0.000 1.021 2 I CA -0.560 60.736 61.300 -0.006 0.000 1.091 2 I CB 1.934 39.931 38.000 -0.005 0.000 1.242 2 I HN 0.564 nan 8.210 nan 0.000 0.439 3 A N 5.967 128.780 122.820 -0.012 0.000 2.330 3 A HA 0.705 5.025 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 -0.506 51.523 52.037 -0.013 0.000 0.803 3 A CB 1.565 20.558 19.000 -0.012 0.000 1.208 3 A HN 0.708 nan 8.150 nan 0.000 0.477 4 Q N 2.144 121.928 119.800 -0.028 0.000 2.325 4 Q HA 0.664 5.003 4.340 -0.000 0.000 0.270 4 Q C -1.787 174.165 176.000 -0.081 0.000 1.020 4 Q CA -0.377 55.382 55.803 -0.073 0.000 0.785 4 Q CB 1.092 29.792 28.738 -0.062 0.000 1.259 4 Q HN 0.696 nan 8.270 nan 0.000 0.452 5 I N 3.547 124.034 120.570 -0.139 0.000 2.362 5 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 5 I C -0.862 175.132 176.117 -0.206 0.000 0.994 5 I CA -0.831 60.406 61.300 -0.105 0.000 1.158 5 I CB 1.434 39.394 38.000 -0.067 0.000 1.315 5 I HN 0.668 nan 8.210 nan 0.000 0.451 6 H N 6.758 125.780 119.070 -0.080 0.000 2.594 6 H HA 0.613 5.169 4.556 -0.000 0.000 0.304 6 H C -0.426 174.799 175.328 -0.173 0.000 1.068 6 H CA -0.344 55.630 56.048 -0.122 0.000 1.308 6 H CB 0.987 30.662 29.762 -0.145 0.000 1.409 6 H HN 0.483 nan 8.280 nan 0.000 0.460 7 I N 0.232 120.758 120.570 -0.072 0.000 2.730 7 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 7 I C -0.905 175.150 176.117 -0.105 0.000 1.089 7 I CA -1.179 60.058 61.300 -0.105 0.000 1.041 7 I CB 2.014 39.973 38.000 -0.068 0.000 1.235 7 I HN 0.340 nan 8.210 nan 0.000 0.423 8 L N 3.738 124.894 121.223 -0.111 0.000 2.456 8 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 8 L C 0.851 177.704 176.870 -0.028 0.000 1.189 8 L CA 0.026 54.832 54.840 -0.056 0.000 0.846 8 L CB 0.760 42.815 42.059 -0.007 0.000 1.111 8 L HN 0.821 nan 8.230 nan 0.000 0.475 9 E N 2.064 122.254 120.200 -0.016 0.000 2.418 9 E HA 0.275 4.625 4.350 -0.000 0.000 0.261 9 E C 0.646 177.240 176.600 -0.010 0.000 1.070 9 E CA 0.221 56.612 56.400 -0.015 0.000 0.931 9 E CB 0.695 30.386 29.700 -0.016 0.000 0.954 9 E HN 0.801 nan 8.360 nan 0.000 0.439 10 G N 1.695 110.489 108.800 -0.010 0.000 2.421 10 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.188 10 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.188 10 G C 0.085 174.981 174.900 -0.007 0.000 1.001 10 G CA -0.333 44.763 45.100 -0.007 0.000 0.693 10 G HN 0.444 nan 8.290 nan 0.000 0.479 11 R N 1.744 122.238 120.500 -0.010 0.000 2.531 11 R HA 0.619 4.959 4.340 -0.000 0.000 0.273 11 R C 1.163 177.457 176.300 -0.010 0.000 1.070 11 R CA 0.567 56.661 56.100 -0.010 0.000 1.112 11 R CB 1.006 31.298 30.300 -0.013 0.000 1.049 11 R HN 0.476 nan 8.270 nan 0.000 0.508 12 S N 0.248 115.942 115.700 -0.009 0.000 2.600 12 S HA 0.064 4.534 4.470 -0.000 0.000 0.265 12 S C 0.329 174.923 174.600 -0.010 0.000 1.325 12 S CA -0.583 57.612 58.200 -0.008 0.000 1.002 12 S CB 0.874 64.070 63.200 -0.006 0.000 0.921 12 S HN 0.527 nan 8.310 nan 0.000 0.554 13 D N 0.621 121.016 120.400 -0.009 0.000 2.144 13 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 13 D C 1.803 178.097 176.300 -0.010 0.000 0.984 13 D CA 1.522 55.516 54.000 -0.011 0.000 0.834 13 D CB -0.261 40.533 40.800 -0.009 0.000 0.955 13 D HN 0.828 nan 8.370 nan 0.000 0.465 14 E N 0.155 120.350 120.200 -0.009 0.000 2.031 14 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 14 E C 2.055 178.649 176.600 -0.009 0.000 0.994 14 E CA 0.851 57.246 56.400 -0.008 0.000 0.800 14 E CB 0.097 29.794 29.700 -0.006 0.000 0.752 14 E HN 0.267 nan 8.360 nan 0.000 0.447 15 Q N 0.133 119.928 119.800 -0.009 0.000 2.096 15 Q HA -0.194 4.145 4.340 -0.000 0.000 0.204 15 Q C 2.063 178.056 176.000 -0.013 0.000 0.982 15 Q CA 1.504 57.301 55.803 -0.010 0.000 0.850 15 Q CB 0.044 28.776 28.738 -0.009 0.000 0.901 15 Q HN 0.147 nan 8.270 nan 0.000 0.422 16 K N 0.292 120.683 120.400 -0.015 0.000 2.148 16 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 16 K C 1.873 178.462 176.600 -0.018 0.000 1.050 16 K CA 0.903 57.179 56.287 -0.019 0.000 0.942 16 K CB 0.014 32.501 32.500 -0.022 0.000 0.724 16 K HN 0.243 nan 8.250 nan 0.000 0.446 17 E N 0.200 120.392 120.200 -0.014 0.000 2.072 17 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 17 E C 1.794 178.387 176.600 -0.012 0.000 0.985 17 E CA 1.274 57.666 56.400 -0.013 0.000 0.801 17 E CB 0.163 29.857 29.700 -0.011 0.000 0.750 17 E HN 0.222 nan 8.360 nan 0.000 0.452 18 T N 1.553 116.100 114.554 -0.011 0.000 2.708 18 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 18 T C 1.830 176.524 174.700 -0.011 0.000 1.037 18 T CA 0.943 63.038 62.100 -0.009 0.000 1.146 18 T CB -0.268 68.595 68.868 -0.008 0.000 0.865 18 T HN 0.079 nan 8.240 nan 0.000 0.435 19 L N 1.154 122.369 121.223 -0.013 0.000 2.013 19 L HA -0.048 4.291 4.340 -0.000 0.000 0.212 19 L C 2.187 179.048 176.870 -0.016 0.000 1.073 19 L CA 1.663 56.494 54.840 -0.015 0.000 0.753 19 L CB -0.639 41.409 42.059 -0.019 0.000 0.890 19 L HN 0.271 nan 8.230 nan 0.000 0.432 20 I N -0.779 119.781 120.570 -0.018 0.000 2.264 20 I HA -0.312 3.857 4.170 -0.000 0.000 0.248 20 I C 2.749 178.857 176.117 -0.014 0.000 1.111 20 I CA 1.616 62.905 61.300 -0.018 0.000 1.382 20 I CB -0.319 37.669 38.000 -0.019 0.000 1.060 20 I HN 0.374 nan 8.210 nan 0.000 0.418 21 R N 0.965 121.458 120.500 -0.012 0.000 2.057 21 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 21 R C 2.219 178.514 176.300 -0.008 0.000 1.136 21 R CA 1.340 57.435 56.100 -0.009 0.000 0.952 21 R CB -0.119 30.177 30.300 -0.008 0.000 0.848 21 R HN 0.199 nan 8.270 nan 0.000 0.430 22 E N 0.391 120.586 120.200 -0.008 0.000 2.085 22 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 22 E C 2.120 178.716 176.600 -0.006 0.000 0.994 22 E CA 1.421 57.818 56.400 -0.006 0.000 0.801 22 E CB -0.267 29.430 29.700 -0.006 0.000 0.743 22 E HN 0.245 nan 8.360 nan 0.000 0.453 23 V N 1.378 121.287 119.914 -0.008 0.000 2.343 23 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 23 V C 2.405 178.495 176.094 -0.007 0.000 1.051 23 V CA 1.788 64.084 62.300 -0.008 0.000 1.036 23 V CB -0.445 31.371 31.823 -0.011 0.000 0.654 23 V HN 0.187 nan 8.190 nan 0.000 0.451 24 S N -0.624 115.071 115.700 -0.009 0.000 2.368 24 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 24 S C 1.968 176.565 174.600 -0.006 0.000 1.030 24 S CA 1.726 59.922 58.200 -0.008 0.000 0.999 24 S CB -0.242 62.952 63.200 -0.009 0.000 0.844 24 S HN 0.661 nan 8.310 nan 0.000 0.459 25 E N 0.956 121.153 120.200 -0.005 0.000 2.106 25 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 25 E C 2.209 178.807 176.600 -0.003 0.000 0.984 25 E CA 0.900 57.298 56.400 -0.004 0.000 0.806 25 E CB -0.226 29.471 29.700 -0.004 0.000 0.750 25 E HN 0.487 nan 8.360 nan 0.000 0.458 26 A N 0.486 123.304 122.820 -0.003 0.000 1.933 26 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 26 A C 2.111 179.694 177.584 -0.001 0.000 1.175 26 A CA 1.071 53.106 52.037 -0.002 0.000 0.628 26 A CB -0.480 18.519 19.000 -0.002 0.000 0.814 26 A HN 0.215 nan 8.150 nan 0.000 0.444 27 I N -0.961 119.608 120.570 -0.002 0.000 2.233 27 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 27 I C 2.858 178.974 176.117 -0.002 0.000 1.093 27 I CA 1.383 62.682 61.300 -0.002 0.000 1.380 27 I CB -0.259 37.739 38.000 -0.003 0.000 1.067 27 I HN 0.441 nan 8.210 nan 0.000 0.413 28 S N 1.092 116.791 115.700 -0.002 0.000 2.356 28 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 28 S C 2.319 176.918 174.600 -0.001 0.000 1.032 28 S CA 1.585 59.784 58.200 -0.002 0.000 1.005 28 S CB -0.301 62.898 63.200 -0.003 0.000 0.867 28 S HN 0.349 nan 8.310 nan 0.000 0.449 29 R N 0.180 120.680 120.500 -0.001 0.000 2.075 29 R HA 0.005 4.344 4.340 -0.000 0.000 0.232 29 R C 2.385 178.685 176.300 -0.000 0.000 1.126 29 R CA 1.711 57.810 56.100 -0.001 0.000 0.963 29 R CB -0.747 29.552 30.300 -0.001 0.000 0.858 29 R HN 0.423 nan 8.270 nan 0.000 0.435 30 S N 0.637 116.337 115.700 0.000 0.000 2.382 30 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 30 S C 1.583 176.183 174.600 0.001 0.000 1.027 30 S CA 1.096 59.297 58.200 0.001 0.000 0.991 30 S CB 0.042 63.243 63.200 0.001 0.000 0.823 30 S HN 0.346 nan 8.310 nan 0.000 0.469 31 L N 0.519 121.743 121.223 0.000 0.000 2.693 31 L HA 0.273 4.613 4.340 -0.000 0.000 0.235 31 L C -0.362 176.508 176.870 0.000 0.000 1.127 31 L CA -0.084 54.756 54.840 0.001 0.000 0.914 31 L CB -0.028 42.031 42.059 0.001 0.000 1.193 31 L HN 0.027 nan 8.230 nan 0.000 0.502 32 D N 1.276 121.676 120.400 -0.000 0.000 2.699 32 D HA -0.153 4.487 4.640 -0.000 0.000 0.239 32 D C 0.246 176.546 176.300 -0.000 0.000 1.136 32 D CA 1.010 55.010 54.000 -0.000 0.000 0.668 32 D CB -0.482 40.318 40.800 -0.000 0.000 1.060 32 D HN 0.415 nan 8.370 nan 0.000 0.429 33 A N 0.248 123.067 122.820 -0.001 0.000 2.340 33 A HA 0.708 5.027 4.320 -0.000 0.000 0.331 33 A C -2.396 175.188 177.584 -0.002 0.000 1.140 33 A CA -1.367 50.669 52.037 -0.001 0.000 0.801 33 A CB 1.240 20.239 19.000 -0.001 0.000 1.234 33 A HN -0.136 nan 8.150 nan 0.000 0.469 34 P HA 0.080 nan 4.420 nan 0.000 0.267 34 P C 0.906 178.204 177.300 -0.003 0.000 1.205 34 P CA -0.328 62.771 63.100 -0.002 0.000 0.765 34 P CB 0.508 32.206 31.700 -0.002 0.000 0.828 35 L N 4.493 125.714 121.223 -0.003 0.000 2.081 35 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 35 L C 1.987 178.854 176.870 -0.004 0.000 1.080 35 L CA 2.674 57.512 54.840 -0.004 0.000 0.754 35 L CB -1.658 40.399 42.059 -0.004 0.000 0.893 35 L HN 0.462 nan 8.230 nan 0.000 0.433 36 T N -3.984 110.567 114.554 -0.004 0.000 3.051 36 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 36 T C 1.747 176.445 174.700 -0.004 0.000 1.127 36 T CA 0.964 63.061 62.100 -0.004 0.000 1.107 36 T CB -0.775 68.091 68.868 -0.004 0.000 0.898 36 T HN 0.547 nan 8.240 nan 0.000 0.517 37 S N 0.219 115.917 115.700 -0.004 0.000 2.548 37 S HA 0.245 4.715 4.470 -0.000 0.000 0.215 37 S C 0.494 175.092 174.600 -0.004 0.000 0.976 37 S CA -0.605 57.593 58.200 -0.004 0.000 0.908 37 S CB -0.343 62.855 63.200 -0.003 0.000 0.781 37 S HN 0.338 nan 8.310 nan 0.000 0.519 38 V N 2.321 122.232 119.914 -0.005 0.000 2.406 38 V HA 0.485 4.605 4.120 -0.000 0.000 0.272 38 V C 0.180 176.269 176.094 -0.008 0.000 1.043 38 V CA -0.492 61.804 62.300 -0.006 0.000 0.915 38 V CB 0.685 32.505 31.823 -0.006 0.000 0.988 38 V HN 0.329 nan 8.190 nan 0.000 0.466 39 R N 3.129 123.623 120.500 -0.010 0.000 2.480 39 R HA 0.752 5.092 4.340 -0.000 0.000 0.306 39 R C -1.441 174.850 176.300 -0.016 0.000 0.958 39 R CA -0.491 55.602 56.100 -0.012 0.000 0.861 39 R CB 2.285 32.578 30.300 -0.011 0.000 1.171 39 R HN 0.571 nan 8.270 nan 0.000 0.445 40 V N 5.371 125.273 119.914 -0.020 0.000 2.495 40 V HA 0.518 4.637 4.120 -0.000 0.000 0.298 40 V C -0.261 175.811 176.094 -0.037 0.000 1.031 40 V CA -0.698 61.585 62.300 -0.028 0.000 0.871 40 V CB 2.008 33.815 31.823 -0.026 0.000 0.988 40 V HN 0.636 nan 8.190 nan 0.000 0.432 41 I N 5.338 125.878 120.570 -0.051 0.000 2.436 41 I HA 0.504 4.673 4.170 -0.000 0.000 0.289 41 I C -0.659 175.398 176.117 -0.100 0.000 1.010 41 I CA -0.365 60.894 61.300 -0.068 0.000 1.098 41 I CB 1.920 39.877 38.000 -0.072 0.000 1.266 41 I HN 0.414 nan 8.210 nan 0.000 0.434 42 I N 5.331 125.843 120.570 -0.096 0.000 2.354 42 I HA 0.339 4.508 4.170 -0.000 0.000 0.292 42 I C -0.316 175.714 176.117 -0.144 0.000 0.989 42 I CA -0.189 61.041 61.300 -0.117 0.000 1.188 42 I CB 1.782 39.736 38.000 -0.076 0.000 1.342 42 I HN 0.493 nan 8.210 nan 0.000 0.457 43 T N 5.374 119.793 114.554 -0.225 0.000 2.815 43 T HA 0.285 4.634 4.350 -0.000 0.000 0.289 43 T C -0.375 174.252 174.700 -0.122 0.000 1.000 43 T CA -0.654 61.320 62.100 -0.211 0.000 0.958 43 T CB 0.954 69.575 68.868 -0.411 0.000 0.944 43 T HN 0.469 nan 8.240 nan 0.000 0.442 44 E N 3.087 123.257 120.200 -0.050 0.000 2.301 44 E HA 0.437 4.786 4.350 -0.000 0.000 0.275 44 E C -0.365 176.251 176.600 0.025 0.000 1.030 44 E CA -0.387 56.001 56.400 -0.021 0.000 0.852 44 E CB 1.020 30.709 29.700 -0.018 0.000 1.060 44 E HN 0.510 nan 8.360 nan 0.000 0.401 45 M N 1.906 121.519 119.600 0.021 0.000 2.311 45 M HA 0.429 4.909 4.480 -0.000 0.000 0.325 45 M C -0.300 176.023 176.300 0.038 0.000 1.061 45 M CA -0.835 54.507 55.300 0.070 0.000 0.957 45 M CB 1.936 34.564 32.600 0.046 0.000 1.646 45 M HN 0.455 nan 8.290 nan 0.000 0.434 46 A N 2.756 125.577 122.820 0.003 0.000 2.445 46 A HA 0.221 4.541 4.320 -0.000 0.000 0.242 46 A C 0.977 178.523 177.584 -0.062 0.000 1.075 46 A CA -0.341 51.616 52.037 -0.134 0.000 0.777 46 A CB 0.329 19.060 19.000 -0.449 0.000 1.013 46 A HN 0.978 nan 8.150 nan 0.000 0.493 47 K N 2.017 122.395 120.400 -0.037 0.000 2.281 47 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 47 K C 1.348 177.975 176.600 0.044 0.000 1.046 47 K CA 1.501 57.807 56.287 0.032 0.000 0.938 47 K CB -0.138 32.372 32.500 0.017 0.000 0.737 47 K HN 0.736 nan 8.250 nan 0.000 0.458 48 G N 0.001 108.781 108.800 -0.034 0.000 3.189 48 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.225 48 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.225 48 G C 0.476 175.496 174.900 0.200 0.000 1.159 48 G CA -0.222 44.897 45.100 0.031 0.000 0.763 48 G HN 0.439 nan 8.290 nan 0.000 0.549 49 H N -1.498 117.630 119.070 0.096 0.000 2.784 49 H HA 0.287 4.843 4.556 -0.001 0.000 0.273 49 H C -0.888 174.558 175.328 0.197 0.000 1.112 49 H CA -0.610 55.503 56.048 0.109 0.000 1.162 49 H CB 0.922 30.737 29.762 0.088 0.000 1.586 49 H HN 0.213 nan 8.280 nan 0.000 0.548 50 F N 1.621 121.638 119.950 0.112 0.000 2.499 50 F HA 0.554 5.081 4.527 0.000 0.000 0.333 50 F C -0.137 175.683 175.800 0.034 0.000 1.138 50 F CA -1.005 57.029 58.000 0.056 0.000 0.945 50 F CB 1.320 40.348 39.000 0.047 0.000 1.181 50 F HN -0.072 nan 8.300 nan 0.000 0.435 51 G N 6.220 114.786 108.800 -0.389 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 -1.573 172.973 174.900 -0.590 0.000 1.203 51 G CA -0.720 44.142 45.100 -0.395 0.000 0.954 51 G HN 0.604 nan 8.290 nan 0.000 0.480 52 I N 1.243 121.563 120.570 -0.417 0.000 2.500 52 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 52 I C 0.880 176.895 176.117 -0.170 0.000 1.063 52 I CA -0.318 60.791 61.300 -0.318 0.000 1.062 52 I CB 2.026 39.842 38.000 -0.307 0.000 1.223 52 I HN 0.915 nan 8.210 nan 0.000 0.435 53 G N 4.049 112.776 108.800 -0.121 0.000 2.179 53 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.257 53 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.257 53 G C 0.983 175.840 174.900 -0.071 0.000 1.010 53 G CA 0.480 45.533 45.100 -0.078 0.000 0.736 53 G HN 1.582 nan 8.290 nan 0.000 0.513 54 G N -1.976 106.774 108.800 -0.084 0.000 2.176 54 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.253 54 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.253 54 G C 0.015 174.877 174.900 -0.063 0.000 0.979 54 G CA 0.956 46.018 45.100 -0.064 0.000 0.641 54 G HN 0.960 nan 8.290 nan 0.000 0.530 55 E N -0.170 119.981 120.200 -0.082 0.000 2.207 55 E HA 0.564 4.914 4.350 -0.000 0.000 0.270 55 E C 0.787 177.331 176.600 -0.094 0.000 0.927 55 E CA -0.907 55.451 56.400 -0.070 0.000 0.799 55 E CB 1.264 30.929 29.700 -0.059 0.000 1.172 55 E HN 0.264 nan 8.360 nan 0.000 0.404 56 L N 2.036 123.224 121.223 -0.058 0.000 2.499 56 L HA -0.023 4.316 4.340 -0.000 0.000 0.273 56 L C 1.571 178.402 176.870 -0.065 0.000 1.195 56 L CA 0.025 54.836 54.840 -0.048 0.000 0.882 56 L CB 0.488 42.543 42.059 -0.006 0.000 1.133 56 L HN 0.706 nan 8.230 nan 0.000 0.483 57 A N 2.837 125.598 122.820 -0.098 0.000 1.948 57 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 57 A C 2.379 179.974 177.584 0.018 0.000 1.177 57 A CA 2.049 54.044 52.037 -0.069 0.000 0.636 57 A CB -0.607 18.420 19.000 0.045 0.000 0.815 57 A HN 0.935 nan 8.150 nan 0.000 0.449 58 S N 0.864 116.588 115.700 0.041 0.000 2.392 58 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 58 S C 1.460 176.069 174.600 0.016 0.000 1.041 58 S CA 1.681 59.903 58.200 0.036 0.000 1.026 58 S CB -0.428 62.791 63.200 0.031 0.000 0.845 58 S HN 0.767 nan 8.310 nan 0.000 0.465 59 K N 0.315 120.716 120.400 0.002 0.000 2.699 59 K HA 0.588 4.908 4.320 -0.000 0.000 0.210 59 K C -0.385 176.208 176.600 -0.011 0.000 1.076 59 K CA -0.432 55.853 56.287 -0.003 0.000 1.109 59 K CB 0.455 32.952 32.500 -0.005 0.000 0.862 59 K HN 0.311 nan 8.250 nan 0.000 0.470 60 V N 0.000 119.907 119.914 -0.012 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