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 2wpk_1_E DATA FIRST_RESID 87 DATA SEQUENCE TcNIKNGRcE QFcKNSADNK VVcScTEGYR LAENQKScEP AVPFPCGRVS DATA SEQUENCE VSQTSKLTR 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 87 T HA 0.000 nan 4.350 nan 0.000 0.228 87 T C 0.000 174.705 174.700 0.009 0.000 1.109 87 T CA 0.000 62.104 62.100 0.007 0.000 1.349 87 T CB 0.000 68.872 68.868 0.006 0.000 0.612 88 c N 1.285 119.892 118.600 0.012 0.000 2.491 88 c HA 0.052 4.622 4.570 -0.000 0.000 0.277 88 c C 2.668 176.765 174.090 0.012 0.000 1.455 88 c CA 0.218 56.556 56.329 0.015 0.000 1.758 88 c CB -1.965 40.557 42.510 0.020 0.000 1.745 88 c HN 0.790 nan 8.230 nan 0.000 0.558 89 N N 1.537 120.242 118.700 0.009 0.000 2.049 89 N HA -0.106 4.634 4.740 -0.000 0.000 0.198 89 N C 0.529 176.043 175.510 0.006 0.000 1.030 89 N CA 1.212 54.266 53.050 0.007 0.000 0.870 89 N CB -0.139 38.350 38.487 0.005 0.000 1.045 89 N HN 0.350 nan 8.380 nan 0.000 0.434 90 I N 1.436 122.009 120.570 0.005 0.000 2.336 90 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 90 I C 1.023 177.142 176.117 0.003 0.000 0.991 90 I CA -0.276 61.027 61.300 0.004 0.000 1.227 90 I CB 1.246 39.247 38.000 0.002 0.000 1.366 90 I HN 0.234 nan 8.210 nan 0.000 0.466 91 K N 5.641 126.043 120.400 0.003 0.000 3.012 91 K HA -0.286 4.034 4.320 -0.000 0.000 0.259 91 K C 0.590 177.191 176.600 0.002 0.000 0.989 91 K CA 1.108 57.395 56.287 0.000 0.000 0.728 91 K CB -1.046 31.453 32.500 -0.003 0.000 1.260 91 K HN 0.951 nan 8.250 nan 0.000 0.480 92 N N -1.288 117.417 118.700 0.008 0.000 2.725 92 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 92 N C 0.402 175.919 175.510 0.012 0.000 1.103 92 N CA 0.907 53.965 53.050 0.015 0.000 0.707 92 N CB -1.099 37.397 38.487 0.015 0.000 1.043 92 N HN 0.911 nan 8.380 nan 0.000 0.553 93 G N 0.119 108.924 108.800 0.008 0.000 2.225 93 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 93 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 93 G C 0.611 175.511 174.900 0.001 0.000 1.024 93 G CA 1.055 46.159 45.100 0.007 0.000 0.784 93 G HN 0.698 nan 8.290 nan 0.000 0.507 94 R N -3.491 117.007 120.500 -0.004 0.000 3.977 94 R HA -0.205 4.135 4.340 -0.000 0.000 0.428 94 R C 1.180 177.468 176.300 -0.019 0.000 1.079 94 R CA 1.070 57.163 56.100 -0.011 0.000 1.269 94 R CB -2.919 27.376 30.300 -0.009 0.000 1.856 94 R HN 0.875 nan 8.270 nan 0.000 0.551 95 c N 0.960 119.551 118.600 -0.016 0.000 2.629 95 c HA 0.084 4.654 4.570 -0.000 0.000 0.410 95 c C 2.292 176.345 174.090 -0.062 0.000 1.339 95 c CA -0.226 56.084 56.329 -0.032 0.000 1.810 95 c CB 0.813 43.317 42.510 -0.010 0.000 2.549 95 c HN 0.474 nan 8.230 nan 0.000 0.589 96 E N 1.459 121.603 120.200 -0.093 0.000 2.110 96 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 96 E C 1.534 178.017 176.600 -0.195 0.000 0.988 96 E CA 1.615 57.939 56.400 -0.128 0.000 0.804 96 E CB 0.270 29.885 29.700 -0.141 0.000 0.745 96 E HN 0.803 nan 8.360 nan 0.000 0.458 97 Q N -1.431 118.202 119.800 -0.279 0.000 2.418 97 Q HA 0.183 4.523 4.340 -0.000 0.000 0.176 97 Q C -0.350 175.458 176.000 -0.321 0.000 0.747 97 Q CA -0.232 55.274 55.803 -0.495 0.000 0.776 97 Q CB 0.502 28.679 28.738 -0.936 0.000 1.118 97 Q HN 0.012 nan 8.270 nan 0.000 0.570 98 F N 0.080 120.009 119.950 -0.035 0.000 2.458 98 F HA 0.499 5.026 4.527 -0.000 0.000 0.330 98 F C -0.185 175.606 175.800 -0.015 0.000 1.082 98 F CA -1.732 56.255 58.000 -0.022 0.000 0.995 98 F CB 1.257 40.248 39.000 -0.015 0.000 1.170 98 F HN 0.171 nan 8.300 nan 0.000 0.478 99 c N 3.161 121.876 118.600 0.191 0.000 2.547 99 c HA 0.717 5.287 4.570 -0.000 0.000 0.313 99 c C -0.873 173.260 174.090 0.072 0.000 1.191 99 c CA -0.758 55.629 56.329 0.097 0.000 1.474 99 c CB 0.798 43.345 42.510 0.061 0.000 2.081 99 c HN 0.939 nan 8.230 nan 0.000 0.476 100 K N 4.599 125.030 120.400 0.053 0.000 2.443 100 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 100 K C -0.686 175.928 176.600 0.023 0.000 0.933 100 K CA -0.381 55.925 56.287 0.032 0.000 0.792 100 K CB 0.885 33.403 32.500 0.030 0.000 1.185 100 K HN 0.811 nan 8.250 nan 0.000 0.425 101 N N 1.986 120.696 118.700 0.016 0.000 2.497 101 N HA 0.044 4.784 4.740 -0.000 0.000 0.268 101 N C -0.295 175.221 175.510 0.010 0.000 1.171 101 N CA 0.210 53.268 53.050 0.012 0.000 0.948 101 N CB 1.428 39.920 38.487 0.009 0.000 1.069 101 N HN 0.713 nan 8.380 nan 0.000 0.460 102 S N 0.771 116.477 115.700 0.010 0.000 2.753 102 S HA 0.760 5.230 4.470 -0.000 0.000 0.302 102 S C -0.003 174.601 174.600 0.007 0.000 1.104 102 S CA -0.950 57.255 58.200 0.009 0.000 0.968 102 S CB 0.669 63.875 63.200 0.010 0.000 1.278 102 S HN 0.565 nan 8.310 nan 0.000 0.549 103 A N 0.146 122.969 122.820 0.006 0.000 2.445 103 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 103 A C -0.065 177.522 177.584 0.004 0.000 1.075 103 A CA 0.204 52.244 52.037 0.005 0.000 0.777 103 A CB -1.356 17.646 19.000 0.004 0.000 1.013 103 A HN 0.992 nan 8.150 nan 0.000 0.493 104 D N 0.869 121.271 120.400 0.004 0.000 2.708 104 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 104 D C 0.171 176.473 176.300 0.004 0.000 1.146 104 D CA 1.554 55.556 54.000 0.003 0.000 0.662 104 D CB -1.346 39.456 40.800 0.003 0.000 1.059 104 D HN 0.706 nan 8.370 nan 0.000 0.428 105 N N -2.535 116.167 118.700 0.004 0.000 2.714 105 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 105 N C 0.450 175.963 175.510 0.005 0.000 1.117 105 N CA 1.478 54.531 53.050 0.004 0.000 0.719 105 N CB -0.514 37.975 38.487 0.004 0.000 1.081 105 N HN 0.447 nan 8.380 nan 0.000 0.557 106 K N 0.293 120.696 120.400 0.006 0.000 2.155 106 K HA 0.632 4.952 4.320 -0.000 0.000 0.237 106 K C -0.214 176.391 176.600 0.009 0.000 1.040 106 K CA -0.403 55.888 56.287 0.007 0.000 0.912 106 K CB 1.018 33.522 32.500 0.006 0.000 1.137 106 K HN -0.051 nan 8.250 nan 0.000 0.498 107 V N 1.130 121.050 119.914 0.010 0.000 2.760 107 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 107 V C -1.387 174.717 176.094 0.016 0.000 1.077 107 V CA -1.015 61.293 62.300 0.014 0.000 0.910 107 V CB 1.860 33.690 31.823 0.013 0.000 1.008 107 V HN 0.469 nan 8.190 nan 0.000 0.424 108 V N 5.186 125.114 119.914 0.022 0.000 2.304 108 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 108 V C 0.054 176.171 176.094 0.039 0.000 1.018 108 V CA -0.189 62.127 62.300 0.026 0.000 0.814 108 V CB 0.739 32.577 31.823 0.026 0.000 1.021 108 V HN 1.065 nan 8.190 nan 0.000 0.440 109 c N 4.995 123.615 118.600 0.033 0.000 2.500 109 c HA 0.874 5.444 4.570 -0.000 0.000 0.367 109 c C 0.788 174.911 174.090 0.056 0.000 1.283 109 c CA 0.103 56.455 56.329 0.039 0.000 2.456 109 c CB 0.753 43.267 42.510 0.008 0.000 2.457 109 c HN 1.084 nan 8.230 nan 0.000 0.632 110 S N -0.481 115.262 115.700 0.072 0.000 2.615 110 S HA 0.763 5.233 4.470 -0.000 0.000 0.269 110 S C -1.201 173.390 174.600 -0.014 0.000 1.161 110 S CA -0.706 57.555 58.200 0.102 0.000 0.817 110 S CB 0.619 63.949 63.200 0.217 0.000 1.131 110 S HN 0.844 nan 8.310 nan 0.000 0.467 111 c N 0.463 119.060 118.600 -0.005 0.000 3.108 111 c HA 0.887 5.457 4.570 -0.000 0.000 0.321 111 c C 0.706 174.825 174.090 0.048 0.000 1.357 111 c CA -0.598 55.597 56.329 -0.224 0.000 1.562 111 c CB 1.603 44.044 42.510 -0.116 0.000 2.003 111 c HN 1.019 nan 8.230 nan 0.000 0.460 112 T N 0.200 114.752 114.554 -0.003 0.000 2.899 112 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 112 T C -0.149 174.715 174.700 0.273 0.000 1.004 112 T CA 0.067 62.345 62.100 0.296 0.000 1.043 112 T CB 0.664 69.707 68.868 0.292 0.000 1.013 112 T HN 0.776 nan 8.240 nan 0.000 0.518 113 E N 1.063 121.397 120.200 0.223 0.000 2.653 113 E HA 0.234 4.584 4.350 -0.000 0.000 0.264 113 E C 1.260 177.950 176.600 0.149 0.000 0.949 113 E CA 1.817 58.310 56.400 0.154 0.000 0.953 113 E CB -0.480 29.287 29.700 0.112 0.000 0.925 113 E HN 0.947 nan 8.360 nan 0.000 0.475 114 G N 2.343 111.171 108.800 0.047 0.000 2.195 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 114 G C -0.291 174.418 174.900 -0.319 0.000 0.984 114 G CA 0.307 45.336 45.100 -0.120 0.000 0.633 114 G HN 0.452 nan 8.290 nan 0.000 0.525 115 Y N -0.044 120.255 120.300 -0.002 0.000 2.633 115 Y HA 0.782 5.332 4.550 -0.001 0.000 0.339 115 Y C 0.588 176.477 175.900 -0.019 0.000 1.045 115 Y CA -0.899 57.188 58.100 -0.022 0.000 1.098 115 Y CB 1.558 39.990 38.460 -0.047 0.000 1.296 115 Y HN 0.402 nan 8.280 nan 0.000 0.494 116 R N 0.526 121.120 120.500 0.156 0.000 2.621 116 R HA 0.610 4.950 4.340 -0.000 0.000 0.284 116 R C -2.076 174.257 176.300 0.055 0.000 0.998 116 R CA -0.864 55.282 56.100 0.078 0.000 0.895 116 R CB 1.080 31.403 30.300 0.039 0.000 1.195 116 R HN 0.578 nan 8.270 nan 0.000 0.450 117 L N 3.370 124.613 121.223 0.033 0.000 2.562 117 L HA 0.175 4.515 4.340 -0.000 0.000 0.271 117 L C 1.167 178.044 176.870 0.011 0.000 1.167 117 L CA 0.013 54.861 54.840 0.012 0.000 0.917 117 L CB 0.455 42.521 42.059 0.012 0.000 1.187 117 L HN 0.947 nan 8.230 nan 0.000 0.482 118 A N 3.888 126.711 122.820 0.005 0.000 2.264 118 A HA -0.075 4.245 4.320 -0.000 0.000 0.291 118 A C 1.491 179.076 177.584 0.002 0.000 1.253 118 A CA 0.306 52.345 52.037 0.004 0.000 0.865 118 A CB 0.065 19.064 19.000 -0.001 0.000 1.129 118 A HN 0.812 nan 8.150 nan 0.000 0.513 119 E N -0.008 120.193 120.200 0.001 0.000 2.152 119 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 119 E C 1.130 177.729 176.600 -0.001 0.000 0.983 119 E CA 1.454 57.854 56.400 0.000 0.000 0.818 119 E CB -0.384 29.316 29.700 -0.001 0.000 0.758 119 E HN 0.759 nan 8.360 nan 0.000 0.467 120 N N 0.670 119.369 118.700 -0.003 0.000 2.421 120 N HA -0.067 4.673 4.740 -0.000 0.000 0.201 120 N C -0.125 175.382 175.510 -0.004 0.000 1.198 120 N CA 0.223 53.271 53.050 -0.004 0.000 0.838 120 N CB 0.019 38.503 38.487 -0.006 0.000 1.011 120 N HN -0.144 nan 8.380 nan 0.000 0.463 121 Q N -1.490 118.309 119.800 -0.002 0.000 2.436 121 Q HA -0.255 4.084 4.340 -0.000 0.000 0.264 121 Q C 0.203 176.198 176.000 -0.007 0.000 1.093 121 Q CA 1.524 57.326 55.803 -0.001 0.000 0.994 121 Q CB -1.560 27.179 28.738 0.003 0.000 1.434 121 Q HN 0.692 nan 8.270 nan 0.000 0.520 122 K N -2.105 118.287 120.400 -0.015 0.000 2.431 122 K HA 0.282 4.602 4.320 -0.000 0.000 0.213 122 K C 0.385 176.959 176.600 -0.043 0.000 1.258 122 K CA 0.300 56.573 56.287 -0.024 0.000 0.845 122 K CB 0.489 32.977 32.500 -0.020 0.000 1.498 122 K HN 0.006 nan 8.250 nan 0.000 0.451 123 S N 0.568 116.244 115.700 -0.039 0.000 2.624 123 S HA 0.211 4.681 4.470 -0.000 0.000 0.263 123 S C -0.130 174.436 174.600 -0.057 0.000 1.287 123 S CA -0.573 57.595 58.200 -0.054 0.000 0.990 123 S CB 0.976 64.155 63.200 -0.036 0.000 0.950 123 S HN 0.264 nan 8.310 nan 0.000 0.561 124 c N 1.630 120.182 118.600 -0.079 0.000 2.379 124 c HA 0.601 5.171 4.570 -0.000 0.000 0.323 124 c C 0.204 174.337 174.090 0.071 0.000 1.262 124 c CA -0.720 55.577 56.329 -0.054 0.000 1.581 124 c CB 0.291 42.658 42.510 -0.238 0.000 2.221 124 c HN 0.817 nan 8.230 nan 0.000 0.497 125 E N 2.196 122.494 120.200 0.163 0.000 2.238 125 E HA 0.357 4.706 4.350 -0.000 0.000 0.267 125 E C -2.661 174.039 176.600 0.167 0.000 0.887 125 E CA -1.786 54.714 56.400 0.167 0.000 0.769 125 E CB 1.850 31.586 29.700 0.060 0.000 1.187 125 E HN 0.362 nan 8.360 nan 0.000 0.416 126 P HA -0.027 nan 4.420 nan 0.000 0.262 126 P C -0.625 176.571 177.300 -0.174 0.000 1.199 126 P CA 0.420 63.380 63.100 -0.235 0.000 0.763 126 P CB 0.650 32.244 31.700 -0.177 0.000 0.790 127 A N 3.570 126.262 122.820 -0.214 0.000 2.430 127 A HA 0.377 4.697 4.320 -0.000 0.000 0.243 127 A C 0.464 177.968 177.584 -0.134 0.000 1.254 127 A CA 0.158 52.120 52.037 -0.125 0.000 0.914 127 A CB -0.071 18.884 19.000 -0.075 0.000 0.998 127 A HN 0.424 nan 8.150 nan 0.000 0.515 128 V N -5.728 114.073 119.914 -0.188 0.000 3.188 128 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 128 V C -2.469 173.489 176.094 -0.227 0.000 1.232 128 V CA -1.624 60.580 62.300 -0.161 0.000 1.043 128 V CB 0.882 32.632 31.823 -0.121 0.000 1.068 128 V HN 0.018 nan 8.190 nan 0.000 0.439 129 P HA 0.016 nan 4.420 nan 0.000 0.215 129 P C -0.080 176.700 177.300 -0.868 0.000 1.157 129 P CA 1.729 64.524 63.100 -0.509 0.000 0.874 129 P CB -0.049 31.442 31.700 -0.348 0.000 0.790 130 F N -0.215 119.692 119.950 -0.072 0.000 2.686 130 F HA 0.308 4.835 4.527 0.001 0.000 0.365 130 F C -2.051 173.693 175.800 -0.093 0.000 1.196 130 F CA -2.301 55.660 58.000 -0.066 0.000 1.198 130 F CB 0.574 39.552 39.000 -0.035 0.000 1.454 130 F HN -0.144 nan 8.300 nan 0.000 0.539 131 P HA 0.055 nan 4.420 nan 0.000 0.268 131 P C 0.153 177.470 177.300 0.029 0.000 1.205 131 P CA -0.290 62.683 63.100 -0.212 0.000 0.771 131 P CB 0.843 32.120 31.700 -0.704 0.000 0.858 132 C N 0.202 119.561 119.300 0.098 0.000 2.741 132 C HA 0.480 4.940 4.460 -0.000 0.000 0.403 132 C C 1.761 176.882 174.990 0.218 0.000 1.282 132 C CA 0.450 59.564 59.018 0.160 0.000 2.053 132 C CB -1.230 26.607 27.740 0.161 0.000 2.731 132 C HN 1.011 nan 8.230 nan 0.000 0.680 133 G N 2.035 110.922 108.800 0.145 0.000 2.180 133 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 133 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 133 G C 0.084 175.055 174.900 0.119 0.000 0.989 133 G CA 0.710 45.881 45.100 0.119 0.000 0.692 133 G HN 1.033 nan 8.290 nan 0.000 0.526 134 R N -0.721 119.863 120.500 0.141 0.000 2.599 134 R HA 0.531 4.871 4.340 -0.000 0.000 0.295 134 R C -0.287 176.075 176.300 0.105 0.000 0.963 134 R CA -0.893 55.282 56.100 0.125 0.000 0.883 134 R CB 2.355 32.753 30.300 0.164 0.000 1.171 134 R HN 0.050 nan 8.270 nan 0.000 0.450 135 V N 2.547 122.508 119.914 0.079 0.000 2.488 135 V HA 0.031 4.151 4.120 -0.000 0.000 0.277 135 V C 1.018 177.160 176.094 0.079 0.000 1.046 135 V CA 0.443 62.784 62.300 0.068 0.000 0.986 135 V CB 1.328 33.179 31.823 0.047 0.000 0.989 135 V HN 1.014 nan 8.190 nan 0.000 0.475 136 S N 2.554 118.313 115.700 0.099 0.000 2.666 136 S HA 0.094 4.563 4.470 -0.000 0.000 0.239 136 S C 0.999 175.655 174.600 0.093 0.000 1.031 136 S CA -0.046 58.221 58.200 0.111 0.000 1.015 136 S CB 0.657 63.974 63.200 0.194 0.000 0.981 136 S HN 0.357 nan 8.310 nan 0.000 0.547 137 V N 1.513 121.468 119.914 0.069 0.000 2.951 137 V HA 0.021 4.141 4.120 -0.000 0.000 0.255 137 V C 1.503 177.620 176.094 0.038 0.000 1.088 137 V CA 1.274 63.604 62.300 0.049 0.000 1.109 137 V CB -0.981 30.861 31.823 0.031 0.000 0.724 137 V HN 0.665 nan 8.190 nan 0.000 0.471 138 S N -2.008 113.713 115.700 0.036 0.000 2.450 138 S HA -0.266 4.204 4.470 -0.000 0.000 0.248 138 S C 0.299 174.911 174.600 0.021 0.000 1.240 138 S CA 1.072 59.289 58.200 0.027 0.000 1.532 138 S CB -0.657 62.558 63.200 0.024 0.000 1.941 138 S HN 0.746 nan 8.310 nan 0.000 0.623 139 Q N -0.210 119.602 119.800 0.020 0.000 3.244 139 Q HA -0.140 4.200 4.340 -0.000 0.000 0.024 139 Q C 0.574 176.581 176.000 0.012 0.000 1.715 139 Q CA 2.113 57.924 55.803 0.015 0.000 0.237 139 Q CB -1.972 26.774 28.738 0.013 0.000 0.588 139 Q HN 1.724 nan 8.270 nan 0.000 0.322 140 T N -2.268 112.292 114.554 0.010 0.000 0.541 140 T HA -0.260 4.090 4.350 -0.000 0.000 0.774 140 T C 0.229 174.934 174.700 0.009 0.000 0.992 140 T CA 1.187 63.292 62.100 0.008 0.000 4.077 140 T CB -1.153 67.719 68.868 0.007 0.000 2.303 140 T HN 2.020 nan 8.240 nan 0.000 0.398 141 S N 0.768 116.472 115.700 0.008 0.000 2.548 141 S HA 0.538 5.008 4.470 -0.000 0.000 0.168 141 S C -0.986 173.618 174.600 0.006 0.000 1.068 141 S CA 0.133 58.338 58.200 0.008 0.000 1.129 141 S CB -0.252 62.952 63.200 0.007 0.000 1.435 141 S HN 0.992 nan 8.310 nan 0.000 0.410 142 K N 3.866 124.270 120.400 0.006 0.000 2.659 142 K HA 0.423 4.743 4.320 -0.000 0.000 0.308 142 K C -1.580 175.023 176.600 0.005 0.000 1.342 142 K CA -0.396 55.894 56.287 0.005 0.000 1.052 142 K CB 0.010 32.513 32.500 0.005 0.000 1.416 142 K HN 0.487 nan 8.250 nan 0.000 0.524 143 L N -1.030 120.196 121.223 0.005 0.000 3.064 143 L HA 0.534 4.874 4.340 -0.000 0.000 0.282 143 L C 0.967 177.840 176.870 0.004 0.000 1.045 143 L CA -0.519 54.324 54.840 0.005 0.000 0.986 143 L CB 0.118 42.180 42.059 0.006 0.000 1.571 143 L HN 0.202 nan 8.230 nan 0.000 0.377 144 T N -3.218 111.338 114.554 0.004 0.000 2.851 144 T HA 0.202 4.552 4.350 -0.000 0.000 0.262 144 T C 0.990 175.692 174.700 0.003 0.000 1.043 144 T CA 0.939 63.041 62.100 0.003 0.000 1.140 144 T CB -0.216 68.653 68.868 0.002 0.000 0.872 144 T HN 0.918 nan 8.240 nan 0.000 0.446 145 R N 0.000 120.502 120.500 0.004 0.000 0.000 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 145 R CA 0.000 56.102 56.100 0.004 0.000 0.000 145 R CB 0.000 30.303 30.300 0.005 0.000 0.000 145 R HN 0.000 nan 8.270 nan 0.000 0.000