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 2ota_1_B DATA FIRST_RESID 9 DATA SEQUENCE NERVEKIIQD LLDVLVKEEV TPDLALXCLG NAVTNIIAQV PESKRVAVVD DATA SEQUENCE NFTKALKQSV L 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.512 175.510 0.003 0.000 1.280 9 N CA 0.000 53.052 53.050 0.004 0.000 0.885 9 N CB 0.000 38.490 38.487 0.005 0.000 1.341 10 E N -0.668 119.534 120.200 0.004 0.000 2.921 10 E HA 0.276 4.626 4.350 0.000 0.000 0.203 10 E C 1.128 177.731 176.600 0.005 0.000 0.975 10 E CA 0.597 57.000 56.400 0.004 0.000 1.225 10 E CB -0.185 29.517 29.700 0.003 0.000 1.048 10 E HN 0.734 nan 8.360 nan 0.000 0.477 11 R N 0.208 120.711 120.500 0.005 0.000 2.170 11 R HA -0.135 4.206 4.340 0.000 0.000 0.242 11 R C 1.744 178.048 176.300 0.008 0.000 1.145 11 R CA 1.923 58.027 56.100 0.006 0.000 0.984 11 R CB -0.594 29.710 30.300 0.006 0.000 0.869 11 R HN 0.326 nan 8.270 nan 0.000 0.455 12 V N 1.430 121.349 119.914 0.008 0.000 2.261 12 V HA -0.220 3.901 4.120 0.000 0.000 0.246 12 V C 2.296 178.395 176.094 0.009 0.000 1.047 12 V CA 1.962 64.268 62.300 0.011 0.000 1.015 12 V CB -0.475 31.354 31.823 0.010 0.000 0.642 12 V HN 0.353 nan 8.190 nan 0.000 0.446 13 E N 0.648 120.852 120.200 0.007 0.000 2.097 13 E HA -0.256 4.094 4.350 0.000 0.000 0.196 13 E C 2.470 179.073 176.600 0.006 0.000 1.000 13 E CA 2.220 58.623 56.400 0.005 0.000 0.804 13 E CB -0.519 29.183 29.700 0.003 0.000 0.740 13 E HN 0.716 nan 8.360 nan 0.000 0.454 14 K N 1.206 121.609 120.400 0.006 0.000 2.026 14 K HA -0.093 4.227 4.320 0.000 0.000 0.208 14 K C 2.246 178.851 176.600 0.008 0.000 1.048 14 K CA 1.491 57.782 56.287 0.006 0.000 0.929 14 K CB -1.018 31.486 32.500 0.005 0.000 0.713 14 K HN 0.134 nan 8.250 nan 0.000 0.439 15 I N 0.260 120.836 120.570 0.010 0.000 2.179 15 I HA -0.208 3.962 4.170 0.000 0.000 0.242 15 I C 2.549 178.674 176.117 0.014 0.000 1.088 15 I CA 1.355 62.663 61.300 0.012 0.000 1.357 15 I CB -0.284 37.724 38.000 0.014 0.000 1.051 15 I HN 0.239 nan 8.210 nan 0.000 0.409 16 I N 0.318 120.896 120.570 0.014 0.000 2.151 16 I HA -0.348 3.822 4.170 0.000 0.000 0.243 16 I C 2.688 178.813 176.117 0.012 0.000 1.080 16 I CA 1.439 62.748 61.300 0.015 0.000 1.339 16 I CB -0.383 37.624 38.000 0.012 0.000 1.039 16 I HN 0.289 nan 8.210 nan 0.000 0.409 17 Q N 0.968 120.774 119.800 0.009 0.000 2.124 17 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 17 Q C 1.656 177.661 176.000 0.008 0.000 0.977 17 Q CA 1.779 57.586 55.803 0.007 0.000 0.850 17 Q CB -0.253 28.489 28.738 0.006 0.000 0.901 17 Q HN 0.398 nan 8.270 nan 0.000 0.429 18 D N -0.623 119.783 120.400 0.009 0.000 2.178 18 D HA -0.109 4.531 4.640 0.000 0.000 0.201 18 D C 1.732 178.037 176.300 0.010 0.000 0.980 18 D CA 0.774 54.779 54.000 0.008 0.000 0.842 18 D CB -0.025 40.780 40.800 0.008 0.000 0.948 18 D HN 0.304 nan 8.370 nan 0.000 0.472 19 L N -0.105 121.126 121.223 0.013 0.000 2.072 19 L HA -0.081 4.259 4.340 0.000 0.000 0.205 19 L C 2.417 179.295 176.870 0.014 0.000 1.079 19 L CA 0.613 55.463 54.840 0.015 0.000 0.752 19 L CB -0.288 41.784 42.059 0.021 0.000 0.906 19 L HN 0.038 nan 8.230 nan 0.000 0.436 20 L N -0.596 120.635 121.223 0.013 0.000 2.141 20 L HA -0.177 4.163 4.340 0.000 0.000 0.209 20 L C 2.112 178.987 176.870 0.008 0.000 1.094 20 L CA 0.716 55.562 54.840 0.011 0.000 0.763 20 L CB -0.563 41.502 42.059 0.009 0.000 0.908 20 L HN 0.256 nan 8.230 nan 0.000 0.437 21 D N -0.195 120.210 120.400 0.008 0.000 2.144 21 D HA -0.141 4.500 4.640 0.000 0.000 0.199 21 D C 2.344 178.647 176.300 0.006 0.000 0.984 21 D CA 1.044 55.048 54.000 0.006 0.000 0.834 21 D CB -0.078 40.725 40.800 0.005 0.000 0.955 21 D HN 0.107 nan 8.370 nan 0.000 0.465 22 V N 1.191 121.109 119.914 0.007 0.000 2.295 22 V HA -0.225 3.895 4.120 0.000 0.000 0.246 22 V C 2.650 178.748 176.094 0.007 0.000 1.049 22 V CA 1.200 63.504 62.300 0.007 0.000 1.024 22 V CB -0.491 31.337 31.823 0.008 0.000 0.648 22 V HN 0.200 nan 8.190 nan 0.000 0.447 23 L N -0.579 120.649 121.223 0.008 0.000 2.046 23 L HA -0.135 4.205 4.340 0.000 0.000 0.208 23 L C 2.497 179.371 176.870 0.006 0.000 1.077 23 L CA 1.052 55.897 54.840 0.008 0.000 0.747 23 L CB -0.802 41.263 42.059 0.010 0.000 0.896 23 L HN 0.186 nan 8.230 nan 0.000 0.432 24 V N 0.195 120.113 119.914 0.006 0.000 2.295 24 V HA -0.324 3.797 4.120 0.000 0.000 0.246 24 V C 2.633 178.730 176.094 0.004 0.000 1.049 24 V CA 1.947 64.249 62.300 0.005 0.000 1.024 24 V CB -0.529 31.296 31.823 0.004 0.000 0.648 24 V HN 0.427 nan 8.190 nan 0.000 0.447 25 K N -0.136 120.266 120.400 0.004 0.000 2.044 25 K HA -0.228 4.092 4.320 0.000 0.000 0.210 25 K C 1.919 178.521 176.600 0.004 0.000 1.049 25 K CA 1.718 58.007 56.287 0.004 0.000 0.927 25 K CB -0.104 32.398 32.500 0.004 0.000 0.713 25 K HN 0.342 nan 8.250 nan 0.000 0.443 26 E N 0.925 121.127 120.200 0.004 0.000 2.511 26 E HA -0.076 4.274 4.350 0.000 0.000 0.196 26 E C -0.617 175.985 176.600 0.004 0.000 1.066 26 E CA 0.381 56.783 56.400 0.004 0.000 0.871 26 E CB -0.017 29.686 29.700 0.004 0.000 0.863 26 E HN 0.322 nan 8.360 nan 0.000 0.520 27 E N -0.117 120.086 120.200 0.004 0.000 2.252 27 E HA -0.187 4.163 4.350 0.000 0.000 0.218 27 E C 0.158 176.760 176.600 0.004 0.000 1.253 27 E CA 0.407 56.810 56.400 0.004 0.000 0.705 27 E CB -1.935 27.767 29.700 0.003 0.000 1.172 27 E HN 0.134 nan 8.360 nan 0.000 0.369 28 V N -1.973 117.944 119.914 0.005 0.000 2.834 28 V HA 0.435 4.555 4.120 0.000 0.000 0.301 28 V C 0.879 176.976 176.094 0.005 0.000 1.066 28 V CA -0.324 61.979 62.300 0.005 0.000 1.052 28 V CB 1.710 33.537 31.823 0.007 0.000 1.021 28 V HN 0.172 nan 8.190 nan 0.000 0.480 29 T N 3.952 118.509 114.554 0.006 0.000 2.910 29 T HA 0.321 4.671 4.350 0.000 0.000 0.293 29 T C -1.813 172.891 174.700 0.007 0.000 1.015 29 T CA -0.922 61.182 62.100 0.005 0.000 1.094 29 T CB 1.128 69.999 68.868 0.005 0.000 0.968 29 T HN 0.633 nan 8.240 nan 0.000 0.521 30 P HA -0.179 nan 4.420 nan 0.000 0.216 30 P C 1.545 178.851 177.300 0.010 0.000 1.153 30 P CA 1.087 64.191 63.100 0.008 0.000 0.858 30 P CB 0.077 31.781 31.700 0.006 0.000 0.789 31 D N -0.513 119.892 120.400 0.009 0.000 2.117 31 D HA -0.153 4.487 4.640 0.000 0.000 0.198 31 D C 2.050 178.357 176.300 0.010 0.000 0.982 31 D CA 1.031 55.037 54.000 0.010 0.000 0.828 31 D CB -1.143 39.661 40.800 0.008 0.000 0.967 31 D HN 0.182 nan 8.370 nan 0.000 0.464 32 L N 0.293 121.522 121.223 0.009 0.000 2.056 32 L HA -0.081 4.259 4.340 0.000 0.000 0.207 32 L C 2.644 179.520 176.870 0.011 0.000 1.078 32 L CA 1.302 56.148 54.840 0.009 0.000 0.749 32 L CB -0.361 41.702 42.059 0.007 0.000 0.901 32 L HN 0.077 nan 8.230 nan 0.000 0.433 33 A N 0.263 123.090 122.820 0.012 0.000 1.865 33 A HA -0.124 4.196 4.320 0.000 0.000 0.217 33 A C 1.457 179.053 177.584 0.020 0.000 1.191 33 A CA 0.860 52.906 52.037 0.015 0.000 0.623 33 A CB -0.716 18.292 19.000 0.014 0.000 0.826 33 A HN 0.370 nan 8.150 nan 0.000 0.444 37 L N 2.343 123.582 121.223 0.026 0.000 2.046 37 L HA 0.075 4.415 4.340 0.000 0.000 0.208 37 L C 2.447 179.338 176.870 0.035 0.000 1.077 37 L CA 2.777 57.641 54.840 0.039 0.000 0.747 37 L CB -1.570 40.526 42.059 0.060 0.000 0.896 37 L HN 0.555 nan 8.230 nan 0.000 0.432 38 G N -0.808 108.012 108.800 0.034 0.000 2.446 38 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 38 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 38 G C 1.563 176.453 174.900 -0.017 0.000 1.168 38 G CA 0.666 45.776 45.100 0.018 0.000 0.771 38 G HN 0.388 nan 8.290 nan 0.000 0.551 39 N N 1.084 119.778 118.700 -0.010 0.000 2.166 39 N HA -0.098 4.642 4.740 0.000 0.000 0.186 39 N C 2.582 178.075 175.510 -0.029 0.000 1.019 39 N CA 1.194 54.232 53.050 -0.019 0.000 0.856 39 N CB -0.260 38.220 38.487 -0.010 0.000 0.993 39 N HN 0.310 nan 8.380 nan 0.000 0.426 40 A N 0.856 123.663 122.820 -0.022 0.000 1.877 40 A HA -0.090 4.230 4.320 0.000 0.000 0.216 40 A C 2.537 180.087 177.584 -0.056 0.000 1.186 40 A CA 1.305 53.327 52.037 -0.025 0.000 0.620 40 A CB -0.765 18.231 19.000 -0.006 0.000 0.822 40 A HN 0.107 nan 8.150 nan 0.000 0.443 41 V N 0.752 120.616 119.914 -0.084 0.000 2.343 41 V HA -0.250 3.870 4.120 0.000 0.000 0.247 41 V C 3.017 178.996 176.094 -0.193 0.000 1.051 41 V CA 2.468 64.653 62.300 -0.192 0.000 1.036 41 V CB -1.588 30.042 31.823 -0.322 0.000 0.654 41 V HN 0.851 nan 8.190 nan 0.000 0.451 42 T N -0.947 113.525 114.554 -0.135 0.000 2.788 42 T HA -0.284 4.067 4.350 0.000 0.000 0.268 42 T C 1.678 176.328 174.700 -0.083 0.000 1.044 42 T CA 2.051 64.087 62.100 -0.107 0.000 1.139 42 T CB -0.805 68.022 68.868 -0.068 0.000 0.867 42 T HN 0.509 nan 8.240 nan 0.000 0.454 43 N N 0.771 119.430 118.700 -0.068 0.000 2.166 43 N HA -0.062 4.678 4.740 0.000 0.000 0.186 43 N C 1.768 177.245 175.510 -0.055 0.000 1.019 43 N CA 1.199 54.219 53.050 -0.050 0.000 0.856 43 N CB -0.276 38.189 38.487 -0.037 0.000 0.993 43 N HN 0.327 nan 8.380 nan 0.000 0.426 44 I N 0.706 121.232 120.570 -0.073 0.000 2.233 44 I HA -0.144 4.026 4.170 0.000 0.000 0.243 44 I C 1.985 178.057 176.117 -0.075 0.000 1.093 44 I CA 0.904 62.163 61.300 -0.068 0.000 1.380 44 I CB -0.992 36.961 38.000 -0.079 0.000 1.067 44 I HN 0.258 nan 8.210 nan 0.000 0.413 45 I N 1.296 121.803 120.570 -0.106 0.000 2.454 45 I HA -0.230 3.940 4.170 0.000 0.000 0.254 45 I C 2.428 178.508 176.117 -0.061 0.000 1.156 45 I CA 1.088 62.331 61.300 -0.095 0.000 1.433 45 I CB -0.379 37.543 38.000 -0.130 0.000 1.082 45 I HN 0.106 nan 8.210 nan 0.000 0.432 46 A N -0.161 122.626 122.820 -0.055 0.000 2.239 46 A HA -0.119 4.202 4.320 0.000 0.000 0.209 46 A C 1.977 179.543 177.584 -0.031 0.000 1.171 46 A CA 0.839 52.853 52.037 -0.038 0.000 0.768 46 A CB -0.363 18.616 19.000 -0.035 0.000 0.790 46 A HN 0.503 nan 8.150 nan 0.000 0.478 47 Q N -0.402 119.378 119.800 -0.033 0.000 2.319 47 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 47 Q C 0.127 176.115 176.000 -0.021 0.000 0.896 47 Q CA 0.148 55.936 55.803 -0.024 0.000 0.942 47 Q CB 0.609 29.332 28.738 -0.024 0.000 1.083 47 Q HN 0.617 nan 8.270 nan 0.000 0.510 48 V N -2.899 117.001 119.914 -0.024 0.000 2.881 48 V HA 0.622 4.742 4.120 0.000 0.000 0.316 48 V C -2.794 173.291 176.094 -0.015 0.000 1.070 48 V CA -3.181 59.109 62.300 -0.018 0.000 0.976 48 V CB 1.389 33.201 31.823 -0.019 0.000 1.038 48 V HN -0.155 nan 8.190 nan 0.000 0.446 49 P HA 0.105 nan 4.420 nan 0.000 0.264 49 P C 0.625 177.919 177.300 -0.009 0.000 1.183 49 P CA 0.377 63.472 63.100 -0.008 0.000 0.763 49 P CB 0.396 32.093 31.700 -0.005 0.000 0.807 50 E N 1.304 121.498 120.200 -0.009 0.000 2.160 50 E HA -0.191 4.160 4.350 0.000 0.000 0.195 50 E C 1.640 178.236 176.600 -0.007 0.000 0.991 50 E CA 1.707 58.102 56.400 -0.009 0.000 0.810 50 E CB -0.161 29.534 29.700 -0.008 0.000 0.742 50 E HN 0.544 nan 8.360 nan 0.000 0.466 51 S N 0.322 116.019 115.700 -0.005 0.000 2.507 51 S HA -0.068 4.402 4.470 0.000 0.000 0.235 51 S C 1.530 176.129 174.600 -0.001 0.000 0.988 51 S CA 0.767 58.966 58.200 -0.002 0.000 0.944 51 S CB 0.057 63.256 63.200 -0.001 0.000 0.762 51 S HN 0.132 nan 8.310 nan 0.000 0.526 52 K N 0.121 120.520 120.400 -0.003 0.000 2.380 52 K HA 0.301 4.621 4.320 0.000 0.000 0.198 52 K C 2.100 178.698 176.600 -0.002 0.000 1.070 52 K CA -0.292 55.995 56.287 -0.001 0.000 1.040 52 K CB 0.204 32.704 32.500 -0.000 0.000 0.903 52 K HN 0.226 nan 8.250 nan 0.000 0.549 53 R N 0.677 121.172 120.500 -0.008 0.000 2.083 53 R HA -0.107 4.233 4.340 0.000 0.000 0.237 53 R C 2.101 178.396 176.300 -0.009 0.000 1.137 53 R CA 1.398 57.489 56.100 -0.015 0.000 0.951 53 R CB -0.520 29.768 30.300 -0.020 0.000 0.851 53 R HN -0.044 nan 8.270 nan 0.000 0.434 54 V N 1.085 120.998 119.914 -0.002 0.000 2.295 54 V HA -0.250 3.871 4.120 0.000 0.000 0.246 54 V C 2.499 178.602 176.094 0.014 0.000 1.049 54 V CA 1.973 64.275 62.300 0.005 0.000 1.024 54 V CB -0.764 31.062 31.823 0.005 0.000 0.648 54 V HN 0.425 nan 8.190 nan 0.000 0.447 55 A N -0.178 122.651 122.820 0.014 0.000 1.883 55 A HA -0.179 4.141 4.320 0.000 0.000 0.217 55 A C 2.401 180.005 177.584 0.034 0.000 1.186 55 A CA 2.235 54.285 52.037 0.022 0.000 0.624 55 A CB -0.761 18.249 19.000 0.017 0.000 0.822 55 A HN 0.335 nan 8.150 nan 0.000 0.444 56 V N -0.777 119.153 119.914 0.027 0.000 2.295 56 V HA -0.228 3.892 4.120 0.000 0.000 0.246 56 V C 2.503 178.636 176.094 0.065 0.000 1.049 56 V CA 1.992 64.315 62.300 0.039 0.000 1.024 56 V CB -0.823 31.003 31.823 0.006 0.000 0.648 56 V HN 0.413 nan 8.190 nan 0.000 0.447 57 V N 0.214 120.146 119.914 0.030 0.000 2.407 57 V HA -0.256 3.864 4.120 0.000 0.000 0.248 57 V C 2.218 178.385 176.094 0.123 0.000 1.055 57 V CA 2.536 64.865 62.300 0.048 0.000 1.049 57 V CB -0.483 31.340 31.823 0.001 0.000 0.662 57 V HN 0.593 nan 8.190 nan 0.000 0.455 58 D N 0.295 120.743 120.400 0.080 0.000 2.117 58 D HA -0.135 4.505 4.640 0.000 0.000 0.197 58 D C 2.009 178.360 176.300 0.084 0.000 0.987 58 D CA 1.455 55.499 54.000 0.072 0.000 0.829 58 D CB -0.405 40.422 40.800 0.044 0.000 0.961 58 D HN 0.472 nan 8.370 nan 0.000 0.460 59 N N -0.056 118.699 118.700 0.091 0.000 2.188 59 N HA -0.126 4.615 4.740 0.000 0.000 0.184 59 N C 1.698 177.270 175.510 0.103 0.000 1.018 59 N CA 0.318 53.415 53.050 0.078 0.000 0.858 59 N CB -0.511 38.019 38.487 0.071 0.000 0.989 59 N HN 0.214 nan 8.380 nan 0.000 0.426 60 F N 2.254 122.204 119.950 -0.000 0.000 2.134 60 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 60 F C 2.482 178.282 175.800 -0.000 0.000 1.097 60 F CA 1.763 59.763 58.000 -0.000 0.000 1.264 60 F CB -0.560 38.440 39.000 -0.000 0.000 1.001 60 F HN 0.076 nan 8.300 nan 0.000 0.479 61 T N -1.972 112.705 114.554 0.205 0.000 2.857 61 T HA -0.174 4.176 4.350 0.000 0.000 0.266 61 T C 2.085 176.775 174.700 -0.017 0.000 1.048 61 T CA 1.363 63.517 62.100 0.091 0.000 1.139 61 T CB -0.561 68.383 68.868 0.128 0.000 0.874 61 T HN 0.319 nan 8.240 nan 0.000 0.455 62 K N 1.411 121.810 120.400 -0.002 0.000 2.057 62 K HA 0.030 4.350 4.320 0.000 0.000 0.207 62 K C 2.648 179.214 176.600 -0.058 0.000 1.049 62 K CA 1.134 57.409 56.287 -0.019 0.000 0.931 62 K CB -0.607 31.892 32.500 -0.002 0.000 0.714 62 K HN 0.409 nan 8.250 nan 0.000 0.440 63 A N 1.446 124.209 122.820 -0.094 0.000 1.865 63 A HA -0.174 4.146 4.320 0.000 0.000 0.217 63 A C 2.125 179.612 177.584 -0.161 0.000 1.191 63 A CA 1.502 53.460 52.037 -0.131 0.000 0.623 63 A CB -0.743 18.150 19.000 -0.179 0.000 0.826 63 A HN 0.316 nan 8.150 nan 0.000 0.444 64 L N -0.848 120.234 121.223 -0.234 0.000 2.046 64 L HA -0.221 4.120 4.340 0.000 0.000 0.208 64 L C 2.582 179.389 176.870 -0.105 0.000 1.077 64 L CA 1.840 56.561 54.840 -0.199 0.000 0.747 64 L CB -0.476 41.443 42.059 -0.234 0.000 0.896 64 L HN 0.376 nan 8.230 nan 0.000 0.432 65 K N -0.630 119.723 120.400 -0.077 0.000 2.148 65 K HA -0.160 4.160 4.320 0.000 0.000 0.204 65 K C 2.195 178.771 176.600 -0.041 0.000 1.050 65 K CA 0.873 57.134 56.287 -0.044 0.000 0.942 65 K CB -0.002 32.482 32.500 -0.027 0.000 0.724 65 K HN 0.296 nan 8.250 nan 0.000 0.446 66 Q N -0.151 119.620 119.800 -0.049 0.000 2.187 66 Q HA -0.017 4.324 4.340 0.000 0.000 0.199 66 Q C 2.248 178.223 176.000 -0.041 0.000 0.957 66 Q CA 1.492 57.272 55.803 -0.039 0.000 0.857 66 Q CB -0.093 28.622 28.738 -0.039 0.000 0.929 66 Q HN 0.385 nan 8.270 nan 0.000 0.453 67 S N 0.041 115.707 115.700 -0.055 0.000 2.527 67 S HA 0.070 4.540 4.470 0.000 0.000 0.222 67 S C 1.962 176.537 174.600 -0.043 0.000 0.985 67 S CA 0.429 58.598 58.200 -0.051 0.000 0.921 67 S CB 0.137 63.296 63.200 -0.068 0.000 0.772 67 S HN 0.054 nan 8.310 nan 0.000 0.529 68 V N 1.153 121.042 119.914 -0.041 0.000 2.878 68 V HA 0.129 4.249 4.120 0.000 0.000 0.250 68 V C 0.906 176.986 176.094 -0.023 0.000 1.075 68 V CA 0.711 62.992 62.300 -0.031 0.000 1.096 68 V CB -0.249 31.556 31.823 -0.030 0.000 0.724 68 V HN 0.701 nan 8.190 nan 0.000 0.467 69 L N 0.000 121.209 121.223 -0.023 0.000 2.949 69 L HA 0.000 4.340 4.340 0.000 0.000 0.249 69 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 69 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 69 L HN 0.000 nan 8.230 nan 0.000 0.502