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_B 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 0.912 121.480 120.570 -0.003 0.000 2.439 2 I HA 0.681 4.851 4.170 -0.000 0.000 0.285 2 I C -0.233 175.880 176.117 -0.006 0.000 1.021 2 I CA -0.594 60.703 61.300 -0.006 0.000 1.091 2 I CB 1.921 39.918 38.000 -0.005 0.000 1.242 2 I HN 0.554 nan 8.210 nan 0.000 0.439 3 A N 5.976 128.789 122.820 -0.012 0.000 2.330 3 A HA 0.689 5.009 4.320 -0.000 0.000 0.327 3 A C -0.756 176.811 177.584 -0.028 0.000 1.155 3 A CA -0.503 51.527 52.037 -0.013 0.000 0.803 3 A CB 1.522 20.514 19.000 -0.013 0.000 1.208 3 A HN 0.715 nan 8.150 nan 0.000 0.477 4 Q N 2.239 122.022 119.800 -0.028 0.000 2.325 4 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 4 Q C -1.768 174.183 176.000 -0.082 0.000 1.020 4 Q CA -0.363 55.397 55.803 -0.073 0.000 0.785 4 Q CB 1.054 29.754 28.738 -0.063 0.000 1.259 4 Q HN 0.700 nan 8.270 nan 0.000 0.452 5 I N 3.575 124.063 120.570 -0.137 0.000 2.362 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 5 I C -0.848 175.148 176.117 -0.202 0.000 0.994 5 I CA -0.855 60.383 61.300 -0.104 0.000 1.158 5 I CB 1.410 39.370 38.000 -0.066 0.000 1.315 5 I HN 0.666 nan 8.210 nan 0.000 0.451 6 H N 6.760 125.782 119.070 -0.080 0.000 2.594 6 H HA 0.603 5.159 4.556 -0.000 0.000 0.304 6 H C -0.403 174.824 175.328 -0.169 0.000 1.068 6 H CA -0.335 55.640 56.048 -0.121 0.000 1.308 6 H CB 0.964 30.638 29.762 -0.147 0.000 1.409 6 H HN 0.482 nan 8.280 nan 0.000 0.460 7 I N 0.210 120.739 120.570 -0.069 0.000 2.730 7 I HA 0.392 4.562 4.170 -0.000 0.000 0.298 7 I C -0.865 175.192 176.117 -0.099 0.000 1.089 7 I CA -1.191 60.049 61.300 -0.100 0.000 1.041 7 I CB 2.004 39.965 38.000 -0.064 0.000 1.235 7 I HN 0.335 nan 8.210 nan 0.000 0.423 8 L N 3.680 124.841 121.223 -0.104 0.000 2.461 8 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 8 L C 0.887 177.743 176.870 -0.023 0.000 1.197 8 L CA 0.029 54.840 54.840 -0.049 0.000 0.836 8 L CB 0.708 42.767 42.059 0.001 0.000 1.105 8 L HN 0.815 nan 8.230 nan 0.000 0.477 9 E N 1.921 122.114 120.200 -0.010 0.000 2.422 9 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 9 E C 0.666 177.262 176.600 -0.006 0.000 1.108 9 E CA 0.198 56.592 56.400 -0.010 0.000 0.943 9 E CB 0.653 30.347 29.700 -0.011 0.000 0.961 9 E HN 0.799 nan 8.360 nan 0.000 0.443 10 G N 1.419 110.214 108.800 -0.008 0.000 2.421 10 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.188 10 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.188 10 G C 0.100 174.997 174.900 -0.005 0.000 1.001 10 G CA -0.276 44.821 45.100 -0.005 0.000 0.693 10 G HN 0.444 nan 8.290 nan 0.000 0.479 11 R N 1.707 122.202 120.500 -0.008 0.000 2.531 11 R HA 0.611 4.951 4.340 -0.000 0.000 0.273 11 R C 1.157 177.452 176.300 -0.009 0.000 1.070 11 R CA 0.583 56.678 56.100 -0.009 0.000 1.112 11 R CB 0.975 31.268 30.300 -0.012 0.000 1.049 11 R HN 0.480 nan 8.270 nan 0.000 0.508 12 S N 0.305 116.001 115.700 -0.008 0.000 2.614 12 S HA 0.068 4.537 4.470 -0.000 0.000 0.265 12 S C 0.319 174.914 174.600 -0.009 0.000 1.303 12 S CA -0.622 57.574 58.200 -0.007 0.000 1.000 12 S CB 0.951 64.147 63.200 -0.006 0.000 0.935 12 S HN 0.527 nan 8.310 nan 0.000 0.551 13 D N 0.731 121.126 120.400 -0.009 0.000 2.149 13 D HA -0.088 4.551 4.640 -0.000 0.000 0.198 13 D C 1.774 178.068 176.300 -0.010 0.000 0.990 13 D CA 1.509 55.503 54.000 -0.010 0.000 0.839 13 D CB -0.265 40.530 40.800 -0.009 0.000 0.948 13 D HN 0.843 nan 8.370 nan 0.000 0.460 14 E N 0.142 120.337 120.200 -0.008 0.000 2.051 14 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 14 E C 2.035 178.630 176.600 -0.008 0.000 0.991 14 E CA 0.887 57.282 56.400 -0.008 0.000 0.799 14 E CB 0.104 29.801 29.700 -0.006 0.000 0.748 14 E HN 0.286 nan 8.360 nan 0.000 0.449 15 Q N 0.044 119.839 119.800 -0.008 0.000 2.084 15 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 15 Q C 2.036 178.028 176.000 -0.012 0.000 0.978 15 Q CA 1.363 57.160 55.803 -0.009 0.000 0.844 15 Q CB 0.084 28.817 28.738 -0.008 0.000 0.898 15 Q HN 0.136 nan 8.270 nan 0.000 0.426 16 K N 0.274 120.665 120.400 -0.014 0.000 2.148 16 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 16 K C 1.829 178.419 176.600 -0.017 0.000 1.050 16 K CA 0.848 57.124 56.287 -0.018 0.000 0.942 16 K CB 0.045 32.533 32.500 -0.021 0.000 0.724 16 K HN 0.236 nan 8.250 nan 0.000 0.446 17 E N 0.154 120.346 120.200 -0.014 0.000 2.106 17 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 17 E C 1.724 178.317 176.600 -0.012 0.000 0.984 17 E CA 1.165 57.557 56.400 -0.013 0.000 0.806 17 E CB 0.203 29.897 29.700 -0.010 0.000 0.750 17 E HN 0.206 nan 8.360 nan 0.000 0.458 18 T N 1.497 116.045 114.554 -0.010 0.000 2.777 18 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 18 T C 1.821 176.515 174.700 -0.010 0.000 1.040 18 T CA 0.884 62.978 62.100 -0.009 0.000 1.141 18 T CB -0.242 68.621 68.868 -0.007 0.000 0.868 18 T HN 0.083 nan 8.240 nan 0.000 0.444 19 L N 1.195 122.411 121.223 -0.012 0.000 2.013 19 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 19 L C 2.165 179.026 176.870 -0.016 0.000 1.073 19 L CA 1.673 56.504 54.840 -0.014 0.000 0.753 19 L CB -0.639 41.409 42.059 -0.018 0.000 0.890 19 L HN 0.270 nan 8.230 nan 0.000 0.432 20 I N -0.745 119.815 120.570 -0.017 0.000 2.286 20 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 20 I C 2.757 178.866 176.117 -0.014 0.000 1.115 20 I CA 1.642 62.931 61.300 -0.018 0.000 1.392 20 I CB -0.330 37.659 38.000 -0.019 0.000 1.065 20 I HN 0.372 nan 8.210 nan 0.000 0.418 21 R N 0.982 121.475 120.500 -0.011 0.000 2.062 21 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 21 R C 2.216 178.511 176.300 -0.008 0.000 1.136 21 R CA 1.373 57.468 56.100 -0.009 0.000 0.948 21 R CB -0.124 30.172 30.300 -0.008 0.000 0.845 21 R HN 0.209 nan 8.270 nan 0.000 0.430 22 E N 0.397 120.593 120.200 -0.008 0.000 2.058 22 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 22 E C 2.131 178.728 176.600 -0.006 0.000 0.997 22 E CA 1.422 57.818 56.400 -0.006 0.000 0.801 22 E CB -0.302 29.395 29.700 -0.005 0.000 0.746 22 E HN 0.241 nan 8.360 nan 0.000 0.450 23 V N 1.421 121.330 119.914 -0.008 0.000 2.343 23 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 23 V C 2.414 178.504 176.094 -0.007 0.000 1.051 23 V CA 1.842 64.138 62.300 -0.008 0.000 1.036 23 V CB -0.454 31.362 31.823 -0.011 0.000 0.654 23 V HN 0.190 nan 8.190 nan 0.000 0.451 24 S N -0.758 114.936 115.700 -0.008 0.000 2.368 24 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 24 S C 1.962 176.559 174.600 -0.006 0.000 1.030 24 S CA 1.684 59.879 58.200 -0.008 0.000 0.999 24 S CB -0.216 62.979 63.200 -0.008 0.000 0.844 24 S HN 0.664 nan 8.310 nan 0.000 0.459 25 E N 1.013 121.210 120.200 -0.005 0.000 2.072 25 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 25 E C 2.246 178.844 176.600 -0.003 0.000 0.985 25 E CA 0.910 57.308 56.400 -0.004 0.000 0.801 25 E CB -0.248 29.450 29.700 -0.004 0.000 0.750 25 E HN 0.472 nan 8.360 nan 0.000 0.452 26 A N 0.586 123.404 122.820 -0.003 0.000 1.940 26 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 26 A C 2.135 179.718 177.584 -0.001 0.000 1.176 26 A CA 1.211 53.246 52.037 -0.002 0.000 0.631 26 A CB -0.569 18.430 19.000 -0.002 0.000 0.814 26 A HN 0.232 nan 8.150 nan 0.000 0.446 27 I N -0.971 119.597 120.570 -0.002 0.000 2.286 27 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 27 I C 2.861 178.977 176.117 -0.002 0.000 1.104 27 I CA 1.371 62.670 61.300 -0.002 0.000 1.397 27 I CB -0.266 37.732 38.000 -0.003 0.000 1.072 27 I HN 0.451 nan 8.210 nan 0.000 0.417 28 S N 1.135 116.834 115.700 -0.002 0.000 2.356 28 S HA -0.261 4.209 4.470 -0.000 0.000 0.223 28 S C 2.326 176.925 174.600 -0.001 0.000 1.032 28 S CA 1.621 59.819 58.200 -0.002 0.000 1.005 28 S CB -0.305 62.894 63.200 -0.003 0.000 0.867 28 S HN 0.357 nan 8.310 nan 0.000 0.449 29 R N 0.167 120.666 120.500 -0.001 0.000 2.075 29 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 29 R C 2.393 178.693 176.300 -0.000 0.000 1.126 29 R CA 1.707 57.806 56.100 -0.001 0.000 0.963 29 R CB -0.767 29.533 30.300 -0.001 0.000 0.858 29 R HN 0.424 nan 8.270 nan 0.000 0.435 30 S N 0.634 116.334 115.700 -0.000 0.000 2.382 30 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 30 S C 1.593 176.193 174.600 0.001 0.000 1.027 30 S CA 1.111 59.311 58.200 0.001 0.000 0.991 30 S CB 0.041 63.242 63.200 0.001 0.000 0.823 30 S HN 0.349 nan 8.310 nan 0.000 0.469 31 L N 0.534 121.757 121.223 0.000 0.000 2.693 31 L HA 0.268 4.608 4.340 -0.000 0.000 0.235 31 L C -0.371 176.499 176.870 0.000 0.000 1.127 31 L CA -0.084 54.756 54.840 0.000 0.000 0.914 31 L CB -0.033 42.026 42.059 0.000 0.000 1.193 31 L HN 0.033 nan 8.230 nan 0.000 0.502 32 D N 1.315 121.715 120.400 -0.000 0.000 2.699 32 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 32 D C 0.244 176.543 176.300 -0.001 0.000 1.136 32 D CA 1.011 55.011 54.000 -0.000 0.000 0.668 32 D CB -0.484 40.316 40.800 -0.000 0.000 1.060 32 D HN 0.412 nan 8.370 nan 0.000 0.429 33 A N 0.278 123.097 122.820 -0.001 0.000 2.340 33 A HA 0.699 5.019 4.320 -0.000 0.000 0.331 33 A C -2.386 175.197 177.584 -0.002 0.000 1.140 33 A CA -1.381 50.656 52.037 -0.001 0.000 0.801 33 A CB 1.245 20.244 19.000 -0.001 0.000 1.234 33 A HN -0.139 nan 8.150 nan 0.000 0.469 34 P HA 0.064 nan 4.420 nan 0.000 0.267 34 P C 0.920 178.219 177.300 -0.003 0.000 1.205 34 P CA -0.307 62.792 63.100 -0.002 0.000 0.765 34 P CB 0.498 32.196 31.700 -0.002 0.000 0.828 35 L N 4.568 125.789 121.223 -0.003 0.000 2.081 35 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 35 L C 2.000 178.868 176.870 -0.004 0.000 1.080 35 L CA 2.669 57.507 54.840 -0.004 0.000 0.754 35 L CB -1.658 40.398 42.059 -0.004 0.000 0.893 35 L HN 0.460 nan 8.230 nan 0.000 0.433 36 T N -4.020 110.532 114.554 -0.004 0.000 3.051 36 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 36 T C 1.793 176.491 174.700 -0.004 0.000 1.127 36 T CA 0.986 63.084 62.100 -0.004 0.000 1.107 36 T CB -0.773 68.093 68.868 -0.004 0.000 0.898 36 T HN 0.542 nan 8.240 nan 0.000 0.517 37 S N 0.316 116.014 115.700 -0.004 0.000 2.558 37 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 37 S C 0.535 175.132 174.600 -0.005 0.000 0.975 37 S CA -0.579 57.619 58.200 -0.004 0.000 0.912 37 S CB -0.413 62.786 63.200 -0.003 0.000 0.776 37 S HN 0.345 nan 8.310 nan 0.000 0.526 38 V N 2.334 122.244 119.914 -0.005 0.000 2.461 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 38 V C 0.217 176.306 176.094 -0.008 0.000 1.047 38 V CA -0.462 61.834 62.300 -0.006 0.000 0.955 38 V CB 0.654 32.473 31.823 -0.006 0.000 0.988 38 V HN 0.337 nan 8.190 nan 0.000 0.471 39 R N 3.108 123.602 120.500 -0.010 0.000 2.534 39 R HA 0.762 5.102 4.340 -0.000 0.000 0.301 39 R C -1.498 174.793 176.300 -0.016 0.000 0.961 39 R CA -0.514 55.578 56.100 -0.012 0.000 0.871 39 R CB 2.326 32.619 30.300 -0.011 0.000 1.170 39 R HN 0.565 nan 8.270 nan 0.000 0.446 40 V N 5.345 125.247 119.914 -0.020 0.000 2.540 40 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 40 V C -0.329 175.742 176.094 -0.037 0.000 1.035 40 V CA -0.690 61.593 62.300 -0.028 0.000 0.873 40 V CB 2.021 33.828 31.823 -0.026 0.000 0.992 40 V HN 0.632 nan 8.190 nan 0.000 0.428 41 I N 5.398 125.937 120.570 -0.051 0.000 2.436 41 I HA 0.512 4.682 4.170 -0.000 0.000 0.289 41 I C -0.669 175.388 176.117 -0.099 0.000 1.010 41 I CA -0.396 60.863 61.300 -0.067 0.000 1.098 41 I CB 1.966 39.924 38.000 -0.071 0.000 1.266 41 I HN 0.413 nan 8.210 nan 0.000 0.434 42 I N 5.303 125.816 120.570 -0.096 0.000 2.354 42 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 42 I C -0.335 175.697 176.117 -0.143 0.000 0.989 42 I CA -0.200 61.031 61.300 -0.116 0.000 1.188 42 I CB 1.755 39.710 38.000 -0.076 0.000 1.342 42 I HN 0.496 nan 8.210 nan 0.000 0.457 43 T N 5.442 119.860 114.554 -0.226 0.000 2.791 43 T HA 0.282 4.632 4.350 -0.000 0.000 0.288 43 T C -0.314 174.312 174.700 -0.124 0.000 0.999 43 T CA -0.642 61.330 62.100 -0.213 0.000 0.952 43 T CB 0.910 69.530 68.868 -0.414 0.000 0.938 43 T HN 0.468 nan 8.240 nan 0.000 0.444 44 E N 3.122 123.292 120.200 -0.050 0.000 2.301 44 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 44 E C -0.337 176.280 176.600 0.029 0.000 1.030 44 E CA -0.343 56.046 56.400 -0.019 0.000 0.852 44 E CB 0.963 30.654 29.700 -0.015 0.000 1.060 44 E HN 0.516 nan 8.360 nan 0.000 0.401 45 M N 1.917 121.532 119.600 0.025 0.000 2.364 45 M HA 0.431 4.911 4.480 -0.000 0.000 0.334 45 M C -0.265 176.064 176.300 0.049 0.000 1.107 45 M CA -0.820 54.526 55.300 0.076 0.000 0.988 45 M CB 1.908 34.539 32.600 0.051 0.000 1.673 45 M HN 0.447 nan 8.290 nan 0.000 0.441 46 A N 2.703 125.539 122.820 0.027 0.000 2.445 46 A HA 0.235 4.555 4.320 -0.000 0.000 0.242 46 A C 0.975 178.530 177.584 -0.047 0.000 1.075 46 A CA -0.381 51.592 52.037 -0.106 0.000 0.777 46 A CB 0.347 19.114 19.000 -0.389 0.000 1.013 46 A HN 0.982 nan 8.150 nan 0.000 0.493 47 K N 2.026 122.408 120.400 -0.031 0.000 2.211 47 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 47 K C 1.430 178.054 176.600 0.041 0.000 1.047 47 K CA 1.551 57.858 56.287 0.033 0.000 0.935 47 K CB -0.160 32.349 32.500 0.016 0.000 0.728 47 K HN 0.745 nan 8.250 nan 0.000 0.452 48 G N 0.039 108.814 108.800 -0.042 0.000 3.141 48 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 48 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 48 G C 0.538 175.538 174.900 0.166 0.000 1.170 48 G CA -0.136 44.970 45.100 0.010 0.000 0.769 48 G HN 0.450 nan 8.290 nan 0.000 0.546 49 H N -1.622 117.506 119.070 0.096 0.000 2.672 49 H HA 0.284 4.840 4.556 -0.000 0.000 0.277 49 H C -0.836 174.609 175.328 0.195 0.000 1.074 49 H CA -0.637 55.475 56.048 0.107 0.000 1.173 49 H CB 0.870 30.685 29.762 0.088 0.000 1.558 49 H HN 0.217 nan 8.280 nan 0.000 0.539 50 F N 1.601 121.617 119.950 0.111 0.000 2.477 50 F HA 0.552 5.079 4.527 0.000 0.000 0.335 50 F C -0.100 175.721 175.800 0.034 0.000 1.130 50 F CA -1.032 57.001 58.000 0.056 0.000 0.948 50 F CB 1.272 40.300 39.000 0.047 0.000 1.154 50 F HN -0.082 nan 8.300 nan 0.000 0.439 51 G N 6.351 114.916 108.800 -0.392 0.000 2.448 51 G HA2 0.678 4.638 3.960 -0.000 0.000 0.324 51 G HA3 0.678 4.638 3.960 -0.000 0.000 0.324 51 G C -1.560 172.980 174.900 -0.599 0.000 1.203 51 G CA -0.711 44.145 45.100 -0.405 0.000 0.954 51 G HN 0.611 nan 8.290 nan 0.000 0.480 52 I N 1.279 121.592 120.570 -0.429 0.000 2.500 52 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 52 I C 0.880 176.893 176.117 -0.174 0.000 1.063 52 I CA -0.350 60.756 61.300 -0.324 0.000 1.062 52 I CB 2.041 39.853 38.000 -0.312 0.000 1.223 52 I HN 0.906 nan 8.210 nan 0.000 0.435 53 G N 4.062 112.789 108.800 -0.122 0.000 2.179 53 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.257 53 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.257 53 G C 0.981 175.839 174.900 -0.071 0.000 1.010 53 G CA 0.494 45.547 45.100 -0.078 0.000 0.736 53 G HN 1.586 nan 8.290 nan 0.000 0.513 54 G N -1.969 106.780 108.800 -0.084 0.000 2.179 54 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 54 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 54 G C 0.014 174.875 174.900 -0.064 0.000 0.977 54 G CA 0.958 46.019 45.100 -0.064 0.000 0.641 54 G HN 0.971 nan 8.290 nan 0.000 0.533 55 E N -0.171 119.979 120.200 -0.084 0.000 2.227 55 E HA 0.549 4.899 4.350 -0.000 0.000 0.268 55 E C 0.769 177.310 176.600 -0.098 0.000 0.907 55 E CA -0.905 55.452 56.400 -0.072 0.000 0.786 55 E CB 1.310 30.973 29.700 -0.061 0.000 1.191 55 E HN 0.263 nan 8.360 nan 0.000 0.411 56 L N 2.082 123.267 121.223 -0.062 0.000 2.499 56 L HA -0.032 4.308 4.340 -0.000 0.000 0.273 56 L C 1.594 178.421 176.870 -0.072 0.000 1.195 56 L CA 0.033 54.841 54.840 -0.054 0.000 0.882 56 L CB 0.474 42.527 42.059 -0.010 0.000 1.133 56 L HN 0.713 nan 8.230 nan 0.000 0.483 57 A N 2.858 125.611 122.820 -0.112 0.000 1.948 57 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 57 A C 2.380 179.972 177.584 0.014 0.000 1.177 57 A CA 2.121 54.111 52.037 -0.078 0.000 0.636 57 A CB -0.595 18.422 19.000 0.029 0.000 0.815 57 A HN 0.937 nan 8.150 nan 0.000 0.449 58 S N 0.803 116.525 115.700 0.036 0.000 2.387 58 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 58 S C 1.452 176.061 174.600 0.014 0.000 1.035 58 S CA 1.613 59.834 58.200 0.034 0.000 1.014 58 S CB -0.405 62.812 63.200 0.029 0.000 0.836 58 S HN 0.768 nan 8.310 nan 0.000 0.466 59 K N 0.416 120.816 120.400 -0.000 0.000 2.832 59 K HA 0.591 4.911 4.320 -0.000 0.000 0.211 59 K C -0.440 176.152 176.600 -0.013 0.000 1.112 59 K CA -0.433 55.851 56.287 -0.005 0.000 1.108 59 K CB 0.439 32.935 32.500 -0.007 0.000 0.899 59 K HN 0.308 nan 8.250 nan 0.000 0.464 60 V N 0.000 119.906 119.914 -0.014 0.000 2.409 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 60 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 60 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556