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 1xiw_1_F DATA FIRST_RESID 2 DATA SEQUENCE KIPIEELEDR VFVNcNTSIT WVEGTVGTLL SDITRLDLGK RILDPRGIYR DATA SEQUENCE cNXXXXXXXX ESTVQVHYRM C 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.619 176.600 0.032 0.000 0.000 2 K CA 0.000 56.302 56.287 0.025 0.000 0.000 2 K CB 0.000 32.514 32.500 0.023 0.000 0.000 3 I N 3.287 123.882 120.570 0.043 0.000 2.662 3 I HA 0.053 4.222 4.170 -0.001 0.000 0.285 3 I C -1.632 174.517 176.117 0.054 0.000 1.161 3 I CA -1.214 60.118 61.300 0.052 0.000 1.415 3 I CB -0.049 37.994 38.000 0.072 0.000 1.385 3 I HN 0.420 nan 8.210 nan 0.000 0.552 4 P HA 0.289 nan 4.420 nan 0.000 0.280 4 P C -0.752 176.589 177.300 0.068 0.000 1.244 4 P CA -0.267 62.864 63.100 0.051 0.000 0.784 4 P CB 1.331 33.054 31.700 0.037 0.000 0.913 5 I N 2.797 123.416 120.570 0.083 0.000 2.359 5 I HA 0.288 4.457 4.170 -0.001 0.000 0.294 5 I C 0.768 176.961 176.117 0.126 0.000 0.987 5 I CA -0.640 60.729 61.300 0.114 0.000 1.225 5 I CB 1.007 39.090 38.000 0.137 0.000 1.366 5 I HN 0.343 nan 8.210 nan 0.000 0.466 6 E N 4.672 124.972 120.200 0.166 0.000 2.145 6 E HA 0.309 4.658 4.350 -0.001 0.000 0.270 6 E C -0.652 176.095 176.600 0.246 0.000 0.906 6 E CA -0.448 56.060 56.400 0.179 0.000 0.761 6 E CB 1.884 31.671 29.700 0.145 0.000 1.116 6 E HN 0.415 nan 8.360 nan 0.000 0.408 7 E N 4.226 124.535 120.200 0.181 0.000 2.173 7 E HA 0.233 4.582 4.350 -0.001 0.000 0.249 7 E C -1.169 175.519 176.600 0.147 0.000 0.923 7 E CA -0.249 56.249 56.400 0.163 0.000 0.754 7 E CB 0.439 30.231 29.700 0.154 0.000 1.177 7 E HN 0.379 nan 8.360 nan 0.000 0.430 8 L N 4.178 125.528 121.223 0.211 0.000 2.305 8 L HA 0.367 4.706 4.340 -0.001 0.000 0.284 8 L C 0.701 177.659 176.870 0.148 0.000 1.013 8 L CA -0.396 54.539 54.840 0.158 0.000 0.819 8 L CB 1.100 43.234 42.059 0.126 0.000 1.227 8 L HN 0.694 nan 8.230 nan 0.000 0.417 9 E N 1.701 121.951 120.200 0.084 0.000 3.141 9 E HA -0.314 4.035 4.350 -0.001 0.000 0.398 9 E C -0.144 176.481 176.600 0.043 0.000 1.504 9 E CA 1.775 58.210 56.400 0.059 0.000 1.266 9 E CB -0.641 29.097 29.700 0.064 0.000 1.586 9 E HN 0.981 nan 8.360 nan 0.000 0.497 10 D N 1.755 122.170 120.400 0.025 0.000 2.479 10 D HA 0.172 4.811 4.640 -0.001 0.000 0.218 10 D C 0.313 176.569 176.300 -0.073 0.000 1.177 10 D CA 0.101 54.091 54.000 -0.017 0.000 0.830 10 D CB 0.242 41.029 40.800 -0.022 0.000 1.014 10 D HN 0.114 nan 8.370 nan 0.000 0.503 11 R N -0.282 120.180 120.500 -0.064 0.000 2.828 11 R HA 0.716 5.055 4.340 -0.001 0.000 0.264 11 R C -0.971 175.156 176.300 -0.288 0.000 1.022 11 R CA -1.000 54.952 56.100 -0.248 0.000 1.021 11 R CB 2.626 32.699 30.300 -0.379 0.000 1.163 11 R HN -0.155 nan 8.270 nan 0.000 0.494 12 V N 2.498 122.094 119.914 -0.530 0.000 2.487 12 V HA 0.502 4.621 4.120 -0.001 0.000 0.298 12 V C -1.039 174.729 176.094 -0.544 0.000 1.028 12 V CA -0.614 61.462 62.300 -0.374 0.000 0.860 12 V CB 1.309 32.876 31.823 -0.427 0.000 0.991 12 V HN 0.522 nan 8.190 nan 0.000 0.427 13 F N 2.653 122.562 119.950 -0.069 0.000 2.551 13 F HA 0.682 5.208 4.527 -0.002 0.000 0.316 13 F C -0.089 175.669 175.800 -0.070 0.000 1.089 13 F CA -1.136 56.818 58.000 -0.076 0.000 0.915 13 F CB 2.119 41.089 39.000 -0.050 0.000 1.186 13 F HN 0.156 nan 8.300 nan 0.000 0.456 14 V N 2.224 122.178 119.914 0.067 0.000 2.394 14 V HA 0.278 4.397 4.120 -0.001 0.000 0.282 14 V C -0.458 175.671 176.094 0.058 0.000 1.031 14 V CA -0.797 61.508 62.300 0.008 0.000 0.881 14 V CB 1.368 33.107 31.823 -0.140 0.000 0.982 14 V HN 0.813 nan 8.190 nan 0.000 0.451 15 N N 3.923 122.659 118.700 0.059 0.000 2.443 15 N HA 0.440 5.179 4.740 -0.001 0.000 0.269 15 N C -1.047 174.486 175.510 0.038 0.000 0.985 15 N CA -0.405 52.670 53.050 0.042 0.000 0.921 15 N CB 1.252 39.754 38.487 0.025 0.000 1.195 15 N HN 0.651 nan 8.380 nan 0.000 0.492 16 c N 2.006 120.627 118.600 0.036 0.000 2.595 16 c HA 0.430 4.999 4.570 -0.001 0.000 0.338 16 c C 1.800 175.906 174.090 0.025 0.000 1.219 16 c CA -0.798 55.553 56.329 0.037 0.000 1.811 16 c CB 1.458 43.997 42.510 0.049 0.000 2.313 16 c HN 0.763 nan 8.230 nan 0.000 0.499 17 N N 0.348 119.062 118.700 0.024 0.000 2.109 17 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 17 N C 1.222 176.742 175.510 0.017 0.000 1.034 17 N CA 1.580 54.640 53.050 0.017 0.000 0.846 17 N CB -0.095 38.401 38.487 0.016 0.000 1.010 17 N HN 0.693 nan 8.380 nan 0.000 0.425 18 T N -0.238 114.330 114.554 0.022 0.000 3.151 18 T HA 0.096 4.445 4.350 -0.001 0.000 0.239 18 T C 0.840 175.557 174.700 0.029 0.000 0.979 18 T CA 0.074 62.188 62.100 0.023 0.000 1.194 18 T CB 0.302 69.183 68.868 0.021 0.000 0.982 18 T HN 0.325 nan 8.240 nan 0.000 0.428 19 S N 0.328 116.050 115.700 0.037 0.000 2.588 19 S HA 0.764 5.233 4.470 -0.001 0.000 0.275 19 S C -1.473 173.164 174.600 0.061 0.000 1.130 19 S CA -0.936 57.292 58.200 0.047 0.000 0.855 19 S CB 2.187 65.414 63.200 0.045 0.000 1.116 19 S HN 0.233 nan 8.310 nan 0.000 0.472 20 I N 1.176 121.793 120.570 0.078 0.000 2.465 20 I HA 0.661 4.830 4.170 -0.001 0.000 0.291 20 I C -0.989 175.214 176.117 0.142 0.000 1.014 20 I CA 0.070 61.436 61.300 0.109 0.000 1.093 20 I CB 2.089 40.153 38.000 0.107 0.000 1.267 20 I HN 0.822 nan 8.210 nan 0.000 0.431 21 T N 6.972 121.624 114.554 0.163 0.000 2.786 21 T HA 0.218 4.567 4.350 -0.001 0.000 0.283 21 T C -1.211 173.635 174.700 0.244 0.000 0.992 21 T CA -0.067 62.141 62.100 0.179 0.000 0.954 21 T CB 0.378 69.310 68.868 0.106 0.000 0.934 21 T HN 0.583 nan 8.240 nan 0.000 0.440 22 W N 4.517 125.890 121.300 0.121 0.000 2.253 22 W HA 0.385 5.045 4.660 -0.000 0.000 0.322 22 W C 0.096 176.613 176.519 -0.002 0.000 1.342 22 W CA -0.064 57.349 57.345 0.114 0.000 1.218 22 W CB 0.487 30.014 29.460 0.112 0.000 1.205 22 W HN 0.440 nan 8.180 nan 0.000 0.551 23 V N 3.714 123.053 119.914 -0.958 0.000 2.911 23 V HA 0.193 4.312 4.120 -0.001 0.000 0.237 23 V C -0.008 175.098 176.094 -1.647 0.000 1.156 23 V CA 1.254 62.991 62.300 -0.939 0.000 1.180 23 V CB 0.127 31.618 31.823 -0.553 0.000 0.932 23 V HN 0.631 nan 8.190 nan 0.000 0.483 24 E N -1.711 117.439 120.200 -1.751 0.000 2.422 24 E HA 0.534 4.883 4.350 -0.001 0.000 0.280 24 E C 0.001 176.326 176.600 -0.458 0.000 1.091 24 E CA -0.195 55.504 56.400 -1.168 0.000 0.849 24 E CB 1.265 30.642 29.700 -0.540 0.000 1.353 24 E HN 0.587 nan 8.360 nan 0.000 0.449 25 G N 0.361 109.221 108.800 0.099 0.000 2.584 25 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.229 25 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.229 25 G C -0.208 174.971 174.900 0.464 0.000 1.320 25 G CA -0.351 44.876 45.100 0.212 0.000 0.891 25 G HN 0.875 nan 8.290 nan 0.000 0.573 26 T N 0.895 115.662 114.554 0.354 0.000 2.800 26 T HA 0.245 4.594 4.350 -0.001 0.000 0.283 26 T C 1.865 176.830 174.700 0.442 0.000 0.999 26 T CA 0.533 62.823 62.100 0.317 0.000 1.176 26 T CB 1.085 70.098 68.868 0.242 0.000 0.973 26 T HN 1.070 nan 8.240 nan 0.000 0.519 27 V N 3.445 123.459 119.914 0.165 0.000 2.488 27 V HA 0.128 4.247 4.120 -0.001 0.000 0.246 27 V C 1.878 177.990 176.094 0.029 0.000 1.046 27 V CA 1.451 63.711 62.300 -0.067 0.000 1.053 27 V CB -1.707 29.928 31.823 -0.314 0.000 0.679 27 V HN 1.364 nan 8.190 nan 0.000 0.458 28 G N 0.365 109.170 108.800 0.007 0.000 2.645 28 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.246 28 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.246 28 G C -0.125 174.747 174.900 -0.047 0.000 1.322 28 G CA -0.053 45.027 45.100 -0.033 0.000 0.898 28 G HN 0.469 nan 8.290 nan 0.000 0.573 29 T N 0.554 115.080 114.554 -0.046 0.000 2.881 29 T HA 0.500 4.849 4.350 -0.001 0.000 0.291 29 T C -0.190 174.511 174.700 0.001 0.000 0.990 29 T CA -0.341 61.743 62.100 -0.027 0.000 0.976 29 T CB 1.700 70.552 68.868 -0.026 0.000 0.970 29 T HN 0.974 nan 8.240 nan 0.000 0.438 30 L N 4.788 126.017 121.223 0.009 0.000 2.360 30 L HA 0.422 4.762 4.340 -0.001 0.000 0.276 30 L C -0.585 176.305 176.870 0.033 0.000 1.121 30 L CA -0.024 54.834 54.840 0.029 0.000 0.845 30 L CB 0.007 42.084 42.059 0.030 0.000 1.143 30 L HN 0.620 nan 8.230 nan 0.000 0.452 31 L N 5.692 126.944 121.223 0.049 0.000 2.504 31 L HA 0.238 4.577 4.340 -0.001 0.000 0.249 31 L C 1.463 178.352 176.870 0.032 0.000 1.120 31 L CA -0.104 54.763 54.840 0.046 0.000 0.997 31 L CB 0.397 42.499 42.059 0.072 0.000 1.349 31 L HN 0.898 nan 8.230 nan 0.000 0.439 32 S N -0.744 114.971 115.700 0.026 0.000 2.387 32 S HA -0.222 4.247 4.470 -0.001 0.000 0.230 32 S C 1.234 175.843 174.600 0.015 0.000 1.035 32 S CA 1.408 59.621 58.200 0.022 0.000 1.014 32 S CB -0.053 63.159 63.200 0.020 0.000 0.836 32 S HN 0.556 nan 8.310 nan 0.000 0.466 33 D N 2.245 122.651 120.400 0.009 0.000 2.144 33 D HA -0.013 4.626 4.640 -0.001 0.000 0.200 33 D C 1.783 178.082 176.300 -0.003 0.000 0.978 33 D CA 1.517 55.519 54.000 0.003 0.000 0.833 33 D CB -0.276 40.524 40.800 -0.000 0.000 0.961 33 D HN 0.787 nan 8.370 nan 0.000 0.470 34 I N -1.209 119.357 120.570 -0.007 0.000 3.861 34 I HA 0.110 4.279 4.170 -0.001 0.000 0.329 34 I C -0.291 175.820 176.117 -0.010 0.000 1.321 34 I CA -0.124 61.164 61.300 -0.020 0.000 1.126 34 I CB -0.489 37.484 38.000 -0.045 0.000 1.018 34 I HN -0.235 nan 8.210 nan 0.000 0.407 35 T N -0.195 114.363 114.554 0.007 0.000 3.287 35 T HA -0.244 4.105 4.350 -0.001 0.000 0.428 35 T C 0.000 174.716 174.700 0.026 0.000 0.770 35 T CA 0.776 62.888 62.100 0.020 0.000 2.165 35 T CB -1.858 67.022 68.868 0.018 0.000 1.677 35 T HN 0.806 nan 8.240 nan 0.000 0.633 36 R N -0.154 120.370 120.500 0.040 0.000 2.740 36 R HA 0.772 5.111 4.340 -0.001 0.000 0.273 36 R C -1.196 175.158 176.300 0.090 0.000 0.998 36 R CA -1.252 54.889 56.100 0.069 0.000 0.900 36 R CB 1.483 31.825 30.300 0.070 0.000 1.223 36 R HN 0.257 nan 8.270 nan 0.000 0.466 37 L N 1.748 123.018 121.223 0.078 0.000 2.319 37 L HA 0.353 4.693 4.340 -0.001 0.000 0.281 37 L C -1.099 175.770 176.870 -0.001 0.000 1.005 37 L CA -0.406 54.446 54.840 0.021 0.000 0.828 37 L CB 1.486 43.511 42.059 -0.058 0.000 1.227 37 L HN 0.476 nan 8.230 nan 0.000 0.415 38 D N 4.636 125.030 120.400 -0.011 0.000 2.352 38 D HA 0.146 4.785 4.640 -0.001 0.000 0.245 38 D C 0.785 176.923 176.300 -0.270 0.000 1.224 38 D CA 0.085 53.950 54.000 -0.225 0.000 0.879 38 D CB 0.752 41.479 40.800 -0.121 0.000 1.057 38 D HN 0.643 nan 8.370 nan 0.000 0.491 39 L N 3.133 124.144 121.223 -0.354 0.000 2.599 39 L HA 0.257 4.596 4.340 -0.001 0.000 0.230 39 L C 1.472 178.189 176.870 -0.256 0.000 1.141 39 L CA 0.236 54.923 54.840 -0.256 0.000 0.877 39 L CB -0.863 41.048 42.059 -0.247 0.000 1.009 39 L HN 0.660 nan 8.230 nan 0.000 0.447 40 G N 0.585 109.183 108.800 -0.336 0.000 2.660 40 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.247 40 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.247 40 G C -0.550 174.174 174.900 -0.293 0.000 1.328 40 G CA -0.858 44.081 45.100 -0.269 0.000 0.884 40 G HN 0.137 nan 8.290 nan 0.000 0.531 41 K N 0.200 120.475 120.400 -0.209 0.000 2.448 41 K HA 0.165 4.485 4.320 -0.001 0.000 0.278 41 K C 1.689 178.151 176.600 -0.231 0.000 1.009 41 K CA 0.045 56.219 56.287 -0.188 0.000 0.995 41 K CB 0.815 33.244 32.500 -0.119 0.000 0.917 41 K HN 0.569 nan 8.250 nan 0.000 0.481 42 R N 2.825 123.174 120.500 -0.252 0.000 2.105 42 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 42 R C 1.994 178.191 176.300 -0.171 0.000 1.135 42 R CA 1.654 57.558 56.100 -0.328 0.000 0.967 42 R CB -0.286 29.881 30.300 -0.221 0.000 0.861 42 R HN 0.766 nan 8.270 nan 0.000 0.442 43 I N -1.575 118.939 120.570 -0.094 0.000 2.700 43 I HA -0.162 4.007 4.170 -0.001 0.000 0.261 43 I C 1.147 177.237 176.117 -0.045 0.000 1.219 43 I CA 1.209 62.483 61.300 -0.043 0.000 1.463 43 I CB -0.222 37.759 38.000 -0.031 0.000 1.092 43 I HN 0.069 nan 8.210 nan 0.000 0.452 44 L N 1.602 122.779 121.223 -0.076 0.000 2.645 44 L HA 0.142 4.481 4.340 -0.001 0.000 0.234 44 L C -0.261 176.577 176.870 -0.052 0.000 1.165 44 L CA 0.001 54.805 54.840 -0.060 0.000 0.944 44 L CB -0.927 41.091 42.059 -0.069 0.000 1.149 44 L HN 0.205 nan 8.230 nan 0.000 0.446 45 D N 0.419 120.792 120.400 -0.044 0.000 2.803 45 D HA -0.118 4.521 4.640 -0.001 0.000 0.233 45 D C -2.058 174.235 176.300 -0.013 0.000 1.182 45 D CA 0.354 54.355 54.000 0.000 0.000 0.726 45 D CB -0.486 40.310 40.800 -0.007 0.000 0.987 45 D HN 0.248 nan 8.370 nan 0.000 0.412 46 P HA 0.192 nan 4.420 nan 0.000 0.271 46 P C -0.213 177.152 177.300 0.107 0.000 1.216 46 P CA 0.183 63.279 63.100 -0.006 0.000 0.776 46 P CB 0.885 32.521 31.700 -0.107 0.000 0.881 47 R N 1.080 121.655 120.500 0.123 0.000 2.535 47 R HA 0.746 5.085 4.340 -0.001 0.000 0.274 47 R C -0.269 176.138 176.300 0.177 0.000 1.090 47 R CA -0.624 55.555 56.100 0.131 0.000 0.930 47 R CB 2.484 32.787 30.300 0.005 0.000 1.223 47 R HN 0.804 nan 8.270 nan 0.000 0.441 48 G N 1.939 110.839 108.800 0.167 0.000 2.342 48 G HA2 0.425 4.384 3.960 -0.001 0.000 0.297 48 G HA3 0.425 4.384 3.960 -0.001 0.000 0.297 48 G C -1.742 172.928 174.900 -0.384 0.000 1.313 48 G CA -0.752 44.295 45.100 -0.089 0.000 0.830 48 G HN 0.341 nan 8.290 nan 0.000 0.506 49 I N 0.180 120.213 120.570 -0.895 0.000 2.545 49 I HA 0.574 4.743 4.170 -0.001 0.000 0.292 49 I C -1.347 174.069 176.117 -1.167 0.000 1.040 49 I CA -0.785 60.070 61.300 -0.741 0.000 1.068 49 I CB 2.228 39.965 38.000 -0.438 0.000 1.251 49 I HN 0.479 nan 8.210 nan 0.000 0.424 50 Y N 3.788 124.051 120.300 -0.062 0.000 2.524 50 Y HA 0.596 5.146 4.550 -0.001 0.000 0.347 50 Y C -0.339 175.555 175.900 -0.011 0.000 1.005 50 Y CA -0.907 57.179 58.100 -0.023 0.000 1.025 50 Y CB 1.903 40.390 38.460 0.045 0.000 1.275 50 Y HN 0.444 nan 8.280 nan 0.000 0.460 51 R N 1.408 121.984 120.500 0.126 0.000 2.494 51 R HA 0.774 5.113 4.340 -0.001 0.000 0.305 51 R C -1.784 174.573 176.300 0.096 0.000 0.959 51 R CA -0.346 55.800 56.100 0.078 0.000 0.864 51 R CB 0.985 31.302 30.300 0.028 0.000 1.159 51 R HN 0.864 nan 8.270 nan 0.000 0.446 52 c N 4.606 123.252 118.600 0.076 0.000 2.273 52 c HA 0.460 5.029 4.570 -0.001 0.000 0.328 52 c C -0.007 174.111 174.090 0.047 0.000 1.275 52 c CA -0.723 55.646 56.329 0.066 0.000 1.704 52 c CB -0.018 42.527 42.510 0.059 0.000 2.326 52 c HN 0.825 nan 8.230 nan 0.000 0.517 63 S N -0.221 115.493 115.700 0.023 0.000 2.570 63 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 63 S C -1.607 173.010 174.600 0.029 0.000 1.149 63 S CA -0.259 57.955 58.200 0.024 0.000 0.837 63 S CB 2.235 65.451 63.200 0.028 0.000 1.124 63 S HN 0.544 nan 8.310 nan 0.000 0.465 64 T N 1.849 116.417 114.554 0.023 0.000 2.886 64 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 64 T C -1.359 173.362 174.700 0.036 0.000 1.012 64 T CA -0.494 61.620 62.100 0.023 0.000 0.982 64 T CB 1.593 70.454 68.868 -0.012 0.000 1.018 64 T HN 0.570 nan 8.240 nan 0.000 0.451 65 V N 3.121 123.077 119.914 0.071 0.000 2.656 65 V HA 0.603 4.722 4.120 -0.001 0.000 0.307 65 V C -1.071 175.087 176.094 0.106 0.000 1.051 65 V CA -0.682 61.674 62.300 0.094 0.000 0.893 65 V CB 1.896 33.800 31.823 0.134 0.000 0.999 65 V HN 0.925 nan 8.190 nan 0.000 0.426 66 Q N 4.876 124.719 119.800 0.073 0.000 2.347 66 Q HA 0.609 4.948 4.340 -0.001 0.000 0.262 66 Q C -1.573 174.512 176.000 0.142 0.000 0.980 66 Q CA -0.533 55.308 55.803 0.064 0.000 0.867 66 Q CB 1.892 30.637 28.738 0.012 0.000 1.242 66 Q HN 0.677 nan 8.270 nan 0.000 0.453 67 V N 3.998 124.054 119.914 0.238 0.000 2.509 67 V HA 0.242 4.361 4.120 -0.001 0.000 0.284 67 V C -0.723 175.525 176.094 0.256 0.000 1.047 67 V CA -0.382 62.083 62.300 0.274 0.000 0.952 67 V CB 1.118 33.179 31.823 0.397 0.000 0.988 67 V HN 0.781 nan 8.190 nan 0.000 0.469 68 H N 3.901 123.013 119.070 0.069 0.000 3.177 68 H HA 0.490 5.045 4.556 -0.001 0.000 0.314 68 H C -1.615 173.675 175.328 -0.063 0.000 1.059 68 H CA -0.299 55.772 56.048 0.039 0.000 1.515 68 H CB 0.639 30.395 29.762 -0.010 0.000 1.672 68 H HN 0.589 nan 8.280 nan 0.000 0.514 69 Y N 3.387 123.585 120.300 -0.170 0.000 2.360 69 Y HA 0.483 5.032 4.550 -0.001 0.000 0.337 69 Y C 0.392 176.202 175.900 -0.150 0.000 1.039 69 Y CA -0.723 57.325 58.100 -0.087 0.000 1.109 69 Y CB 1.453 39.878 38.460 -0.058 0.000 1.201 69 Y HN 0.445 nan 8.280 nan 0.000 0.458 70 R N 4.539 125.081 120.500 0.070 0.000 2.818 70 R HA 0.188 4.527 4.340 -0.001 0.000 0.258 70 R C -0.718 175.625 176.300 0.071 0.000 1.797 70 R CA -0.069 56.061 56.100 0.051 0.000 1.532 70 R CB 0.318 30.668 30.300 0.083 0.000 1.413 70 R HN 0.797 nan 8.270 nan 0.000 0.622 71 M N 0.572 120.223 119.600 0.086 0.000 2.561 71 M HA 0.091 4.570 4.480 -0.001 0.000 0.238 71 M C 0.739 177.067 176.300 0.046 0.000 1.131 71 M CA 0.191 55.537 55.300 0.076 0.000 1.046 71 M CB -1.350 31.306 32.600 0.092 0.000 1.532 71 M HN 0.499 nan 8.290 nan 0.000 0.497 72 C N 0.000 119.322 119.300 0.037 0.000 0.000 72 C HA 0.000 4.459 4.460 -0.001 0.000 0.000 72 C CA 0.000 59.034 59.018 0.026 0.000 0.000 72 C CB 0.000 27.756 27.740 0.026 0.000 0.000 72 C HN 0.000 nan 8.230 nan 0.000 0.000