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 2wpl_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 68.871 68.868 0.006 0.000 0.612 88 c N 1.556 120.163 118.600 0.012 0.000 2.511 88 c HA 0.059 4.629 4.570 -0.000 0.000 0.277 88 c C 2.663 176.760 174.090 0.012 0.000 1.451 88 c CA 0.061 56.399 56.329 0.015 0.000 1.735 88 c CB -2.031 40.492 42.510 0.021 0.000 1.704 88 c HN 0.869 nan 8.230 nan 0.000 0.571 89 N N 1.521 120.226 118.700 0.009 0.000 2.036 89 N HA -0.097 4.643 4.740 -0.000 0.000 0.199 89 N C 0.526 176.040 175.510 0.006 0.000 1.036 89 N CA 1.230 54.283 53.050 0.007 0.000 0.870 89 N CB -0.067 38.422 38.487 0.005 0.000 1.055 89 N HN 0.327 nan 8.380 nan 0.000 0.436 90 I N 1.581 122.154 120.570 0.005 0.000 2.460 90 I HA 0.111 4.281 4.170 -0.000 0.000 0.298 90 I C 0.567 176.686 176.117 0.004 0.000 0.989 90 I CA -0.414 60.888 61.300 0.004 0.000 1.173 90 I CB 1.553 39.554 38.000 0.002 0.000 1.338 90 I HN 0.127 nan 8.210 nan 0.000 0.456 91 K N 4.252 124.653 120.400 0.002 0.000 3.003 91 K HA -0.295 4.025 4.320 -0.000 0.000 0.257 91 K C 0.618 177.219 176.600 0.002 0.000 0.958 91 K CA 0.911 57.198 56.287 0.000 0.000 0.707 91 K CB -1.707 30.791 32.500 -0.003 0.000 1.279 91 K HN 0.986 nan 8.250 nan 0.000 0.479 92 N N -0.649 118.055 118.700 0.008 0.000 2.693 92 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 92 N C 0.666 176.183 175.510 0.012 0.000 1.119 92 N CA 1.351 54.410 53.050 0.015 0.000 0.717 92 N CB -0.940 37.556 38.487 0.015 0.000 1.071 92 N HN 0.840 nan 8.380 nan 0.000 0.555 93 G N -0.061 108.744 108.800 0.008 0.000 2.166 93 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 93 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 93 G C 0.529 175.430 174.900 0.001 0.000 0.986 93 G CA 0.753 45.857 45.100 0.007 0.000 0.683 93 G HN 0.611 nan 8.290 nan 0.000 0.527 94 R N -3.188 117.310 120.500 -0.003 0.000 3.840 94 R HA -0.182 4.158 4.340 -0.000 0.000 0.464 94 R C 0.925 177.214 176.300 -0.018 0.000 0.986 94 R CA 1.072 57.166 56.100 -0.010 0.000 1.305 94 R CB -2.938 27.357 30.300 -0.008 0.000 1.950 94 R HN 0.859 nan 8.270 nan 0.000 0.526 95 c N 1.439 120.029 118.600 -0.017 0.000 2.632 95 c HA 0.070 4.640 4.570 -0.000 0.000 0.415 95 c C 2.315 176.368 174.090 -0.062 0.000 1.332 95 c CA -0.194 56.115 56.329 -0.033 0.000 1.874 95 c CB 0.864 43.366 42.510 -0.014 0.000 2.596 95 c HN 0.400 nan 8.230 nan 0.000 0.590 96 E N 1.138 121.281 120.200 -0.095 0.000 2.106 96 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 96 E C 1.507 177.991 176.600 -0.194 0.000 0.984 96 E CA 1.515 57.839 56.400 -0.127 0.000 0.806 96 E CB 0.260 29.877 29.700 -0.139 0.000 0.750 96 E HN 0.790 nan 8.360 nan 0.000 0.458 97 Q N -1.310 118.320 119.800 -0.283 0.000 2.418 97 Q HA 0.183 4.523 4.340 -0.000 0.000 0.176 97 Q C -0.347 175.464 176.000 -0.315 0.000 0.747 97 Q CA -0.259 55.237 55.803 -0.511 0.000 0.776 97 Q CB 0.465 28.608 28.738 -0.990 0.000 1.118 97 Q HN 0.013 nan 8.270 nan 0.000 0.570 98 F N 0.164 120.090 119.950 -0.040 0.000 2.425 98 F HA 0.500 5.027 4.527 -0.000 0.000 0.331 98 F C -0.100 175.689 175.800 -0.018 0.000 1.085 98 F CA -1.750 56.235 58.000 -0.025 0.000 1.028 98 F CB 1.240 40.228 39.000 -0.020 0.000 1.177 98 F HN 0.199 nan 8.300 nan 0.000 0.487 99 c N 3.125 121.838 118.600 0.188 0.000 2.626 99 c HA 0.770 5.340 4.570 -0.000 0.000 0.310 99 c C -0.995 173.138 174.090 0.071 0.000 1.191 99 c CA -0.730 55.656 56.329 0.095 0.000 1.517 99 c CB 1.139 43.685 42.510 0.060 0.000 2.102 99 c HN 0.955 nan 8.230 nan 0.000 0.479 100 K N 4.206 124.636 120.400 0.050 0.000 2.513 100 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 100 K C -0.787 175.827 176.600 0.023 0.000 0.939 100 K CA -0.386 55.920 56.287 0.031 0.000 0.793 100 K CB 0.988 33.505 32.500 0.029 0.000 1.241 100 K HN 0.845 nan 8.250 nan 0.000 0.431 101 N N 1.682 120.392 118.700 0.016 0.000 2.492 101 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 101 N C -0.710 174.806 175.510 0.011 0.000 1.215 101 N CA 0.235 53.292 53.050 0.012 0.000 0.923 101 N CB 1.317 39.809 38.487 0.009 0.000 1.092 101 N HN 0.638 nan 8.380 nan 0.000 0.448 102 S N -0.497 115.209 115.700 0.010 0.000 2.599 102 S HA 0.718 5.188 4.470 -0.000 0.000 0.294 102 S C -0.182 174.422 174.600 0.006 0.000 1.094 102 S CA -1.112 57.093 58.200 0.008 0.000 0.931 102 S CB 1.587 64.793 63.200 0.010 0.000 1.093 102 S HN 0.692 nan 8.310 nan 0.000 0.488 103 A N 1.108 123.932 122.820 0.006 0.000 2.622 103 A HA 0.218 4.538 4.320 -0.000 0.000 0.236 103 A C 0.761 178.348 177.584 0.004 0.000 1.003 103 A CA 1.137 53.177 52.037 0.004 0.000 0.781 103 A CB -1.215 17.788 19.000 0.004 0.000 0.902 103 A HN 1.670 nan 8.150 nan 0.000 0.496 104 D N 1.237 121.639 120.400 0.003 0.000 2.689 104 D HA -0.211 4.429 4.640 -0.000 0.000 0.237 104 D C 0.305 176.607 176.300 0.003 0.000 1.148 104 D CA 1.547 55.548 54.000 0.003 0.000 0.656 104 D CB -1.703 39.099 40.800 0.003 0.000 1.050 104 D HN 0.830 nan 8.370 nan 0.000 0.426 105 N N -1.922 116.780 118.700 0.004 0.000 2.708 105 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 105 N C 0.115 175.628 175.510 0.005 0.000 1.097 105 N CA 1.538 54.590 53.050 0.004 0.000 0.710 105 N CB -0.607 37.882 38.487 0.003 0.000 1.032 105 N HN 0.576 nan 8.380 nan 0.000 0.551 106 K N 0.097 120.501 120.400 0.006 0.000 2.148 106 K HA 0.696 5.016 4.320 -0.000 0.000 0.239 106 K C -0.303 176.302 176.600 0.008 0.000 1.018 106 K CA -0.539 55.752 56.287 0.006 0.000 0.923 106 K CB 1.269 33.772 32.500 0.006 0.000 1.117 106 K HN -0.064 nan 8.250 nan 0.000 0.477 107 V N 0.938 120.857 119.914 0.009 0.000 2.888 107 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 107 V C -1.502 174.601 176.094 0.015 0.000 1.114 107 V CA -0.998 61.309 62.300 0.013 0.000 0.940 107 V CB 2.083 33.914 31.823 0.012 0.000 1.021 107 V HN 0.483 nan 8.190 nan 0.000 0.426 108 V N 4.708 124.635 119.914 0.021 0.000 2.407 108 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 108 V C -0.113 176.002 176.094 0.035 0.000 1.018 108 V CA -0.194 62.121 62.300 0.025 0.000 0.842 108 V CB 1.070 32.909 31.823 0.026 0.000 0.996 108 V HN 1.058 nan 8.190 nan 0.000 0.426 109 c N 5.349 123.965 118.600 0.028 0.000 2.443 109 c HA 0.896 5.465 4.570 -0.000 0.000 0.369 109 c C 0.675 174.790 174.090 0.042 0.000 1.241 109 c CA -0.012 56.334 56.329 0.029 0.000 2.413 109 c CB 0.792 43.303 42.510 0.000 0.000 2.451 109 c HN 1.083 nan 8.230 nan 0.000 0.595 110 S N 0.181 115.914 115.700 0.055 0.000 2.625 110 S HA 0.812 5.282 4.470 -0.000 0.000 0.271 110 S C -1.176 173.410 174.600 -0.023 0.000 1.161 110 S CA -0.675 57.573 58.200 0.080 0.000 0.820 110 S CB 0.764 64.069 63.200 0.176 0.000 1.137 110 S HN 0.833 nan 8.310 nan 0.000 0.470 111 c N 0.514 119.111 118.600 -0.005 0.000 2.971 111 c HA 0.866 5.436 4.570 -0.000 0.000 0.310 111 c C 0.864 174.987 174.090 0.056 0.000 1.285 111 c CA -0.630 55.584 56.329 -0.192 0.000 1.593 111 c CB 1.496 43.942 42.510 -0.107 0.000 2.076 111 c HN 1.036 nan 8.230 nan 0.000 0.472 112 T N -0.037 114.515 114.554 -0.004 0.000 2.788 112 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 112 T C 0.015 174.879 174.700 0.274 0.000 1.007 112 T CA 0.027 62.292 62.100 0.275 0.000 1.005 112 T CB 0.410 69.423 68.868 0.242 0.000 1.012 112 T HN 0.810 nan 8.240 nan 0.000 0.530 113 E N -0.030 120.311 120.200 0.235 0.000 2.529 113 E HA 0.255 4.605 4.350 -0.000 0.000 0.259 113 E C 1.078 177.790 176.600 0.186 0.000 0.966 113 E CA 0.976 57.480 56.400 0.173 0.000 0.937 113 E CB -0.360 29.414 29.700 0.124 0.000 0.923 113 E HN 0.935 nan 8.360 nan 0.000 0.468 114 G N 3.033 111.880 108.800 0.078 0.000 2.194 114 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 114 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 114 G C -0.596 174.119 174.900 -0.307 0.000 0.987 114 G CA 0.232 45.270 45.100 -0.103 0.000 0.635 114 G HN 0.526 nan 8.290 nan 0.000 0.520 115 Y N 0.008 120.307 120.300 -0.002 0.000 2.602 115 Y HA 0.788 5.338 4.550 -0.001 0.000 0.342 115 Y C 0.557 176.447 175.900 -0.016 0.000 1.029 115 Y CA -0.920 57.167 58.100 -0.021 0.000 1.080 115 Y CB 1.601 40.035 38.460 -0.043 0.000 1.284 115 Y HN 0.411 nan 8.280 nan 0.000 0.485 116 R N 0.976 121.564 120.500 0.148 0.000 2.725 116 R HA 0.561 4.901 4.340 -0.000 0.000 0.277 116 R C -1.835 174.500 176.300 0.058 0.000 0.987 116 R CA -0.931 55.216 56.100 0.077 0.000 0.901 116 R CB 1.397 31.720 30.300 0.039 0.000 1.207 116 R HN 0.652 nan 8.270 nan 0.000 0.463 117 L N 2.582 123.826 121.223 0.035 0.000 2.540 117 L HA 0.109 4.449 4.340 -0.000 0.000 0.276 117 L C 0.682 177.559 176.870 0.013 0.000 1.212 117 L CA 0.387 55.236 54.840 0.014 0.000 0.893 117 L CB 0.721 42.787 42.059 0.013 0.000 1.138 117 L HN 0.990 nan 8.230 nan 0.000 0.491 118 A N 4.390 127.214 122.820 0.006 0.000 2.251 118 A HA 0.080 4.400 4.320 -0.000 0.000 0.278 118 A C 1.282 178.867 177.584 0.002 0.000 1.206 118 A CA -0.076 51.964 52.037 0.005 0.000 0.822 118 A CB 0.178 19.179 19.000 0.002 0.000 1.187 118 A HN 0.846 nan 8.150 nan 0.000 0.504 119 E N 0.558 120.758 120.200 0.000 0.000 2.070 119 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 119 E C 1.333 177.932 176.600 -0.002 0.000 1.004 119 E CA 2.197 58.597 56.400 -0.001 0.000 0.805 119 E CB -0.514 29.184 29.700 -0.002 0.000 0.744 119 E HN 0.777 nan 8.360 nan 0.000 0.451 120 N N 0.503 119.200 118.700 -0.004 0.000 2.585 120 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 120 N C 0.268 175.776 175.510 -0.004 0.000 1.102 120 N CA 1.036 54.083 53.050 -0.005 0.000 0.920 120 N CB -0.253 38.230 38.487 -0.007 0.000 0.963 120 N HN 0.034 nan 8.380 nan 0.000 0.447 121 Q N -2.512 117.285 119.800 -0.004 0.000 2.494 121 Q HA -0.204 4.136 4.340 -0.000 0.000 0.266 121 Q C 0.304 176.300 176.000 -0.007 0.000 1.053 121 Q CA 1.284 57.086 55.803 -0.002 0.000 1.029 121 Q CB -1.399 27.339 28.738 0.001 0.000 1.423 121 Q HN 0.511 nan 8.270 nan 0.000 0.516 122 K N -2.122 118.269 120.400 -0.014 0.000 2.585 122 K HA 0.352 4.672 4.320 -0.000 0.000 0.198 122 K C 0.062 176.639 176.600 -0.040 0.000 1.403 122 K CA 0.790 57.063 56.287 -0.023 0.000 1.021 122 K CB 0.600 33.089 32.500 -0.019 0.000 1.558 122 K HN 0.079 nan 8.250 nan 0.000 0.524 123 S N -0.100 115.580 115.700 -0.035 0.000 2.632 123 S HA 0.282 4.752 4.470 -0.000 0.000 0.267 123 S C -0.364 174.208 174.600 -0.047 0.000 1.276 123 S CA -0.603 57.570 58.200 -0.045 0.000 0.998 123 S CB 1.125 64.309 63.200 -0.028 0.000 0.953 123 S HN 0.256 nan 8.310 nan 0.000 0.547 124 c N 1.760 120.321 118.600 -0.065 0.000 2.322 124 c HA 0.564 5.134 4.570 -0.000 0.000 0.324 124 c C 0.382 174.521 174.090 0.082 0.000 1.284 124 c CA -0.653 55.651 56.329 -0.042 0.000 1.606 124 c CB 0.116 42.496 42.510 -0.216 0.000 2.251 124 c HN 0.868 nan 8.230 nan 0.000 0.502 125 E N 3.116 123.406 120.200 0.150 0.000 2.187 125 E HA 0.384 4.734 4.350 -0.000 0.000 0.268 125 E C -2.571 174.110 176.600 0.136 0.000 0.896 125 E CA -1.893 54.590 56.400 0.138 0.000 0.766 125 E CB 1.542 31.273 29.700 0.051 0.000 1.142 125 E HN 0.371 nan 8.360 nan 0.000 0.408 126 P HA -0.006 nan 4.420 nan 0.000 0.263 126 P C -0.819 176.369 177.300 -0.187 0.000 1.195 126 P CA 0.432 63.379 63.100 -0.255 0.000 0.762 126 P CB 0.981 32.557 31.700 -0.206 0.000 0.799 127 A N 3.268 125.949 122.820 -0.232 0.000 2.469 127 A HA 0.365 4.685 4.320 -0.000 0.000 0.245 127 A C 0.408 177.909 177.584 -0.138 0.000 1.221 127 A CA 0.192 52.148 52.037 -0.134 0.000 0.946 127 A CB 0.042 18.995 19.000 -0.080 0.000 1.049 127 A HN 0.414 nan 8.150 nan 0.000 0.529 128 V N -5.194 114.603 119.914 -0.195 0.000 3.130 128 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 128 V C -2.478 173.479 176.094 -0.228 0.000 1.158 128 V CA -1.720 60.485 62.300 -0.158 0.000 1.029 128 V CB 1.048 32.803 31.823 -0.114 0.000 1.057 128 V HN 0.008 nan 8.190 nan 0.000 0.436 129 P HA 0.056 nan 4.420 nan 0.000 0.215 129 P C -0.046 176.742 177.300 -0.853 0.000 1.153 129 P CA 1.589 64.376 63.100 -0.521 0.000 0.853 129 P CB -0.031 31.406 31.700 -0.438 0.000 0.788 130 F N 0.025 119.931 119.950 -0.073 0.000 2.550 130 F HA 0.317 4.844 4.527 0.001 0.000 0.348 130 F C -2.006 173.743 175.800 -0.085 0.000 1.219 130 F CA -2.228 55.733 58.000 -0.063 0.000 1.203 130 F CB 0.412 39.392 39.000 -0.034 0.000 1.436 130 F HN -0.127 nan 8.300 nan 0.000 0.541 131 P HA 0.121 nan 4.420 nan 0.000 0.274 131 P C 0.126 177.447 177.300 0.036 0.000 1.231 131 P CA -0.367 62.629 63.100 -0.174 0.000 0.790 131 P CB 1.048 32.336 31.700 -0.687 0.000 0.951 132 C N -0.517 118.856 119.300 0.122 0.000 2.741 132 C HA 0.459 4.919 4.460 -0.000 0.000 0.403 132 C C 1.778 176.900 174.990 0.221 0.000 1.282 132 C CA 0.458 59.582 59.018 0.176 0.000 2.053 132 C CB -1.329 26.518 27.740 0.178 0.000 2.731 132 C HN 1.006 nan 8.230 nan 0.000 0.680 133 G N 2.034 110.921 108.800 0.145 0.000 2.200 133 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.267 133 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.267 133 G C 0.150 175.119 174.900 0.115 0.000 0.993 133 G CA 0.830 45.999 45.100 0.116 0.000 0.701 133 G HN 1.038 nan 8.290 nan 0.000 0.524 134 R N -0.883 119.699 120.500 0.137 0.000 2.711 134 R HA 0.557 4.897 4.340 -0.000 0.000 0.284 134 R C -0.274 176.084 176.300 0.096 0.000 0.968 134 R CA -0.882 55.288 56.100 0.118 0.000 0.924 134 R CB 2.219 32.607 30.300 0.147 0.000 1.162 134 R HN 0.048 nan 8.270 nan 0.000 0.465 135 V N 2.243 122.202 119.914 0.074 0.000 2.461 135 V HA 0.068 4.187 4.120 -0.000 0.000 0.275 135 V C 0.978 177.115 176.094 0.071 0.000 1.047 135 V CA 0.274 62.613 62.300 0.065 0.000 0.955 135 V CB 1.376 33.227 31.823 0.046 0.000 0.988 135 V HN 1.032 nan 8.190 nan 0.000 0.471 136 S N 2.421 118.174 115.700 0.089 0.000 2.666 136 S HA 0.056 4.526 4.470 -0.000 0.000 0.239 136 S C 1.117 175.767 174.600 0.083 0.000 1.031 136 S CA 0.089 58.345 58.200 0.093 0.000 1.015 136 S CB 0.530 63.819 63.200 0.148 0.000 0.981 136 S HN 0.353 nan 8.310 nan 0.000 0.547 137 V N 1.961 121.917 119.914 0.070 0.000 2.913 137 V HA -0.053 4.067 4.120 -0.000 0.000 0.260 137 V C 1.634 177.751 176.094 0.039 0.000 1.098 137 V CA 1.283 63.615 62.300 0.053 0.000 1.121 137 V CB -1.366 30.479 31.823 0.037 0.000 0.714 137 V HN 0.668 nan 8.190 nan 0.000 0.487 138 S N -2.222 113.499 115.700 0.036 0.000 2.580 138 S HA -0.319 4.151 4.470 -0.000 0.000 0.251 138 S C 0.475 175.088 174.600 0.021 0.000 1.281 138 S CA 1.325 59.541 58.200 0.026 0.000 1.558 138 S CB -0.638 62.576 63.200 0.023 0.000 1.996 138 S HN 0.774 nan 8.310 nan 0.000 0.656 139 Q N -0.661 119.152 119.800 0.021 0.000 3.217 139 Q HA -0.174 4.166 4.340 -0.000 0.000 0.025 139 Q C 0.690 176.699 176.000 0.013 0.000 1.708 139 Q CA 2.100 57.913 55.803 0.016 0.000 0.234 139 Q CB -1.876 26.870 28.738 0.015 0.000 0.989 139 Q HN 1.642 nan 8.270 nan 0.000 0.321 140 T N -2.437 112.124 114.554 0.011 0.000 0.543 140 T HA -0.292 4.058 4.350 -0.000 0.000 0.774 140 T C 0.660 175.366 174.700 0.010 0.000 0.992 140 T CA 2.290 64.395 62.100 0.009 0.000 4.076 140 T CB -1.403 67.470 68.868 0.008 0.000 2.302 140 T HN 1.931 nan 8.240 nan 0.000 0.398 141 S N -0.902 114.803 115.700 0.008 0.000 2.708 141 S HA 0.198 4.668 4.470 -0.000 0.000 0.214 141 S C -0.156 174.448 174.600 0.006 0.000 0.820 141 S CA 0.657 58.862 58.200 0.008 0.000 1.439 141 S CB -0.229 62.976 63.200 0.008 0.000 1.275 141 S HN 0.943 nan 8.310 nan 0.000 0.588 142 K N 2.675 123.078 120.400 0.006 0.000 2.229 142 K HA 0.537 4.856 4.320 -0.000 0.000 0.247 142 K C -0.621 175.982 176.600 0.004 0.000 1.117 142 K CA -0.268 56.021 56.287 0.005 0.000 1.036 142 K CB -0.265 32.237 32.500 0.004 0.000 1.654 142 K HN 0.388 nan 8.250 nan 0.000 0.405 143 L N -0.638 120.588 121.223 0.004 0.000 3.064 143 L HA 0.374 4.714 4.340 -0.000 0.000 0.282 143 L C 0.959 177.831 176.870 0.003 0.000 1.045 143 L CA -0.792 54.050 54.840 0.004 0.000 0.986 143 L CB 0.210 42.271 42.059 0.004 0.000 1.571 143 L HN 0.202 nan 8.230 nan 0.000 0.377 144 T N -2.884 111.672 114.554 0.002 0.000 2.737 144 T HA 0.118 4.468 4.350 -0.000 0.000 0.265 144 T C 1.016 175.717 174.700 0.002 0.000 1.038 144 T CA 1.131 63.232 62.100 0.002 0.000 1.144 144 T CB -0.290 68.579 68.868 0.001 0.000 0.866 144 T HN 0.944 nan 8.240 nan 0.000 0.434 145 R N 0.000 120.501 120.500 0.002 0.000 0.000 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 145 R CA 0.000 56.101 56.100 0.002 0.000 0.000 145 R CB 0.000 30.302 30.300 0.003 0.000 0.000 145 R HN 0.000 nan 8.270 nan 0.000 0.000