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 3abf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVVLKVTLLE GRPPEKKREL VRRLTEMASR LLGEPYEEVR VILYEVRRDQ DATA SEQUENCE WAAGGVLFSD K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 V N 1.089 120.990 119.914 -0.021 0.000 2.841 2 V HA 0.840 4.917 4.120 -0.072 0.000 0.310 2 V C -1.125 174.953 176.094 -0.027 0.000 1.090 2 V CA -0.735 61.551 62.300 -0.022 0.000 0.930 2 V CB 2.153 33.962 31.823 -0.024 0.000 1.014 2 V HN 0.753 nan 8.190 nan 0.000 0.425 3 V N 5.299 125.200 119.914 -0.022 0.000 2.487 3 V HA 0.550 4.627 4.120 -0.072 0.000 0.298 3 V C -0.590 175.493 176.094 -0.017 0.000 1.028 3 V CA -0.492 61.795 62.300 -0.021 0.000 0.860 3 V CB 1.735 33.547 31.823 -0.019 0.000 0.991 3 V HN 0.657 nan 8.190 nan 0.000 0.427 4 L N 5.015 126.228 121.223 -0.017 0.000 2.298 4 L HA 0.585 4.882 4.340 -0.072 0.000 0.284 4 L C -0.091 176.782 176.870 0.004 0.000 1.013 4 L CA -0.306 54.530 54.840 -0.008 0.000 0.824 4 L CB 1.488 43.539 42.059 -0.013 0.000 1.221 4 L HN 0.541 nan 8.230 nan 0.000 0.418 5 K N 3.294 123.704 120.400 0.015 0.000 2.235 5 K HA 0.605 4.882 4.320 -0.072 0.000 0.266 5 K C -1.296 175.341 176.600 0.061 0.000 0.980 5 K CA -0.563 55.746 56.287 0.036 0.000 0.849 5 K CB 1.678 34.193 32.500 0.025 0.000 1.098 5 K HN 0.360 nan 8.250 nan 0.000 0.445 6 V N 3.860 123.821 119.914 0.077 0.000 2.357 6 V HA 0.221 4.298 4.120 -0.072 0.000 0.284 6 V C -0.309 175.861 176.094 0.127 0.000 1.018 6 V CA -0.712 61.636 62.300 0.081 0.000 0.841 6 V CB 1.477 33.328 31.823 0.047 0.000 0.991 6 V HN 0.803 nan 8.190 nan 0.000 0.437 7 T N 7.857 122.506 114.554 0.158 0.000 2.744 7 T HA 0.732 5.039 4.350 -0.072 0.000 0.291 7 T C -0.375 174.392 174.700 0.111 0.000 0.957 7 T CA -0.178 62.040 62.100 0.198 0.000 1.002 7 T CB 0.371 69.432 68.868 0.322 0.000 0.919 7 T HN 0.678 nan 8.240 nan 0.000 0.468 8 L N 0.978 122.166 121.223 -0.059 0.000 2.622 8 L HA 0.652 4.949 4.340 -0.072 0.000 0.258 8 L C -1.136 175.456 176.870 -0.464 0.000 0.996 8 L CA -1.456 53.248 54.840 -0.225 0.000 0.858 8 L CB 1.302 43.282 42.059 -0.132 0.000 1.449 8 L HN 0.372 nan 8.230 nan 0.000 0.411 9 L N 2.044 122.829 121.223 -0.732 0.000 2.506 9 L HA 0.117 4.414 4.340 -0.072 0.000 0.281 9 L C 0.863 177.519 176.870 -0.358 0.000 1.228 9 L CA 0.182 54.614 54.840 -0.681 0.000 0.850 9 L CB 0.633 42.262 42.059 -0.716 0.000 1.110 9 L HN 0.797 nan 8.230 nan 0.000 0.496 10 E N 1.608 121.641 120.200 -0.278 0.000 2.391 10 E HA 0.367 4.674 4.350 -0.072 0.000 0.255 10 E C 0.788 177.306 176.600 -0.137 0.000 1.187 10 E CA -0.014 56.284 56.400 -0.171 0.000 0.941 10 E CB 0.621 30.243 29.700 -0.130 0.000 1.010 10 E HN 0.760 nan 8.360 nan 0.000 0.458 11 G N 0.517 109.260 108.800 -0.094 0.000 2.231 11 G HA2 -0.218 3.699 3.960 -0.072 0.000 0.206 11 G HA3 -0.218 3.699 3.960 -0.072 0.000 0.206 11 G C 0.190 175.053 174.900 -0.060 0.000 0.996 11 G CA -0.099 44.958 45.100 -0.072 0.000 0.645 11 G HN 0.436 nan 8.290 nan 0.000 0.498 12 R N 1.664 122.125 120.500 -0.066 0.000 2.643 12 R HA 0.506 4.803 4.340 -0.072 0.000 0.270 12 R C -2.139 174.140 176.300 -0.035 0.000 1.061 12 R CA -1.033 55.037 56.100 -0.050 0.000 1.107 12 R CB 0.048 30.317 30.300 -0.051 0.000 0.999 12 R HN 0.188 nan 8.270 nan 0.000 0.460 13 P HA 0.089 nan 4.420 nan 0.000 0.271 13 P C -2.044 175.246 177.300 -0.016 0.000 1.218 13 P CA -1.059 62.029 63.100 -0.019 0.000 0.780 13 P CB 0.562 32.253 31.700 -0.015 0.000 0.901 14 P HA -0.210 nan 4.420 nan 0.000 0.216 14 P C 1.339 178.636 177.300 -0.005 0.000 1.150 14 P CA 1.297 64.392 63.100 -0.008 0.000 0.843 14 P CB 0.162 31.859 31.700 -0.006 0.000 0.787 15 E N -0.252 119.946 120.200 -0.004 0.000 2.152 15 E HA -0.173 4.134 4.350 -0.072 0.000 0.192 15 E C 1.858 178.458 176.600 -0.001 0.000 0.983 15 E CA 1.341 57.740 56.400 -0.001 0.000 0.818 15 E CB -0.498 29.202 29.700 -0.000 0.000 0.758 15 E HN -0.119 nan 8.360 nan 0.000 0.467 16 K N 0.606 121.003 120.400 -0.005 0.000 2.057 16 K HA -0.003 4.274 4.320 -0.072 0.000 0.206 16 K C 1.881 178.478 176.600 -0.005 0.000 1.050 16 K CA 1.393 57.676 56.287 -0.006 0.000 0.935 16 K CB -0.008 32.485 32.500 -0.011 0.000 0.715 16 K HN 0.019 nan 8.250 nan 0.000 0.439 17 K N -0.194 120.201 120.400 -0.008 0.000 2.057 17 K HA -0.071 4.206 4.320 -0.072 0.000 0.207 17 K C 2.192 178.791 176.600 -0.000 0.000 1.049 17 K CA 1.228 57.511 56.287 -0.006 0.000 0.931 17 K CB -0.072 32.422 32.500 -0.010 0.000 0.714 17 K HN 0.068 nan 8.250 nan 0.000 0.440 18 R N 0.846 121.348 120.500 0.003 0.000 2.073 18 R HA -0.151 4.146 4.340 -0.072 0.000 0.234 18 R C 2.316 178.623 176.300 0.012 0.000 1.134 18 R CA 1.341 57.446 56.100 0.008 0.000 0.952 18 R CB -0.194 30.113 30.300 0.010 0.000 0.850 18 R HN 0.335 nan 8.270 nan 0.000 0.433 19 E N 0.758 120.965 120.200 0.010 0.000 2.051 19 E HA -0.210 4.097 4.350 -0.072 0.000 0.192 19 E C 2.011 178.618 176.600 0.012 0.000 0.991 19 E CA 0.920 57.328 56.400 0.013 0.000 0.799 19 E CB 0.012 29.718 29.700 0.010 0.000 0.748 19 E HN 0.070 nan 8.360 nan 0.000 0.449 20 L N 0.506 121.732 121.223 0.006 0.000 2.012 20 L HA -0.184 4.112 4.340 -0.072 0.000 0.210 20 L C 2.315 179.185 176.870 0.000 0.000 1.073 20 L CA 1.435 56.277 54.840 0.004 0.000 0.748 20 L CB -0.567 41.493 42.059 0.001 0.000 0.891 20 L HN 0.015 nan 8.230 nan 0.000 0.431 21 V N -0.147 119.767 119.914 -0.001 0.000 2.343 21 V HA -0.308 3.769 4.120 -0.072 0.000 0.247 21 V C 2.783 178.868 176.094 -0.014 0.000 1.051 21 V CA 2.180 64.474 62.300 -0.010 0.000 1.036 21 V CB -0.704 31.116 31.823 -0.005 0.000 0.654 21 V HN 0.521 nan 8.190 nan 0.000 0.451 22 R N -0.321 120.186 120.500 0.011 0.000 2.070 22 R HA -0.143 4.153 4.340 -0.072 0.000 0.233 22 R C 2.619 178.940 176.300 0.034 0.000 1.137 22 R CA 1.390 57.513 56.100 0.038 0.000 0.945 22 R CB -0.156 30.180 30.300 0.059 0.000 0.845 22 R HN 0.325 nan 8.270 nan 0.000 0.430 23 R N 0.623 121.138 120.500 0.025 0.000 2.081 23 R HA -0.112 4.185 4.340 -0.072 0.000 0.235 23 R C 2.381 178.684 176.300 0.005 0.000 1.131 23 R CA 1.192 57.306 56.100 0.023 0.000 0.960 23 R CB -0.841 29.470 30.300 0.018 0.000 0.856 23 R HN 0.342 nan 8.270 nan 0.000 0.436 24 L N 0.255 121.471 121.223 -0.010 0.000 2.042 24 L HA -0.174 4.123 4.340 -0.072 0.000 0.210 24 L C 2.397 179.234 176.870 -0.055 0.000 1.076 24 L CA 1.669 56.495 54.840 -0.024 0.000 0.749 24 L CB -0.828 41.217 42.059 -0.024 0.000 0.893 24 L HN 0.199 nan 8.230 nan 0.000 0.432 25 T N -0.691 113.804 114.554 -0.098 0.000 2.708 25 T HA -0.189 4.118 4.350 -0.072 0.000 0.266 25 T C 2.213 176.795 174.700 -0.197 0.000 1.037 25 T CA 1.658 63.627 62.100 -0.219 0.000 1.146 25 T CB -0.415 68.225 68.868 -0.380 0.000 0.865 25 T HN 0.573 nan 8.240 nan 0.000 0.435 26 E N 2.177 122.350 120.200 -0.046 0.000 2.038 26 E HA -0.129 4.178 4.350 -0.072 0.000 0.195 26 E C 2.021 178.654 176.600 0.055 0.000 1.000 26 E CA 1.636 58.102 56.400 0.110 0.000 0.803 26 E CB -0.788 29.005 29.700 0.155 0.000 0.750 26 E HN 0.389 nan 8.360 nan 0.000 0.448 27 M N 0.416 120.029 119.600 0.023 0.000 2.132 27 M HA 0.025 4.462 4.480 -0.072 0.000 0.263 27 M C 2.606 178.908 176.300 0.003 0.000 1.065 27 M CA 2.094 57.403 55.300 0.016 0.000 1.122 27 M CB -0.783 31.823 32.600 0.011 0.000 1.365 27 M HN 0.423 nan 8.290 nan 0.000 0.411 28 A N -0.896 121.912 122.820 -0.020 0.000 1.930 28 A HA -0.139 4.138 4.320 -0.072 0.000 0.217 28 A C 2.320 179.892 177.584 -0.020 0.000 1.175 28 A CA 2.110 54.132 52.037 -0.025 0.000 0.627 28 A CB -1.009 17.964 19.000 -0.044 0.000 0.815 28 A HN 0.602 nan 8.150 nan 0.000 0.443 29 S N -0.621 115.063 115.700 -0.027 0.000 2.348 29 S HA -0.195 4.232 4.470 -0.072 0.000 0.221 29 S C 2.466 177.088 174.600 0.037 0.000 1.033 29 S CA 2.276 60.479 58.200 0.005 0.000 1.010 29 S CB -0.490 62.733 63.200 0.039 0.000 0.891 29 S HN 0.776 nan 8.310 nan 0.000 0.442 30 R N 0.737 121.266 120.500 0.049 0.000 2.066 30 R HA 0.128 4.425 4.340 -0.072 0.000 0.232 30 R C 2.292 178.609 176.300 0.027 0.000 1.131 30 R CA 1.739 57.866 56.100 0.044 0.000 0.955 30 R CB -1.716 28.613 30.300 0.048 0.000 0.851 30 R HN 0.502 nan 8.270 nan 0.000 0.432 31 L N 0.240 121.474 121.223 0.019 0.000 2.093 31 L HA 0.126 4.423 4.340 -0.072 0.000 0.208 31 L C 1.979 178.855 176.870 0.010 0.000 1.085 31 L CA 1.604 56.452 54.840 0.013 0.000 0.755 31 L CB -0.026 42.039 42.059 0.009 0.000 0.904 31 L HN 0.395 nan 8.230 nan 0.000 0.435 32 L N -1.178 120.050 121.223 0.008 0.000 2.640 32 L HA 0.354 4.651 4.340 -0.072 0.000 0.230 32 L C 1.336 178.211 176.870 0.009 0.000 1.123 32 L CA 0.370 55.213 54.840 0.005 0.000 0.900 32 L CB -0.415 41.644 42.059 -0.001 0.000 1.146 32 L HN 0.372 nan 8.230 nan 0.000 0.484 33 G N 0.639 109.448 108.800 0.015 0.000 2.258 33 G HA2 -0.245 3.672 3.960 -0.072 0.000 0.274 33 G HA3 -0.245 3.672 3.960 -0.072 0.000 0.274 33 G C 0.114 175.025 174.900 0.019 0.000 1.021 33 G CA 0.121 45.233 45.100 0.019 0.000 0.798 33 G HN 0.372 nan 8.290 nan 0.000 0.507 34 E N 0.844 121.054 120.200 0.017 0.000 2.266 34 E HA 0.311 4.617 4.350 -0.072 0.000 0.277 34 E C -2.062 174.557 176.600 0.031 0.000 1.018 34 E CA -1.803 54.605 56.400 0.014 0.000 0.840 34 E CB 1.554 31.252 29.700 -0.003 0.000 1.082 34 E HN 0.226 nan 8.360 nan 0.000 0.395 35 P HA -0.077 nan 4.420 nan 0.000 0.268 35 P C 0.504 177.859 177.300 0.092 0.000 1.204 35 P CA 0.171 63.313 63.100 0.071 0.000 0.768 35 P CB 0.542 32.274 31.700 0.054 0.000 0.842 36 Y N 3.161 123.462 120.300 0.003 0.000 2.173 36 Y HA -0.358 4.153 4.550 -0.066 0.000 0.282 36 Y C 2.706 178.608 175.900 0.003 0.000 1.192 36 Y CA 3.290 61.391 58.100 0.003 0.000 1.176 36 Y CB -0.696 37.765 38.460 0.003 0.000 0.969 36 Y HN 0.499 nan 8.280 nan 0.000 0.519 37 E N -0.047 120.249 120.200 0.160 0.000 2.358 37 E HA -0.088 4.219 4.350 -0.072 0.000 0.195 37 E C 1.630 178.240 176.600 0.016 0.000 1.010 37 E CA 1.227 57.678 56.400 0.086 0.000 0.856 37 E CB -0.422 29.331 29.700 0.089 0.000 0.795 37 E HN 0.559 nan 8.360 nan 0.000 0.504 38 E N -0.277 119.926 120.200 0.005 0.000 2.489 38 E HA 0.100 4.407 4.350 -0.072 0.000 0.193 38 E C -0.114 176.462 176.600 -0.039 0.000 1.057 38 E CA 0.044 56.437 56.400 -0.011 0.000 0.866 38 E CB 0.728 30.428 29.700 -0.000 0.000 0.916 38 E HN 0.365 nan 8.360 nan 0.000 0.500 39 V N 2.088 121.954 119.914 -0.080 0.000 2.406 39 V HA 0.246 4.323 4.120 -0.072 0.000 0.272 39 V C 0.329 176.364 176.094 -0.098 0.000 1.043 39 V CA -0.254 61.983 62.300 -0.104 0.000 0.915 39 V CB 1.217 32.938 31.823 -0.171 0.000 0.988 39 V HN -0.021 nan 8.190 nan 0.000 0.466 40 R N 3.291 123.752 120.500 -0.065 0.000 2.637 40 R HA 0.799 5.096 4.340 -0.072 0.000 0.291 40 R C -1.509 174.766 176.300 -0.041 0.000 0.963 40 R CA -0.710 55.361 56.100 -0.049 0.000 0.901 40 R CB 2.471 32.753 30.300 -0.031 0.000 1.160 40 R HN 0.502 nan 8.270 nan 0.000 0.457 41 V N 4.520 124.413 119.914 -0.034 0.000 2.540 41 V HA 0.514 4.591 4.120 -0.072 0.000 0.302 41 V C -0.272 175.820 176.094 -0.004 0.000 1.035 41 V CA -0.702 61.586 62.300 -0.020 0.000 0.873 41 V CB 2.071 33.879 31.823 -0.024 0.000 0.992 41 V HN 0.622 nan 8.190 nan 0.000 0.428 42 I N 5.116 125.691 120.570 0.009 0.000 2.436 42 I HA 0.445 4.572 4.170 -0.072 0.000 0.289 42 I C -0.783 175.364 176.117 0.051 0.000 1.010 42 I CA -0.507 60.807 61.300 0.024 0.000 1.098 42 I CB 1.940 39.950 38.000 0.017 0.000 1.266 42 I HN 0.350 nan 8.210 nan 0.000 0.434 43 L N 6.826 128.084 121.223 0.059 0.000 2.262 43 L HA 0.333 4.630 4.340 -0.072 0.000 0.288 43 L C -0.734 176.220 176.870 0.140 0.000 1.035 43 L CA -0.525 54.359 54.840 0.073 0.000 0.820 43 L CB 0.609 42.688 42.059 0.034 0.000 1.204 43 L HN 0.571 nan 8.230 nan 0.000 0.424 44 Y N 4.148 124.450 120.300 0.004 0.000 2.676 44 Y HA 0.243 4.791 4.550 -0.003 0.000 0.338 44 Y C 0.036 175.940 175.900 0.007 0.000 1.057 44 Y CA -0.779 57.328 58.100 0.012 0.000 1.314 44 Y CB 0.525 39.002 38.460 0.027 0.000 1.164 44 Y HN 0.563 nan 8.280 nan 0.000 0.509 45 E N 5.077 125.195 120.200 -0.136 0.000 2.194 45 E HA 0.262 4.569 4.350 -0.072 0.000 0.284 45 E C -0.870 175.499 176.600 -0.385 0.000 1.035 45 E CA -0.583 55.670 56.400 -0.246 0.000 0.836 45 E CB 1.744 31.370 29.700 -0.124 0.000 1.070 45 E HN 0.363 nan 8.360 nan 0.000 0.401 46 V N 4.024 123.665 119.914 -0.455 0.000 2.539 46 V HA 0.272 4.349 4.120 -0.072 0.000 0.292 46 V C 0.593 176.550 176.094 -0.229 0.000 1.045 46 V CA -0.795 61.290 62.300 -0.358 0.000 0.945 46 V CB 1.298 32.991 31.823 -0.217 0.000 0.993 46 V HN 0.617 nan 8.190 nan 0.000 0.464 47 R N 2.668 123.098 120.500 -0.117 0.000 2.582 47 R HA 0.341 4.638 4.340 -0.072 0.000 0.271 47 R C 1.149 177.422 176.300 -0.046 0.000 1.078 47 R CA -0.548 55.507 56.100 -0.075 0.000 1.127 47 R CB 0.962 31.247 30.300 -0.025 0.000 1.038 47 R HN 0.586 nan 8.270 nan 0.000 0.500 48 R N 0.986 121.466 120.500 -0.033 0.000 2.152 48 R HA -0.129 4.168 4.340 -0.072 0.000 0.232 48 R C 0.875 177.240 176.300 0.108 0.000 1.117 48 R CA 1.649 57.772 56.100 0.039 0.000 0.981 48 R CB -0.104 30.231 30.300 0.058 0.000 0.870 48 R HN 0.673 nan 8.270 nan 0.000 0.451 49 D N -0.236 120.207 120.400 0.071 0.000 2.325 49 D HA -0.071 4.526 4.640 -0.072 0.000 0.234 49 D C 0.643 176.990 176.300 0.078 0.000 1.122 49 D CA 0.311 54.358 54.000 0.079 0.000 0.850 49 D CB 0.236 41.068 40.800 0.053 0.000 0.921 49 D HN 0.252 nan 8.370 nan 0.000 0.513 50 Q N -0.837 119.019 119.800 0.094 0.000 2.103 50 Q HA 0.122 4.419 4.340 -0.072 0.000 0.219 50 Q C -0.692 175.393 176.000 0.141 0.000 0.784 50 Q CA -0.428 55.430 55.803 0.092 0.000 1.014 50 Q CB 1.367 30.147 28.738 0.071 0.000 1.183 50 Q HN 0.320 nan 8.270 nan 0.000 0.469 51 W N 1.141 122.372 121.300 -0.115 0.000 2.619 51 W HA 0.725 5.336 4.660 -0.082 0.000 0.327 51 W C -1.895 174.482 176.519 -0.237 0.000 1.027 51 W CA -0.502 56.704 57.345 -0.232 0.000 1.233 51 W CB 1.243 30.483 29.460 -0.368 0.000 1.370 51 W HN -0.084 nan 8.180 nan 0.000 0.453 52 A N 3.798 126.452 122.820 -0.278 0.000 2.454 52 A HA 0.949 5.226 4.320 -0.072 0.000 0.302 52 A C -1.638 175.793 177.584 -0.255 0.000 1.079 52 A CA -0.598 51.364 52.037 -0.125 0.000 0.731 52 A CB 1.623 20.610 19.000 -0.022 0.000 1.299 52 A HN 1.127 nan 8.150 nan 0.000 0.413 53 A N -0.028 122.800 122.820 0.012 0.000 2.459 53 A HA 0.685 4.962 4.320 -0.072 0.000 0.296 53 A C 0.625 178.262 177.584 0.088 0.000 1.039 53 A CA 0.210 52.258 52.037 0.018 0.000 0.698 53 A CB 0.639 19.723 19.000 0.140 0.000 1.261 53 A HN 2.783 nan 8.150 nan 0.000 0.405 54 G N 0.886 109.704 108.800 0.030 0.000 2.198 54 G HA2 0.177 4.094 3.960 -0.072 0.000 0.260 54 G HA3 0.177 4.094 3.960 -0.072 0.000 0.260 54 G C 1.688 176.608 174.900 0.034 0.000 1.025 54 G CA 1.319 46.439 45.100 0.034 0.000 0.769 54 G HN 2.913 nan 8.290 nan 0.000 0.507 55 G N -3.115 105.700 108.800 0.025 0.000 2.162 55 G HA2 0.011 3.928 3.960 -0.072 0.000 0.260 55 G HA3 0.011 3.928 3.960 -0.072 0.000 0.260 55 G C 0.271 175.201 174.900 0.050 0.000 0.976 55 G CA 0.621 45.736 45.100 0.026 0.000 0.655 55 G HN 1.752 nan 8.290 nan 0.000 0.533 56 V N 1.640 121.607 119.914 0.088 0.000 2.407 56 V HA 0.535 4.612 4.120 -0.072 0.000 0.291 56 V C 0.840 177.067 176.094 0.222 0.000 1.018 56 V CA -0.945 61.429 62.300 0.124 0.000 0.842 56 V CB 1.707 33.594 31.823 0.107 0.000 0.996 56 V HN 0.322 nan 8.190 nan 0.000 0.426 57 L N 4.291 125.625 121.223 0.186 0.000 2.490 57 L HA 0.222 4.519 4.340 -0.072 0.000 0.274 57 L C 1.227 178.330 176.870 0.387 0.000 1.201 57 L CA 0.346 55.334 54.840 0.246 0.000 0.869 57 L CB 0.286 42.436 42.059 0.152 0.000 1.123 57 L HN 0.622 nan 8.230 nan 0.000 0.484 58 F N 0.487 120.531 119.950 0.157 0.000 2.333 58 F HA -0.218 4.270 4.527 -0.065 0.000 0.300 58 F C 2.589 178.422 175.800 0.055 0.000 1.083 58 F CA 0.662 58.735 58.000 0.122 0.000 1.395 58 F CB 0.115 39.203 39.000 0.147 0.000 1.056 58 F HN 0.769 nan 8.300 nan 0.000 0.529 59 S N -1.269 114.567 115.700 0.227 0.000 2.447 59 S HA -0.167 4.260 4.470 -0.072 0.000 0.233 59 S C 0.996 175.641 174.600 0.075 0.000 1.006 59 S CA 1.068 59.337 58.200 0.115 0.000 0.957 59 S CB -0.302 62.952 63.200 0.091 0.000 0.773 59 S HN 0.240 nan 8.310 nan 0.000 0.507 60 D N 2.424 122.876 120.400 0.086 0.000 2.434 60 D HA 0.357 4.954 4.640 -0.072 0.000 0.232 60 D C 0.993 177.301 176.300 0.014 0.000 1.166 60 D CA 0.885 54.913 54.000 0.047 0.000 0.830 60 D CB -0.097 40.736 40.800 0.054 0.000 0.960 60 D HN 0.739 nan 8.370 nan 0.000 0.497 61 K N 0.000 120.395 120.400 -0.008 0.000 2.780 61 K HA 0.000 4.277 4.320 -0.072 0.000 0.191 61 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 61 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 61 K HN 0.000 nan 8.250 nan 0.000 0.543