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 3izr_1_u DATA FIRST_RESID 6 DATA SEQUENCE VACTLAALIL HDDGIPITSE KIATVVKAAG IKVEAYWPAL FAKLLEKRSV DATA SEQUENCE DDLILSVG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.042 176.094 -0.087 0.000 1.182 6 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 6 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 7 A N 0.745 123.497 122.820 -0.112 0.000 1.933 7 A HA -0.158 4.162 4.320 0.000 0.000 0.218 7 A C 2.068 179.536 177.584 -0.193 0.000 1.175 7 A CA 2.512 54.472 52.037 -0.129 0.000 0.628 7 A CB -0.550 18.376 19.000 -0.124 0.000 0.814 7 A HN 1.035 nan 8.150 nan 0.000 0.444 8 C N -0.218 118.925 119.300 -0.262 0.000 2.429 8 C HA -0.099 4.361 4.460 0.000 0.000 0.277 8 C C 3.329 177.849 174.990 -0.783 0.000 1.262 8 C CA 2.105 60.818 59.018 -0.509 0.000 1.733 8 C CB -1.325 26.155 27.740 -0.434 0.000 2.010 8 C HN 0.786 nan 8.230 nan 0.000 0.483 9 T N -0.751 113.560 114.554 -0.405 0.000 2.777 9 T HA -0.101 4.249 4.350 0.000 0.000 0.266 9 T C 1.772 176.416 174.700 -0.094 0.000 1.040 9 T CA 1.234 63.245 62.100 -0.148 0.000 1.141 9 T CB -0.467 68.446 68.868 0.075 0.000 0.868 9 T HN 0.338 nan 8.240 nan 0.000 0.444 10 L N 1.486 122.651 121.223 -0.097 0.000 2.083 10 L HA 0.055 4.395 4.340 0.000 0.000 0.209 10 L C 3.254 180.082 176.870 -0.070 0.000 1.083 10 L CA 1.943 56.748 54.840 -0.059 0.000 0.752 10 L CB -1.791 40.236 42.059 -0.053 0.000 0.899 10 L HN 0.472 nan 8.230 nan 0.000 0.433 11 A N -0.109 122.631 122.820 -0.133 0.000 1.902 11 A HA -0.148 4.172 4.320 0.000 0.000 0.217 11 A C 2.540 180.080 177.584 -0.073 0.000 1.181 11 A CA 1.778 53.745 52.037 -0.118 0.000 0.623 11 A CB -0.516 18.380 19.000 -0.173 0.000 0.818 11 A HN 0.409 nan 8.150 nan 0.000 0.443 12 A N -0.640 122.124 122.820 -0.092 0.000 1.877 12 A HA 0.016 4.336 4.320 0.000 0.000 0.216 12 A C 2.029 179.691 177.584 0.130 0.000 1.186 12 A CA 1.660 53.756 52.037 0.099 0.000 0.620 12 A CB -0.551 18.645 19.000 0.327 0.000 0.822 12 A HN 0.397 nan 8.150 nan 0.000 0.443 13 L N -0.947 120.335 121.223 0.097 0.000 2.046 13 L HA -0.110 4.230 4.340 0.000 0.000 0.208 13 L C 2.312 179.235 176.870 0.088 0.000 1.077 13 L CA 1.418 56.320 54.840 0.103 0.000 0.747 13 L CB -0.628 41.473 42.059 0.070 0.000 0.896 13 L HN 0.448 nan 8.230 nan 0.000 0.432 14 I N -0.966 119.630 120.570 0.044 0.000 2.226 14 I HA -0.266 3.904 4.170 0.000 0.000 0.245 14 I C 2.233 178.366 176.117 0.028 0.000 1.100 14 I CA 1.492 62.808 61.300 0.026 0.000 1.374 14 I CB -0.160 37.842 38.000 0.002 0.000 1.057 14 I HN 0.121 nan 8.210 nan 0.000 0.413 15 L N -0.690 120.558 121.223 0.042 0.000 2.046 15 L HA -0.264 4.076 4.340 0.000 0.000 0.208 15 L C 2.603 179.500 176.870 0.044 0.000 1.077 15 L CA 1.790 56.655 54.840 0.041 0.000 0.747 15 L CB -0.982 41.114 42.059 0.062 0.000 0.896 15 L HN 0.348 nan 8.230 nan 0.000 0.432 16 H N -0.253 118.836 119.070 0.032 0.000 2.389 16 H HA -0.191 4.365 4.556 0.000 0.000 0.299 16 H C 1.983 177.323 175.328 0.019 0.000 1.081 16 H CA 1.732 57.797 56.048 0.028 0.000 1.345 16 H CB 0.027 29.810 29.762 0.035 0.000 1.393 16 H HN 0.188 nan 8.280 nan 0.000 0.520 17 D N -0.086 120.302 120.400 -0.019 0.000 2.117 17 D HA -0.134 4.506 4.640 0.000 0.000 0.197 17 D C 1.393 177.645 176.300 -0.080 0.000 0.987 17 D CA 1.205 55.181 54.000 -0.040 0.000 0.829 17 D CB -0.232 40.580 40.800 0.019 0.000 0.961 17 D HN 0.415 nan 8.370 nan 0.000 0.460 18 D N -0.886 119.476 120.400 -0.063 0.000 2.219 18 D HA 0.019 4.659 4.640 0.000 0.000 0.205 18 D C 1.436 177.686 176.300 -0.084 0.000 0.970 18 D CA 1.404 55.370 54.000 -0.056 0.000 0.851 18 D CB 0.049 40.829 40.800 -0.033 0.000 0.943 18 D HN 0.388 nan 8.370 nan 0.000 0.488 19 G N 0.611 109.325 108.800 -0.143 0.000 2.131 19 G HA2 -0.239 3.721 3.960 0.000 0.000 0.201 19 G HA3 -0.239 3.721 3.960 0.000 0.000 0.201 19 G C 0.128 174.970 174.900 -0.096 0.000 1.000 19 G CA -0.020 44.981 45.100 -0.165 0.000 0.680 19 G HN 0.380 nan 8.290 nan 0.000 0.514 20 I N 1.372 121.905 120.570 -0.061 0.000 2.562 20 I HA 0.550 4.721 4.170 0.000 0.000 0.301 20 I C -1.862 174.267 176.117 0.021 0.000 1.003 20 I CA -2.878 58.413 61.300 -0.015 0.000 1.127 20 I CB 2.102 40.098 38.000 -0.007 0.000 1.304 20 I HN -0.114 nan 8.210 nan 0.000 0.446 21 P HA 0.203 nan 4.420 nan 0.000 0.271 21 P C -0.782 176.562 177.300 0.073 0.000 1.218 21 P CA 0.106 63.243 63.100 0.061 0.000 0.780 21 P CB 0.549 32.276 31.700 0.046 0.000 0.901 22 I N 1.680 122.309 120.570 0.098 0.000 2.256 22 I HA 0.179 4.349 4.170 0.000 0.000 0.294 22 I C 1.065 177.241 176.117 0.099 0.000 1.127 22 I CA 0.384 61.756 61.300 0.120 0.000 1.247 22 I CB 0.137 38.239 38.000 0.171 0.000 1.460 22 I HN 0.280 nan 8.210 nan 0.000 0.511 23 T N 2.075 116.677 114.554 0.080 0.000 2.831 23 T HA 0.187 4.537 4.350 0.000 0.000 0.287 23 T C 0.982 175.720 174.700 0.063 0.000 1.070 23 T CA -0.303 61.834 62.100 0.063 0.000 1.010 23 T CB 2.053 70.946 68.868 0.042 0.000 1.264 23 T HN 0.398 nan 8.240 nan 0.000 0.532 24 S N -0.006 115.724 115.700 0.051 0.000 2.368 24 S HA -0.089 4.381 4.470 0.000 0.000 0.225 24 S C 1.602 176.223 174.600 0.035 0.000 1.030 24 S CA 2.306 60.534 58.200 0.046 0.000 0.999 24 S CB -0.514 62.709 63.200 0.038 0.000 0.844 24 S HN 0.709 nan 8.310 nan 0.000 0.459 25 E N 0.424 120.641 120.200 0.029 0.000 2.031 25 E HA -0.162 4.188 4.350 0.000 0.000 0.193 25 E C 2.218 178.829 176.600 0.019 0.000 0.994 25 E CA 1.387 57.800 56.400 0.022 0.000 0.800 25 E CB -0.107 29.604 29.700 0.019 0.000 0.752 25 E HN 0.320 nan 8.360 nan 0.000 0.447 26 K N 0.869 121.283 120.400 0.023 0.000 2.057 26 K HA -0.075 4.245 4.320 0.000 0.000 0.207 26 K C 2.027 178.635 176.600 0.013 0.000 1.049 26 K CA 0.736 57.034 56.287 0.019 0.000 0.931 26 K CB -0.255 32.261 32.500 0.026 0.000 0.714 26 K HN 0.117 nan 8.250 nan 0.000 0.440 27 I N 0.168 120.750 120.570 0.020 0.000 2.226 27 I HA -0.284 3.886 4.170 0.000 0.000 0.245 27 I C 1.921 178.031 176.117 -0.013 0.000 1.100 27 I CA 1.217 62.515 61.300 -0.004 0.000 1.374 27 I CB -0.105 37.895 38.000 -0.000 0.000 1.057 27 I HN 0.188 nan 8.210 nan 0.000 0.413 28 A N -0.620 122.202 122.820 0.003 0.000 1.902 28 A HA -0.255 4.065 4.320 0.000 0.000 0.217 28 A C 2.398 179.980 177.584 -0.004 0.000 1.181 28 A CA 2.443 54.482 52.037 0.003 0.000 0.623 28 A CB -1.253 17.756 19.000 0.014 0.000 0.818 28 A HN 0.465 nan 8.150 nan 0.000 0.443 29 T N -0.899 113.654 114.554 -0.002 0.000 2.746 29 T HA -0.107 4.243 4.350 0.000 0.000 0.267 29 T C 1.796 176.489 174.700 -0.012 0.000 1.039 29 T CA 1.786 63.883 62.100 -0.005 0.000 1.142 29 T CB -0.389 68.478 68.868 -0.002 0.000 0.866 29 T HN 0.125 nan 8.240 nan 0.000 0.444 30 V N 1.098 121.002 119.914 -0.017 0.000 2.343 30 V HA -0.103 4.017 4.120 0.000 0.000 0.247 30 V C 2.708 178.782 176.094 -0.034 0.000 1.051 30 V CA 1.411 63.696 62.300 -0.025 0.000 1.036 30 V CB -0.654 31.151 31.823 -0.030 0.000 0.654 30 V HN 0.345 nan 8.190 nan 0.000 0.451 31 V N -0.144 119.746 119.914 -0.039 0.000 2.295 31 V HA -0.298 3.822 4.120 0.000 0.000 0.246 31 V C 2.464 178.538 176.094 -0.033 0.000 1.049 31 V CA 2.168 64.441 62.300 -0.045 0.000 1.024 31 V CB -0.673 31.122 31.823 -0.046 0.000 0.648 31 V HN 0.540 nan 8.190 nan 0.000 0.447 32 K N 0.126 120.513 120.400 -0.022 0.000 2.057 32 K HA -0.119 4.201 4.320 0.000 0.000 0.207 32 K C 2.290 178.880 176.600 -0.018 0.000 1.049 32 K CA 1.439 57.716 56.287 -0.017 0.000 0.931 32 K CB -0.443 32.052 32.500 -0.009 0.000 0.714 32 K HN 0.476 nan 8.250 nan 0.000 0.440 33 A N 1.495 124.304 122.820 -0.018 0.000 1.933 33 A HA -0.138 4.182 4.320 0.000 0.000 0.218 33 A C 2.354 179.925 177.584 -0.021 0.000 1.175 33 A CA 1.842 53.868 52.037 -0.018 0.000 0.628 33 A CB -0.681 18.309 19.000 -0.017 0.000 0.814 33 A HN 0.341 nan 8.150 nan 0.000 0.444 34 A N -1.894 120.909 122.820 -0.028 0.000 1.972 34 A HA 0.290 4.610 4.320 0.000 0.000 0.219 34 A C 2.129 179.695 177.584 -0.031 0.000 1.169 34 A CA 1.881 53.899 52.037 -0.032 0.000 0.635 34 A CB -0.897 18.077 19.000 -0.042 0.000 0.810 34 A HN 1.953 nan 8.150 nan 0.000 0.446 35 G N -1.818 106.965 108.800 -0.029 0.000 2.163 35 G HA2 -0.183 3.777 3.960 0.000 0.000 0.213 35 G HA3 -0.183 3.777 3.960 0.000 0.000 0.213 35 G C 0.217 175.098 174.900 -0.032 0.000 0.991 35 G CA 0.079 45.164 45.100 -0.026 0.000 0.653 35 G HN 0.808 nan 8.290 nan 0.000 0.518 36 I N 1.073 121.619 120.570 -0.040 0.000 2.428 36 I HA 0.474 4.644 4.170 0.000 0.000 0.289 36 I C 0.650 176.741 176.117 -0.043 0.000 1.019 36 I CA -0.929 60.340 61.300 -0.052 0.000 1.351 36 I CB 0.677 38.634 38.000 -0.072 0.000 1.412 36 I HN -0.100 nan 8.210 nan 0.000 0.513 37 K N 5.862 126.237 120.400 -0.042 0.000 2.355 37 K HA 0.166 4.486 4.320 0.000 0.000 0.270 37 K C -0.978 175.613 176.600 -0.015 0.000 1.003 37 K CA -0.187 56.086 56.287 -0.023 0.000 0.957 37 K CB 1.056 33.544 32.500 -0.020 0.000 0.939 37 K HN 0.445 nan 8.250 nan 0.000 0.482 38 V N 4.445 124.364 119.914 0.010 0.000 2.583 38 V HA 0.116 4.236 4.120 0.000 0.000 0.287 38 V C 0.228 176.365 176.094 0.072 0.000 1.051 38 V CA -0.162 62.157 62.300 0.033 0.000 1.010 38 V CB 1.159 33.004 31.823 0.036 0.000 0.988 38 V HN 0.609 nan 8.190 nan 0.000 0.478 39 E N 2.748 123.023 120.200 0.125 0.000 2.216 39 E HA 0.482 4.832 4.350 0.000 0.000 0.260 39 E C 0.644 177.407 176.600 0.272 0.000 0.880 39 E CA -0.383 56.166 56.400 0.248 0.000 0.765 39 E CB 1.952 31.884 29.700 0.387 0.000 1.174 39 E HN 0.652 nan 8.360 nan 0.000 0.417 40 A N 3.227 126.176 122.820 0.215 0.000 1.902 40 A HA -0.233 4.087 4.320 0.000 0.000 0.217 40 A C 1.791 179.461 177.584 0.144 0.000 1.181 40 A CA 1.275 53.404 52.037 0.154 0.000 0.623 40 A CB -0.516 18.556 19.000 0.120 0.000 0.818 40 A HN 0.646 nan 8.150 nan 0.000 0.443 41 Y N -0.747 119.593 120.300 0.067 0.000 2.181 41 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 41 Y C 2.343 178.228 175.900 -0.026 0.000 1.146 41 Y CA 1.458 59.509 58.100 -0.081 0.000 1.164 41 Y CB -0.295 37.964 38.460 -0.336 0.000 0.982 41 Y HN 0.472 nan 8.280 nan 0.000 0.515 42 W N 0.561 121.821 121.300 -0.067 0.000 2.355 42 W HA -0.137 4.523 4.660 0.000 0.000 0.309 42 W C -0.386 176.101 176.519 -0.052 0.000 1.206 42 W CA 1.621 58.921 57.345 -0.075 0.000 1.284 42 W CB -2.079 27.397 29.460 0.027 0.000 1.145 42 W HN 0.167 nan 8.180 nan 0.000 0.502 43 P HA -0.129 nan 4.420 nan 0.000 0.217 43 P C 1.590 178.942 177.300 0.088 0.000 1.150 43 P CA 2.718 65.906 63.100 0.146 0.000 0.832 43 P CB -0.333 31.423 31.700 0.093 0.000 0.787 44 A N -0.121 122.677 122.820 -0.036 0.000 1.902 44 A HA -0.154 4.166 4.320 0.000 0.000 0.217 44 A C 2.276 179.740 177.584 -0.200 0.000 1.181 44 A CA 1.275 53.247 52.037 -0.108 0.000 0.623 44 A CB -1.638 17.284 19.000 -0.130 0.000 0.818 44 A HN 0.183 nan 8.150 nan 0.000 0.443 45 L N -2.042 118.941 121.223 -0.400 0.000 2.046 45 L HA -0.126 4.214 4.340 0.000 0.000 0.208 45 L C 2.377 179.161 176.870 -0.144 0.000 1.077 45 L CA 1.865 56.493 54.840 -0.352 0.000 0.747 45 L CB -0.302 41.454 42.059 -0.505 0.000 0.896 45 L HN 0.435 nan 8.230 nan 0.000 0.432 46 F N 0.518 120.401 119.950 -0.112 0.000 2.102 46 F HA -0.207 4.320 4.527 0.000 0.000 0.298 46 F C 2.403 178.181 175.800 -0.037 0.000 1.105 46 F CA 1.529 59.505 58.000 -0.040 0.000 1.239 46 F CB -0.393 38.606 39.000 -0.001 0.000 0.991 46 F HN 0.137 nan 8.300 nan 0.000 0.474 47 A N -0.112 122.716 122.820 0.013 0.000 1.902 47 A HA -0.241 4.079 4.320 0.000 0.000 0.217 47 A C 2.284 179.799 177.584 -0.115 0.000 1.181 47 A CA 1.889 53.909 52.037 -0.027 0.000 0.623 47 A CB -0.831 18.193 19.000 0.040 0.000 0.818 47 A HN 0.442 nan 8.150 nan 0.000 0.443 48 K N -0.514 119.815 120.400 -0.118 0.000 2.057 48 K HA -0.063 4.257 4.320 0.000 0.000 0.207 48 K C 1.977 178.490 176.600 -0.145 0.000 1.049 48 K CA 1.348 57.568 56.287 -0.112 0.000 0.931 48 K CB -0.274 32.169 32.500 -0.095 0.000 0.714 48 K HN 0.492 nan 8.250 nan 0.000 0.440 49 L N 0.813 121.907 121.223 -0.214 0.000 2.046 49 L HA -0.189 4.151 4.340 0.000 0.000 0.208 49 L C 1.938 178.652 176.870 -0.260 0.000 1.077 49 L CA 1.038 55.737 54.840 -0.235 0.000 0.747 49 L CB -0.102 41.777 42.059 -0.300 0.000 0.896 49 L HN 0.195 nan 8.230 nan 0.000 0.432 50 L N 0.088 121.094 121.223 -0.362 0.000 2.201 50 L HA -0.079 4.261 4.340 0.000 0.000 0.212 50 L C 1.103 177.884 176.870 -0.149 0.000 1.105 50 L CA 0.698 55.372 54.840 -0.277 0.000 0.775 50 L CB -0.698 41.166 42.059 -0.324 0.000 0.913 50 L HN 0.231 nan 8.230 nan 0.000 0.440 51 E N 0.933 121.061 120.200 -0.120 0.000 2.481 51 E HA -0.136 4.214 4.350 0.000 0.000 0.263 51 E C 0.963 177.522 176.600 -0.067 0.000 0.992 51 E CA 0.424 56.780 56.400 -0.074 0.000 0.938 51 E CB 0.147 29.811 29.700 -0.061 0.000 0.933 51 E HN 0.125 nan 8.360 nan 0.000 0.453 52 K N 1.350 121.721 120.400 -0.048 0.000 3.341 52 K HA -0.286 4.034 4.320 0.000 0.000 0.305 52 K C -0.592 175.979 176.600 -0.048 0.000 1.270 52 K CA 1.050 57.312 56.287 -0.041 0.000 0.897 52 K CB -0.640 31.838 32.500 -0.037 0.000 1.264 52 K HN 0.619 nan 8.250 nan 0.000 0.468 53 R N 0.731 121.195 120.500 -0.059 0.000 2.532 53 R HA 0.251 4.591 4.340 0.000 0.000 0.295 53 R C -0.708 175.552 176.300 -0.066 0.000 0.968 53 R CA -0.098 55.962 56.100 -0.067 0.000 0.916 53 R CB 1.687 31.933 30.300 -0.090 0.000 1.124 53 R HN 0.099 nan 8.270 nan 0.000 0.463 54 S N 3.524 119.187 115.700 -0.062 0.000 2.503 54 S HA 0.029 4.499 4.470 0.000 0.000 0.317 54 S C 1.574 176.114 174.600 -0.100 0.000 1.162 54 S CA -0.467 57.690 58.200 -0.071 0.000 1.124 54 S CB 0.009 63.181 63.200 -0.048 0.000 1.207 54 S HN 0.509 nan 8.310 nan 0.000 0.538 55 V N 2.678 122.492 119.914 -0.166 0.000 2.407 55 V HA -0.105 4.015 4.120 0.000 0.000 0.248 55 V C 1.874 177.880 176.094 -0.147 0.000 1.055 55 V CA 1.782 63.966 62.300 -0.193 0.000 1.049 55 V CB -0.742 30.871 31.823 -0.350 0.000 0.662 55 V HN 0.727 nan 8.190 nan 0.000 0.455 56 D N 0.713 121.027 120.400 -0.144 0.000 2.092 56 D HA -0.198 4.442 4.640 0.000 0.000 0.193 56 D C 1.936 178.213 176.300 -0.039 0.000 0.994 56 D CA 2.001 55.960 54.000 -0.069 0.000 0.828 56 D CB -0.264 40.513 40.800 -0.039 0.000 0.963 56 D HN 0.526 nan 8.370 nan 0.000 0.450 57 D N 0.891 121.268 120.400 -0.039 0.000 2.117 57 D HA -0.092 4.548 4.640 0.000 0.000 0.198 57 D C 2.363 178.649 176.300 -0.024 0.000 0.982 57 D CA 0.224 54.209 54.000 -0.026 0.000 0.828 57 D CB -0.205 40.581 40.800 -0.024 0.000 0.967 57 D HN 0.166 nan 8.370 nan 0.000 0.464 58 L N 0.924 122.127 121.223 -0.033 0.000 2.046 58 L HA -0.145 4.195 4.340 0.000 0.000 0.208 58 L C 2.364 179.225 176.870 -0.015 0.000 1.077 58 L CA 0.923 55.748 54.840 -0.025 0.000 0.747 58 L CB -0.191 41.850 42.059 -0.030 0.000 0.896 58 L HN -0.072 nan 8.230 nan 0.000 0.432 59 I N -0.315 120.246 120.570 -0.015 0.000 2.381 59 I HA -0.349 3.821 4.170 0.000 0.000 0.255 59 I C 2.185 178.304 176.117 0.003 0.000 1.140 59 I CA 1.427 62.725 61.300 -0.002 0.000 1.404 59 I CB -0.166 37.834 38.000 -0.000 0.000 1.075 59 I HN 0.355 nan 8.210 nan 0.000 0.433 60 L N -1.283 119.940 121.223 0.000 0.000 2.585 60 L HA 0.092 4.432 4.340 0.000 0.000 0.226 60 L C 1.556 178.427 176.870 0.003 0.000 1.113 60 L CA 0.047 54.889 54.840 0.003 0.000 0.876 60 L CB 0.307 42.367 42.059 0.002 0.000 1.072 60 L HN 0.146 nan 8.230 nan 0.000 0.468 61 S N -1.459 114.242 115.700 0.002 0.000 3.006 61 S HA 0.397 4.867 4.470 0.000 0.000 0.225 61 S C 0.577 175.179 174.600 0.004 0.000 1.097 61 S CA 0.224 58.425 58.200 0.002 0.000 1.260 61 S CB 1.223 64.422 63.200 -0.001 0.000 1.085 61 S HN 0.012 nan 8.310 nan 0.000 0.568 62 V N 0.280 120.196 119.914 0.003 0.000 6.326 62 V HA 0.229 4.349 4.120 0.000 0.000 0.633 62 V C 0.089 176.187 176.094 0.005 0.000 1.762 62 V CA 0.378 62.681 62.300 0.005 0.000 3.089 62 V CB -1.743 30.084 31.823 0.007 0.000 0.193 62 V HN 1.590 nan 8.190 nan 0.000 0.858 63 G N 0.000 108.803 108.800 0.004 0.000 5.446 63 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 63 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 63 G CA 0.000 45.103 45.100 0.004 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925