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 2axy_1_B DATA FIRST_RESID 12 DATA SEQUENCE VTLTIRLLXH GKEVGSIIGK KGESVKKXRE ESGARINISE GNCPERIITL DATA SEQUENCE AGPTNAIFKA FAXIIDKLEE D 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 12 V HA 0.000 nan 4.120 nan 0.000 0.000 12 V C 0.000 176.095 176.094 0.002 0.000 0.000 12 V CA 0.000 62.300 62.300 -0.001 0.000 0.000 12 V CB 0.000 31.821 31.823 -0.003 0.000 0.000 13 T N 4.663 119.218 114.554 0.003 0.000 2.829 13 T HA 0.826 5.176 4.350 -0.000 0.000 0.282 13 T C -0.853 173.850 174.700 0.004 0.000 0.990 13 T CA -0.683 61.421 62.100 0.006 0.000 1.028 13 T CB 1.451 70.323 68.868 0.006 0.000 0.951 13 T HN 0.488 nan 8.240 nan 0.000 0.460 14 L N 2.055 123.282 121.223 0.006 0.000 2.303 14 L HA 0.685 5.025 4.340 -0.000 0.000 0.266 14 L C 0.216 177.090 176.870 0.006 0.000 1.011 14 L CA -0.701 54.142 54.840 0.004 0.000 0.818 14 L CB 2.041 44.100 42.059 0.001 0.000 1.326 14 L HN 0.852 nan 8.230 nan 0.000 0.435 15 T N 2.756 117.312 114.554 0.003 0.000 2.840 15 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 15 T C -0.342 174.358 174.700 0.002 0.000 0.991 15 T CA -0.311 61.792 62.100 0.005 0.000 0.964 15 T CB 1.486 70.356 68.868 0.004 0.000 0.954 15 T HN 0.143 nan 8.240 nan 0.000 0.438 16 I N 3.143 123.716 120.570 0.004 0.000 2.474 16 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 16 I C 0.173 176.296 176.117 0.011 0.000 1.005 16 I CA -0.895 60.405 61.300 -0.000 0.000 1.113 16 I CB 2.094 40.088 38.000 -0.011 0.000 1.289 16 I HN 0.473 nan 8.210 nan 0.000 0.436 17 R N 5.990 126.495 120.500 0.008 0.000 2.393 17 R HA 0.679 5.019 4.340 -0.000 0.000 0.315 17 R C -1.049 175.262 176.300 0.017 0.000 0.952 17 R CA -0.701 55.406 56.100 0.012 0.000 0.842 17 R CB 2.090 32.393 30.300 0.005 0.000 1.163 17 R HN 0.452 nan 8.270 nan 0.000 0.450 18 L N 4.331 125.570 121.223 0.028 0.000 2.322 18 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 18 L C 0.014 176.882 176.870 -0.004 0.000 1.036 18 L CA -0.742 54.116 54.840 0.030 0.000 0.807 18 L CB 0.905 42.999 42.059 0.058 0.000 1.226 18 L HN 0.375 nan 8.230 nan 0.000 0.433 22 G N 1.001 109.881 108.800 0.133 0.000 2.469 22 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 22 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 22 G C 1.651 176.579 174.900 0.046 0.000 1.150 22 G CA 0.992 46.129 45.100 0.062 0.000 0.763 22 G HN 0.394 nan 8.290 nan 0.000 0.561 23 K N 0.582 121.013 120.400 0.052 0.000 2.020 23 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 23 K C 2.472 179.088 176.600 0.026 0.000 1.050 23 K CA 1.814 58.119 56.287 0.030 0.000 0.929 23 K CB -0.247 32.266 32.500 0.021 0.000 0.714 23 K HN 0.227 nan 8.250 nan 0.000 0.443 24 E N 0.204 120.430 120.200 0.042 0.000 2.110 24 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 24 E C 2.005 178.605 176.600 -0.001 0.000 0.988 24 E CA 0.787 57.196 56.400 0.016 0.000 0.804 24 E CB -0.227 29.482 29.700 0.014 0.000 0.745 24 E HN 0.049 nan 8.360 nan 0.000 0.458 25 V N 0.483 120.401 119.914 0.007 0.000 2.332 25 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 25 V C 2.245 178.337 176.094 -0.004 0.000 1.055 25 V CA 2.007 64.306 62.300 -0.002 0.000 1.038 25 V CB -1.146 30.679 31.823 0.004 0.000 0.651 25 V HN 0.438 nan 8.190 nan 0.000 0.450 26 G N -1.118 107.683 108.800 0.001 0.000 2.469 26 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 26 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 26 G C 1.933 176.829 174.900 -0.008 0.000 1.150 26 G CA 1.388 46.487 45.100 -0.002 0.000 0.763 26 G HN 0.509 nan 8.290 nan 0.000 0.561 27 S N -0.084 115.610 115.700 -0.010 0.000 2.383 27 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 27 S C 2.407 176.993 174.600 -0.023 0.000 1.026 27 S CA 0.886 59.076 58.200 -0.017 0.000 0.981 27 S CB -0.227 62.961 63.200 -0.019 0.000 0.818 27 S HN 0.363 nan 8.310 nan 0.000 0.472 28 I N 1.116 121.670 120.570 -0.026 0.000 2.252 28 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 28 I C 2.093 178.196 176.117 -0.023 0.000 1.102 28 I CA 1.060 62.340 61.300 -0.033 0.000 1.385 28 I CB -0.296 37.681 38.000 -0.038 0.000 1.064 28 I HN 0.317 nan 8.210 nan 0.000 0.414 29 I N 0.244 120.804 120.570 -0.016 0.000 2.133 29 I HA -0.062 4.108 4.170 -0.000 0.000 0.238 29 I C 1.321 177.431 176.117 -0.011 0.000 1.074 29 I CA 0.991 62.284 61.300 -0.012 0.000 1.342 29 I CB -0.963 37.032 38.000 -0.008 0.000 1.053 29 I HN 0.421 nan 8.210 nan 0.000 0.404 30 G N 1.200 109.993 108.800 -0.011 0.000 2.781 30 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.683 30 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.683 30 G C -0.520 174.375 174.900 -0.008 0.000 1.390 30 G CA -0.905 44.188 45.100 -0.010 0.000 0.850 30 G HN 0.109 nan 8.290 nan 0.000 0.557 31 K N 0.877 121.273 120.400 -0.007 0.000 2.472 31 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 31 K C 1.057 177.654 176.600 -0.005 0.000 1.028 31 K CA 0.552 56.836 56.287 -0.005 0.000 1.045 31 K CB 0.486 32.983 32.500 -0.005 0.000 0.902 31 K HN 0.744 nan 8.250 nan 0.000 0.478 32 K N 1.100 121.498 120.400 -0.004 0.000 3.130 32 K HA -0.242 4.078 4.320 -0.000 0.000 0.282 32 K C 0.690 177.288 176.600 -0.004 0.000 1.145 32 K CA 1.013 57.298 56.287 -0.003 0.000 0.831 32 K CB -1.809 30.689 32.500 -0.003 0.000 1.226 32 K HN 1.113 nan 8.250 nan 0.000 0.478 33 G N -0.598 108.199 108.800 -0.004 0.000 2.166 33 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 33 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 33 G C 0.812 175.709 174.900 -0.006 0.000 0.986 33 G CA 0.821 45.918 45.100 -0.005 0.000 0.683 33 G HN 0.565 nan 8.290 nan 0.000 0.527 34 E N 0.039 120.235 120.200 -0.006 0.000 2.118 34 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 34 E C 2.613 179.208 176.600 -0.008 0.000 0.992 34 E CA 1.455 57.852 56.400 -0.006 0.000 0.804 34 E CB -0.167 29.530 29.700 -0.006 0.000 0.741 34 E HN 0.529 nan 8.360 nan 0.000 0.458 35 S N 0.110 115.804 115.700 -0.011 0.000 2.345 35 S HA -0.115 4.355 4.470 -0.000 0.000 0.219 35 S C 2.127 176.718 174.600 -0.015 0.000 1.031 35 S CA 1.047 59.238 58.200 -0.015 0.000 0.984 35 S CB -0.188 63.000 63.200 -0.019 0.000 0.874 35 S HN 0.212 nan 8.310 nan 0.000 0.451 36 V N 1.813 121.719 119.914 -0.013 0.000 2.490 36 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 36 V C 2.414 178.504 176.094 -0.007 0.000 1.061 36 V CA 2.551 64.844 62.300 -0.012 0.000 1.064 36 V CB -0.717 31.100 31.823 -0.010 0.000 0.670 36 V HN 0.639 nan 8.190 nan 0.000 0.461 37 K N 0.619 121.015 120.400 -0.006 0.000 2.020 37 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 37 K C 1.539 178.137 176.600 -0.003 0.000 1.050 37 K CA 1.612 57.898 56.287 -0.003 0.000 0.929 37 K CB -0.257 32.241 32.500 -0.003 0.000 0.714 37 K HN 0.528 nan 8.250 nan 0.000 0.443 41 E N 1.819 122.022 120.200 0.005 0.000 2.072 41 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 41 E C 1.303 177.908 176.600 0.009 0.000 0.985 41 E CA 1.713 58.116 56.400 0.006 0.000 0.801 41 E CB 0.160 29.863 29.700 0.004 0.000 0.750 41 E HN 0.450 nan 8.360 nan 0.000 0.452 42 E N 0.331 120.536 120.200 0.010 0.000 2.431 42 E HA -0.007 4.343 4.350 -0.000 0.000 0.200 42 E C 1.936 178.548 176.600 0.020 0.000 0.995 42 E CA 0.693 57.101 56.400 0.013 0.000 0.915 42 E CB 0.194 29.901 29.700 0.011 0.000 0.930 42 E HN 0.081 nan 8.360 nan 0.000 0.496 43 S N 0.844 116.557 115.700 0.020 0.000 2.406 43 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 43 S C 1.960 176.581 174.600 0.035 0.000 1.020 43 S CA 0.806 59.024 58.200 0.031 0.000 0.965 43 S CB -0.363 62.853 63.200 0.027 0.000 0.798 43 S HN 0.547 nan 8.310 nan 0.000 0.488 44 G N 0.979 109.795 108.800 0.026 0.000 2.184 44 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.264 44 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.264 44 G C 0.204 175.120 174.900 0.026 0.000 0.975 44 G CA 0.260 45.375 45.100 0.025 0.000 0.642 44 G HN 1.359 nan 8.290 nan 0.000 0.536 45 A N -0.390 122.447 122.820 0.029 0.000 2.295 45 A HA 0.848 5.168 4.320 -0.000 0.000 0.318 45 A C 0.502 178.099 177.584 0.021 0.000 1.134 45 A CA -0.425 51.630 52.037 0.029 0.000 0.827 45 A CB 0.590 19.613 19.000 0.037 0.000 1.136 45 A HN 0.428 nan 8.150 nan 0.000 0.493 46 R N 0.524 121.036 120.500 0.019 0.000 2.347 46 R HA 0.444 4.784 4.340 -0.000 0.000 0.304 46 R C -0.900 175.409 176.300 0.015 0.000 1.072 46 R CA 0.567 56.676 56.100 0.015 0.000 0.980 46 R CB 0.243 30.551 30.300 0.012 0.000 0.986 46 R HN 0.597 nan 8.270 nan 0.000 0.448 47 I N 2.500 123.077 120.570 0.012 0.000 2.418 47 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 47 I C -0.363 175.759 176.117 0.008 0.000 1.008 47 I CA -0.618 60.688 61.300 0.011 0.000 1.104 47 I CB 1.647 39.652 38.000 0.008 0.000 1.264 47 I HN 0.556 nan 8.210 nan 0.000 0.438 48 N N 7.733 126.437 118.700 0.008 0.000 2.284 48 N HA 0.564 5.304 4.740 -0.000 0.000 0.300 48 N C -1.514 173.998 175.510 0.004 0.000 1.047 48 N CA -0.447 52.606 53.050 0.005 0.000 0.821 48 N CB 2.167 40.658 38.487 0.006 0.000 1.337 48 N HN 0.496 nan 8.380 nan 0.000 0.482 49 I N 2.130 122.701 120.570 0.002 0.000 2.378 49 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 49 I C 0.814 176.932 176.117 0.002 0.000 0.992 49 I CA -0.736 60.564 61.300 0.001 0.000 1.154 49 I CB 1.783 39.782 38.000 -0.001 0.000 1.315 49 I HN 0.530 nan 8.210 nan 0.000 0.448 50 S N 5.093 120.795 115.700 0.002 0.000 2.563 50 S HA 0.162 4.632 4.470 -0.000 0.000 0.284 50 S C 0.048 174.651 174.600 0.004 0.000 1.331 50 S CA -0.685 57.517 58.200 0.003 0.000 1.047 50 S CB 0.718 63.921 63.200 0.004 0.000 0.859 50 S HN 0.458 nan 8.310 nan 0.000 0.514 51 E N 1.044 121.247 120.200 0.004 0.000 2.345 51 E HA 0.589 4.939 4.350 -0.000 0.000 0.259 51 E C 1.032 177.635 176.600 0.005 0.000 1.117 51 E CA 0.608 57.011 56.400 0.004 0.000 0.913 51 E CB 0.618 30.321 29.700 0.004 0.000 1.057 51 E HN 1.167 nan 8.360 nan 0.000 0.432 52 G N 1.472 110.275 108.800 0.005 0.000 2.660 52 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 52 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 52 G C -0.206 174.699 174.900 0.008 0.000 1.345 52 G CA -0.113 44.991 45.100 0.006 0.000 0.877 52 G HN 0.558 nan 8.290 nan 0.000 0.549 53 N N -0.601 118.105 118.700 0.009 0.000 2.433 53 N HA 0.342 5.082 4.740 -0.000 0.000 0.270 53 N C 0.143 175.663 175.510 0.016 0.000 1.354 53 N CA -0.369 52.688 53.050 0.011 0.000 0.889 53 N CB 0.449 38.941 38.487 0.009 0.000 1.285 53 N HN 0.722 nan 8.380 nan 0.000 0.503 54 C N 1.318 120.628 119.300 0.017 0.000 2.597 54 C HA 0.005 4.465 4.460 -0.000 0.000 0.412 54 C C -0.303 174.708 174.990 0.036 0.000 1.348 54 C CA -0.852 58.180 59.018 0.023 0.000 1.769 54 C CB 0.572 28.325 27.740 0.021 0.000 2.641 54 C HN 0.421 nan 8.230 nan 0.000 0.612 55 P HA -0.130 nan 4.420 nan 0.000 0.216 55 P C 0.138 177.516 177.300 0.130 0.000 1.150 55 P CA 1.447 64.588 63.100 0.069 0.000 0.843 55 P CB 0.170 31.904 31.700 0.057 0.000 0.787 56 E N -0.350 119.905 120.200 0.093 0.000 2.176 56 E HA 0.283 4.633 4.350 -0.000 0.000 0.267 56 E C -0.096 176.517 176.600 0.023 0.000 0.893 56 E CA -0.771 55.666 56.400 0.061 0.000 0.761 56 E CB 1.395 31.112 29.700 0.029 0.000 1.133 56 E HN -0.047 nan 8.360 nan 0.000 0.409 57 R N 2.234 122.739 120.500 0.009 0.000 2.674 57 R HA 0.560 4.900 4.340 -0.000 0.000 0.266 57 R C -0.124 176.170 176.300 -0.010 0.000 1.016 57 R CA -0.782 55.320 56.100 0.003 0.000 1.062 57 R CB 1.004 31.308 30.300 0.006 0.000 1.142 57 R HN 0.490 nan 8.270 nan 0.000 0.517 58 I N 2.308 122.876 120.570 -0.004 0.000 2.378 58 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 58 I C 0.030 176.146 176.117 -0.001 0.000 0.992 58 I CA -0.431 60.867 61.300 -0.005 0.000 1.154 58 I CB 1.480 39.480 38.000 -0.001 0.000 1.315 58 I HN 0.264 nan 8.210 nan 0.000 0.448 59 I N 5.623 126.194 120.570 0.000 0.000 2.330 59 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 59 I C -0.190 175.936 176.117 0.015 0.000 1.001 59 I CA -0.243 61.060 61.300 0.006 0.000 1.193 59 I CB 1.402 39.404 38.000 0.003 0.000 1.345 59 I HN 0.508 nan 8.210 nan 0.000 0.461 60 T N 7.548 122.110 114.554 0.013 0.000 2.799 60 T HA 0.559 4.909 4.350 -0.000 0.000 0.286 60 T C -0.127 174.585 174.700 0.021 0.000 0.973 60 T CA -0.396 61.714 62.100 0.016 0.000 1.035 60 T CB 0.937 69.811 68.868 0.011 0.000 0.932 60 T HN 0.292 nan 8.240 nan 0.000 0.469 61 L N 2.837 124.076 121.223 0.027 0.000 2.333 61 L HA 0.787 5.127 4.340 -0.000 0.000 0.280 61 L C -0.054 176.831 176.870 0.025 0.000 1.004 61 L CA -0.956 53.903 54.840 0.032 0.000 0.820 61 L CB 1.462 43.551 42.059 0.051 0.000 1.247 61 L HN 0.696 nan 8.230 nan 0.000 0.416 62 A N 2.438 125.272 122.820 0.023 0.000 2.414 62 A HA 1.000 5.320 4.320 -0.000 0.000 0.306 62 A C -0.083 177.513 177.584 0.021 0.000 1.054 62 A CA 0.098 52.146 52.037 0.019 0.000 0.724 62 A CB 1.924 20.933 19.000 0.014 0.000 1.267 62 A HN 0.903 nan 8.150 nan 0.000 0.418 63 G N 0.926 109.738 108.800 0.020 0.000 2.320 63 G HA2 0.370 4.330 3.960 -0.000 0.000 0.274 63 G HA3 0.370 4.330 3.960 -0.000 0.000 0.274 63 G C -3.523 171.390 174.900 0.022 0.000 1.324 63 G CA -0.435 44.678 45.100 0.021 0.000 0.957 63 G HN 0.670 nan 8.290 nan 0.000 0.481 64 P HA 0.213 nan 4.420 nan 0.000 0.272 64 P C 1.382 178.702 177.300 0.034 0.000 1.223 64 P CA 0.756 63.869 63.100 0.022 0.000 0.784 64 P CB 0.604 32.316 31.700 0.021 0.000 0.923 65 T N -1.446 113.125 114.554 0.027 0.000 2.803 65 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 65 T C 1.377 176.124 174.700 0.079 0.000 1.052 65 T CA 1.471 63.596 62.100 0.041 0.000 1.136 65 T CB -0.912 67.965 68.868 0.014 0.000 0.864 65 T HN 0.256 nan 8.240 nan 0.000 0.467 66 N N 2.225 120.961 118.700 0.059 0.000 2.166 66 N HA 0.064 4.804 4.740 -0.000 0.000 0.186 66 N C 2.228 177.815 175.510 0.128 0.000 1.019 66 N CA 1.509 54.609 53.050 0.084 0.000 0.856 66 N CB -0.796 37.716 38.487 0.041 0.000 0.993 66 N HN 0.633 nan 8.380 nan 0.000 0.426 67 A N 1.002 123.876 122.820 0.090 0.000 1.898 67 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 67 A C 2.340 179.982 177.584 0.097 0.000 1.181 67 A CA 0.717 52.803 52.037 0.083 0.000 0.620 67 A CB -0.591 18.441 19.000 0.053 0.000 0.819 67 A HN 0.184 nan 8.150 nan 0.000 0.442 68 I N -1.902 118.727 120.570 0.098 0.000 2.179 68 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 68 I C 2.342 178.541 176.117 0.137 0.000 1.088 68 I CA 1.650 63.007 61.300 0.095 0.000 1.357 68 I CB -0.320 37.720 38.000 0.068 0.000 1.051 68 I HN 0.433 nan 8.210 nan 0.000 0.409 69 F N 1.651 121.626 119.950 0.042 0.000 2.134 69 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 69 F C 2.541 178.421 175.800 0.132 0.000 1.097 69 F CA 1.841 59.886 58.000 0.075 0.000 1.264 69 F CB -0.151 38.867 39.000 0.030 0.000 1.001 69 F HN -0.152 nan 8.300 nan 0.000 0.479 70 K N 0.059 120.585 120.400 0.210 0.000 2.026 70 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 70 K C 2.244 178.861 176.600 0.029 0.000 1.048 70 K CA 1.211 57.569 56.287 0.119 0.000 0.929 70 K CB -0.415 32.155 32.500 0.117 0.000 0.713 70 K HN 0.298 nan 8.250 nan 0.000 0.439 71 A N 0.567 123.413 122.820 0.043 0.000 1.877 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 71 A C 2.027 179.608 177.584 -0.005 0.000 1.186 71 A CA 1.466 53.515 52.037 0.021 0.000 0.620 71 A CB -0.864 18.161 19.000 0.042 0.000 0.822 71 A HN 0.505 nan 8.150 nan 0.000 0.443 72 F N 1.043 120.893 119.950 -0.166 0.000 2.126 72 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 72 F C 1.725 177.360 175.800 -0.275 0.000 1.096 72 F CA 0.359 58.222 58.000 -0.229 0.000 1.255 72 F CB -0.550 38.267 39.000 -0.305 0.000 0.997 72 F HN 0.315 nan 8.300 nan 0.000 0.479 76 I N 2.001 122.314 120.570 -0.429 0.000 2.208 76 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 76 I C 2.001 178.000 176.117 -0.197 0.000 1.097 76 I CA 1.984 63.070 61.300 -0.357 0.000 1.363 76 I CB -1.165 36.580 38.000 -0.424 0.000 1.051 76 I HN 0.299 nan 8.210 nan 0.000 0.413 77 D N 0.762 121.064 120.400 -0.164 0.000 2.123 77 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 77 D C 2.156 178.405 176.300 -0.085 0.000 0.992 77 D CA 1.295 55.235 54.000 -0.099 0.000 0.833 77 D CB -0.123 40.629 40.800 -0.079 0.000 0.954 77 D HN 0.160 nan 8.370 nan 0.000 0.455 78 K N 0.727 121.069 120.400 -0.097 0.000 2.057 78 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 78 K C 2.061 178.620 176.600 -0.069 0.000 1.050 78 K CA 0.763 57.005 56.287 -0.074 0.000 0.935 78 K CB -0.492 31.963 32.500 -0.076 0.000 0.715 78 K HN 0.133 nan 8.250 nan 0.000 0.439 79 L N 0.655 121.823 121.223 -0.090 0.000 2.191 79 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 79 L C 1.529 178.365 176.870 -0.056 0.000 1.103 79 L CA 1.011 55.807 54.840 -0.074 0.000 0.769 79 L CB -0.288 41.712 42.059 -0.098 0.000 0.908 79 L HN 0.205 nan 8.230 nan 0.000 0.438 80 E N -0.043 120.121 120.200 -0.060 0.000 2.463 80 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 80 E C 0.109 176.689 176.600 -0.033 0.000 1.041 80 E CA 0.005 56.379 56.400 -0.043 0.000 0.879 80 E CB 0.184 29.857 29.700 -0.045 0.000 0.997 80 E HN 0.509 nan 8.360 nan 0.000 0.478 81 E N 2.044 122.223 120.200 -0.034 0.000 2.413 81 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 81 E C -0.277 176.312 176.600 -0.020 0.000 1.015 81 E CA 0.243 56.627 56.400 -0.026 0.000 0.916 81 E CB 0.332 30.016 29.700 -0.027 0.000 0.947 81 E HN 0.150 nan 8.360 nan 0.000 0.440 82 D N 0.000 120.391 120.400 -0.016 0.000 0.000 82 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 82 D CA 0.000 53.993 54.000 -0.012 0.000 0.000 82 D CB 0.000 40.794 40.800 -0.011 0.000 0.000 82 D HN 0.000 nan 8.370 nan 0.000 0.000