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 2wpi_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 62.105 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 2.662 121.269 118.600 0.011 0.000 4.570 88 c HA -0.197 4.373 4.570 -0.000 0.000 0.280 88 c C 1.983 176.080 174.090 0.011 0.000 1.622 88 c CA 1.000 57.337 56.329 0.014 0.000 1.837 88 c CB -2.689 39.832 42.510 0.019 0.000 1.869 88 c HN 0.783 nan 8.230 nan 0.000 0.686 89 N N 0.453 119.158 118.700 0.008 0.000 2.027 89 N HA -0.104 4.636 4.740 -0.000 0.000 0.200 89 N C 0.604 176.117 175.510 0.006 0.000 1.042 89 N CA 1.973 55.026 53.050 0.006 0.000 0.871 89 N CB 0.004 38.493 38.487 0.005 0.000 1.063 89 N HN 0.789 nan 8.380 nan 0.000 0.438 90 I N 0.652 121.225 120.570 0.006 0.000 2.493 90 I HA 0.060 4.230 4.170 -0.000 0.000 0.298 90 I C 0.320 176.440 176.117 0.005 0.000 0.998 90 I CA -0.533 60.770 61.300 0.005 0.000 1.137 90 I CB 1.118 39.119 38.000 0.003 0.000 1.310 90 I HN 0.191 nan 8.210 nan 0.000 0.445 91 K N 6.101 126.504 120.400 0.004 0.000 3.016 91 K HA -0.307 4.013 4.320 -0.000 0.000 0.262 91 K C 0.430 177.033 176.600 0.005 0.000 1.043 91 K CA 1.289 57.577 56.287 0.003 0.000 0.761 91 K CB -1.270 31.230 32.500 0.000 0.000 1.230 91 K HN 0.981 nan 8.250 nan 0.000 0.485 92 N N -1.269 117.437 118.700 0.010 0.000 2.708 92 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 92 N C 0.471 175.990 175.510 0.016 0.000 1.097 92 N CA 0.966 54.027 53.050 0.018 0.000 0.710 92 N CB -1.126 37.373 38.487 0.020 0.000 1.032 92 N HN 0.913 nan 8.380 nan 0.000 0.551 93 G N 0.092 108.898 108.800 0.011 0.000 2.203 93 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 93 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 93 G C 0.432 175.335 174.900 0.005 0.000 1.012 93 G CA 0.978 46.084 45.100 0.009 0.000 0.749 93 G HN 0.718 nan 8.290 nan 0.000 0.512 94 R N -3.208 117.293 120.500 0.001 0.000 3.532 94 R HA -0.177 4.163 4.340 -0.000 0.000 0.284 94 R C 0.425 176.719 176.300 -0.010 0.000 1.140 94 R CA 0.942 57.039 56.100 -0.005 0.000 0.768 94 R CB -2.793 27.504 30.300 -0.004 0.000 1.252 94 R HN 0.732 nan 8.270 nan 0.000 0.454 95 c N -0.728 117.865 118.600 -0.011 0.000 2.329 95 c HA 0.237 4.807 4.570 -0.000 0.000 0.329 95 c C 2.204 176.264 174.090 -0.050 0.000 1.275 95 c CA -0.727 55.588 56.329 -0.024 0.000 1.726 95 c CB 1.583 44.091 42.510 -0.004 0.000 2.291 95 c HN 0.617 nan 8.230 nan 0.000 0.514 96 E N 0.956 121.106 120.200 -0.083 0.000 2.106 96 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 96 E C 1.359 177.855 176.600 -0.174 0.000 0.984 96 E CA 1.595 57.928 56.400 -0.112 0.000 0.806 96 E CB 0.323 29.950 29.700 -0.121 0.000 0.750 96 E HN 0.770 nan 8.360 nan 0.000 0.458 97 Q N -1.301 118.344 119.800 -0.259 0.000 2.243 97 Q HA 0.177 4.517 4.340 -0.000 0.000 0.167 97 Q C -0.331 175.543 176.000 -0.210 0.000 0.619 97 Q CA -0.249 55.287 55.803 -0.445 0.000 0.745 97 Q CB 0.451 28.614 28.738 -0.959 0.000 1.071 97 Q HN 0.016 nan 8.270 nan 0.000 0.502 98 F N 0.370 120.295 119.950 -0.043 0.000 2.425 98 F HA 0.496 5.023 4.527 -0.000 0.000 0.331 98 F C -0.082 175.707 175.800 -0.019 0.000 1.085 98 F CA -1.886 56.097 58.000 -0.027 0.000 1.028 98 F CB 1.185 40.172 39.000 -0.023 0.000 1.177 98 F HN 0.185 nan 8.300 nan 0.000 0.487 99 c N 3.318 122.030 118.600 0.187 0.000 2.626 99 c HA 0.789 5.359 4.570 -0.000 0.000 0.310 99 c C -0.898 173.233 174.090 0.068 0.000 1.191 99 c CA -0.690 55.696 56.329 0.094 0.000 1.517 99 c CB 1.155 43.701 42.510 0.060 0.000 2.102 99 c HN 0.959 nan 8.230 nan 0.000 0.479 100 K N 3.846 124.275 120.400 0.048 0.000 2.525 100 K HA 0.391 4.711 4.320 -0.000 0.000 0.254 100 K C -1.018 175.595 176.600 0.021 0.000 0.934 100 K CA -0.382 55.923 56.287 0.029 0.000 0.802 100 K CB 0.956 33.473 32.500 0.028 0.000 1.295 100 K HN 0.814 nan 8.250 nan 0.000 0.433 101 N N 1.233 119.942 118.700 0.014 0.000 2.468 101 N HA 0.084 4.824 4.740 -0.000 0.000 0.265 101 N C -0.977 174.539 175.510 0.010 0.000 1.199 101 N CA 0.500 53.557 53.050 0.011 0.000 0.928 101 N CB 0.924 39.415 38.487 0.007 0.000 1.059 101 N HN 0.413 nan 8.380 nan 0.000 0.467 102 S N 0.511 116.217 115.700 0.010 0.000 2.767 102 S HA 0.742 5.212 4.470 -0.000 0.000 0.300 102 S C 0.051 174.655 174.600 0.007 0.000 1.123 102 S CA -0.988 57.217 58.200 0.009 0.000 0.992 102 S CB 1.201 64.407 63.200 0.010 0.000 1.138 102 S HN 0.661 nan 8.310 nan 0.000 0.550 103 A N 0.745 123.568 122.820 0.006 0.000 2.448 103 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 103 A C 0.752 178.338 177.584 0.004 0.000 1.080 103 A CA 0.039 52.079 52.037 0.005 0.000 0.779 103 A CB -0.476 18.527 19.000 0.004 0.000 1.026 103 A HN 0.970 nan 8.150 nan 0.000 0.499 104 D N -0.030 120.372 120.400 0.004 0.000 2.751 104 D HA -0.261 4.379 4.640 -0.000 0.000 0.233 104 D C 0.446 176.748 176.300 0.004 0.000 1.149 104 D CA 1.407 55.409 54.000 0.003 0.000 0.682 104 D CB -1.434 39.368 40.800 0.003 0.000 1.068 104 D HN 1.032 nan 8.370 nan 0.000 0.429 105 N N -1.211 117.491 118.700 0.004 0.000 2.741 105 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 105 N C -0.163 175.350 175.510 0.005 0.000 1.115 105 N CA 0.916 53.969 53.050 0.004 0.000 0.724 105 N CB -0.116 38.373 38.487 0.004 0.000 1.090 105 N HN 0.266 nan 8.380 nan 0.000 0.558 106 K N 0.363 120.767 120.400 0.006 0.000 2.140 106 K HA 0.448 4.768 4.320 -0.000 0.000 0.237 106 K C 0.025 176.630 176.600 0.009 0.000 1.045 106 K CA -0.211 56.080 56.287 0.007 0.000 0.896 106 K CB 1.344 33.848 32.500 0.007 0.000 1.122 106 K HN 0.098 nan 8.250 nan 0.000 0.503 107 V N -0.113 119.807 119.914 0.010 0.000 2.623 107 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 107 V C -1.444 174.660 176.094 0.016 0.000 1.054 107 V CA -0.783 61.525 62.300 0.013 0.000 0.882 107 V CB 1.886 33.716 31.823 0.013 0.000 1.002 107 V HN 0.364 nan 8.190 nan 0.000 0.424 108 V N 7.661 127.588 119.914 0.021 0.000 2.378 108 V HA 0.571 4.691 4.120 -0.000 0.000 0.288 108 V C 0.122 176.237 176.094 0.035 0.000 1.016 108 V CA -0.261 62.054 62.300 0.025 0.000 0.840 108 V CB 0.995 32.834 31.823 0.025 0.000 0.994 108 V HN 1.166 nan 8.190 nan 0.000 0.431 109 c N 5.573 124.190 118.600 0.028 0.000 2.459 109 c HA 0.864 5.434 4.570 -0.000 0.000 0.374 109 c C 0.718 174.830 174.090 0.038 0.000 1.241 109 c CA -0.093 56.254 56.329 0.030 0.000 2.352 109 c CB 0.665 43.177 42.510 0.003 0.000 2.490 109 c HN 1.063 nan 8.230 nan 0.000 0.583 110 S N 0.471 116.201 115.700 0.050 0.000 2.671 110 S HA 0.850 5.320 4.470 -0.000 0.000 0.277 110 S C -1.060 173.497 174.600 -0.072 0.000 1.165 110 S CA -0.651 57.587 58.200 0.063 0.000 0.822 110 S CB 0.873 64.178 63.200 0.175 0.000 1.150 110 S HN 0.826 nan 8.310 nan 0.000 0.479 111 c N 0.204 118.768 118.600 -0.060 0.000 3.044 111 c HA 0.868 5.438 4.570 -0.000 0.000 0.315 111 c C 0.840 174.892 174.090 -0.063 0.000 1.320 111 c CA -0.631 55.535 56.329 -0.271 0.000 1.582 111 c CB 1.463 43.900 42.510 -0.121 0.000 2.039 111 c HN 1.025 nan 8.230 nan 0.000 0.466 112 T N -0.173 114.297 114.554 -0.140 0.000 2.788 112 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 112 T C -0.039 174.800 174.700 0.232 0.000 0.984 112 T CA -0.014 62.195 62.100 0.182 0.000 0.972 112 T CB 0.477 69.430 68.868 0.142 0.000 1.039 112 T HN 0.769 nan 8.240 nan 0.000 0.530 113 E N -0.561 119.770 120.200 0.218 0.000 2.437 113 E HA 0.307 4.657 4.350 -0.000 0.000 0.263 113 E C 1.138 177.859 176.600 0.201 0.000 1.030 113 E CA 0.999 57.503 56.400 0.173 0.000 0.934 113 E CB -0.046 29.728 29.700 0.123 0.000 0.943 113 E HN 0.927 nan 8.360 nan 0.000 0.444 114 G N 2.428 111.279 108.800 0.085 0.000 2.199 114 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 114 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 114 G C -0.465 174.276 174.900 -0.265 0.000 0.982 114 G CA 0.424 45.482 45.100 -0.069 0.000 0.632 114 G HN 0.511 nan 8.290 nan 0.000 0.529 115 Y N -0.381 119.913 120.300 -0.009 0.000 2.587 115 Y HA 0.830 5.379 4.550 -0.001 0.000 0.337 115 Y C 0.668 176.553 175.900 -0.024 0.000 1.065 115 Y CA -1.020 57.062 58.100 -0.029 0.000 1.126 115 Y CB 1.542 39.968 38.460 -0.056 0.000 1.279 115 Y HN 0.189 nan 8.280 nan 0.000 0.489 116 R N 1.509 122.086 120.500 0.127 0.000 2.725 116 R HA 0.447 4.787 4.340 -0.000 0.000 0.277 116 R C -1.654 174.679 176.300 0.055 0.000 0.987 116 R CA -0.907 55.232 56.100 0.064 0.000 0.901 116 R CB 1.598 31.912 30.300 0.024 0.000 1.207 116 R HN 0.800 nan 8.270 nan 0.000 0.463 117 L N 3.899 125.142 121.223 0.033 0.000 2.477 117 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 117 L C 0.670 177.548 176.870 0.012 0.000 1.157 117 L CA 0.093 54.943 54.840 0.015 0.000 0.889 117 L CB 0.904 42.971 42.059 0.013 0.000 1.158 117 L HN 0.902 nan 8.230 nan 0.000 0.473 118 A N 4.361 127.185 122.820 0.008 0.000 2.250 118 A HA -0.078 4.242 4.320 -0.000 0.000 0.284 118 A C 1.262 178.847 177.584 0.002 0.000 1.269 118 A CA 0.534 52.574 52.037 0.005 0.000 0.834 118 A CB 0.047 19.047 19.000 0.001 0.000 1.146 118 A HN 0.896 nan 8.150 nan 0.000 0.509 119 E N -0.667 119.533 120.200 -0.000 0.000 2.122 119 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 119 E C 1.294 177.893 176.600 -0.001 0.000 0.977 119 E CA 1.079 57.478 56.400 -0.001 0.000 0.820 119 E CB -0.241 29.458 29.700 -0.002 0.000 0.770 119 E HN 0.784 nan 8.360 nan 0.000 0.462 120 N N 0.326 119.025 118.700 -0.002 0.000 2.571 120 N HA -0.129 4.611 4.740 -0.000 0.000 0.189 120 N C 0.102 175.610 175.510 -0.003 0.000 1.154 120 N CA 0.549 53.597 53.050 -0.003 0.000 0.907 120 N CB 0.088 38.572 38.487 -0.005 0.000 0.977 120 N HN -0.024 nan 8.380 nan 0.000 0.449 121 Q N -1.673 118.126 119.800 -0.002 0.000 2.452 121 Q HA -0.249 4.091 4.340 -0.000 0.000 0.248 121 Q C 0.553 176.550 176.000 -0.005 0.000 0.874 121 Q CA 1.938 57.741 55.803 -0.001 0.000 1.208 121 Q CB -1.619 27.120 28.738 0.002 0.000 1.569 121 Q HN 0.916 nan 8.270 nan 0.000 0.579 122 K N -4.046 116.348 120.400 -0.011 0.000 2.556 122 K HA 0.373 4.693 4.320 -0.000 0.000 0.201 122 K C 0.337 176.916 176.600 -0.035 0.000 1.423 122 K CA 0.250 56.525 56.287 -0.019 0.000 1.010 122 K CB 0.407 32.898 32.500 -0.015 0.000 1.409 122 K HN -0.006 nan 8.250 nan 0.000 0.538 123 S N 0.855 116.538 115.700 -0.029 0.000 2.617 123 S HA 0.370 4.840 4.470 -0.000 0.000 0.269 123 S C -0.307 174.274 174.600 -0.031 0.000 1.292 123 S CA -0.773 57.406 58.200 -0.035 0.000 1.010 123 S CB 1.228 64.416 63.200 -0.020 0.000 0.944 123 S HN 0.333 nan 8.310 nan 0.000 0.536 124 c N 2.028 120.605 118.600 -0.038 0.000 2.382 124 c HA 0.611 5.181 4.570 -0.000 0.000 0.327 124 c C 0.044 174.209 174.090 0.124 0.000 1.250 124 c CA -0.811 55.524 56.329 0.011 0.000 1.707 124 c CB 0.272 42.713 42.510 -0.115 0.000 2.272 124 c HN 0.846 nan 8.230 nan 0.000 0.506 125 E N 2.193 122.490 120.200 0.163 0.000 2.288 125 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 125 E C -2.817 173.806 176.600 0.038 0.000 0.885 125 E CA -1.933 54.537 56.400 0.116 0.000 0.767 125 E CB 1.486 31.204 29.700 0.031 0.000 1.220 125 E HN 0.346 nan 8.360 nan 0.000 0.427 126 P HA -0.058 nan 4.420 nan 0.000 0.265 126 P C -0.431 176.736 177.300 -0.223 0.000 1.193 126 P CA 0.441 63.325 63.100 -0.359 0.000 0.765 126 P CB 0.712 32.240 31.700 -0.287 0.000 0.823 127 A N 2.909 125.585 122.820 -0.241 0.000 2.287 127 A HA 0.295 4.615 4.320 -0.000 0.000 0.214 127 A C 0.582 178.089 177.584 -0.128 0.000 1.228 127 A CA 0.412 52.368 52.037 -0.135 0.000 0.939 127 A CB -0.035 18.914 19.000 -0.085 0.000 0.992 127 A HN 0.425 nan 8.150 nan 0.000 0.502 128 V N -4.484 115.327 119.914 -0.171 0.000 3.113 128 V HA 0.564 4.684 4.120 -0.000 0.000 0.316 128 V C -2.174 173.811 176.094 -0.181 0.000 1.125 128 V CA -1.716 60.507 62.300 -0.128 0.000 1.026 128 V CB 0.907 32.679 31.823 -0.084 0.000 1.080 128 V HN 0.030 nan 8.190 nan 0.000 0.444 129 P HA 0.022 nan 4.420 nan 0.000 0.215 129 P C -0.130 176.772 177.300 -0.663 0.000 1.157 129 P CA 1.623 64.512 63.100 -0.352 0.000 0.868 129 P CB -0.038 31.576 31.700 -0.143 0.000 0.788 130 F N -0.123 119.787 119.950 -0.067 0.000 2.686 130 F HA 0.312 4.839 4.527 0.001 0.000 0.365 130 F C -2.052 173.703 175.800 -0.075 0.000 1.196 130 F CA -2.282 55.683 58.000 -0.059 0.000 1.198 130 F CB 0.563 39.545 39.000 -0.030 0.000 1.454 130 F HN -0.135 nan 8.300 nan 0.000 0.539 131 P HA 0.105 nan 4.420 nan 0.000 0.271 131 P C 0.123 177.469 177.300 0.077 0.000 1.218 131 P CA -0.335 62.682 63.100 -0.138 0.000 0.780 131 P CB 0.957 32.281 31.700 -0.628 0.000 0.901 132 C N -0.163 119.234 119.300 0.162 0.000 2.741 132 C HA 0.472 4.932 4.460 -0.000 0.000 0.403 132 C C 1.768 176.892 174.990 0.224 0.000 1.282 132 C CA 0.460 59.591 59.018 0.188 0.000 2.053 132 C CB -1.297 26.550 27.740 0.178 0.000 2.731 132 C HN 1.008 nan 8.230 nan 0.000 0.680 133 G N 1.791 110.677 108.800 0.144 0.000 2.180 133 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 133 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 133 G C 0.099 175.067 174.900 0.113 0.000 0.989 133 G CA 0.812 45.979 45.100 0.113 0.000 0.692 133 G HN 1.046 nan 8.290 nan 0.000 0.526 134 R N -0.935 119.646 120.500 0.135 0.000 2.670 134 R HA 0.561 4.901 4.340 -0.000 0.000 0.289 134 R C -0.251 176.109 176.300 0.100 0.000 0.965 134 R CA -0.871 55.299 56.100 0.117 0.000 0.899 134 R CB 2.246 32.631 30.300 0.142 0.000 1.173 134 R HN 0.054 nan 8.270 nan 0.000 0.456 135 V N 2.301 122.261 119.914 0.077 0.000 2.461 135 V HA 0.082 4.202 4.120 -0.000 0.000 0.275 135 V C 0.858 176.997 176.094 0.075 0.000 1.047 135 V CA 0.145 62.486 62.300 0.068 0.000 0.955 135 V CB 1.383 33.234 31.823 0.047 0.000 0.988 135 V HN 1.016 nan 8.190 nan 0.000 0.471 136 S N 2.577 118.336 115.700 0.097 0.000 2.629 136 S HA 0.245 4.715 4.470 -0.000 0.000 0.236 136 S C -0.007 174.645 174.600 0.087 0.000 1.010 136 S CA -0.335 57.926 58.200 0.102 0.000 0.981 136 S CB 0.427 63.732 63.200 0.175 0.000 0.919 136 S HN 0.348 nan 8.310 nan 0.000 0.514 137 V N 2.700 122.654 119.914 0.068 0.000 2.465 137 V HA 0.411 4.531 4.120 -0.000 0.000 0.279 137 V C 0.805 176.921 176.094 0.036 0.000 1.045 137 V CA -0.639 61.692 62.300 0.051 0.000 0.938 137 V CB 1.325 33.170 31.823 0.038 0.000 0.986 137 V HN 0.500 nan 8.190 nan 0.000 0.467 138 S N 4.402 120.120 115.700 0.030 0.000 3.448 138 S HA -0.108 4.362 4.470 -0.000 0.000 0.408 138 S C 0.669 175.281 174.600 0.019 0.000 1.128 138 S CA -0.123 58.090 58.200 0.022 0.000 1.339 138 S CB -0.372 62.839 63.200 0.018 0.000 0.915 138 S HN 0.747 nan 8.310 nan 0.000 0.546 139 Q N 4.230 124.041 119.800 0.019 0.000 2.604 139 Q HA -0.095 4.245 4.340 -0.000 0.000 0.307 139 Q C 0.005 176.013 176.000 0.013 0.000 1.208 139 Q CA 1.217 57.030 55.803 0.016 0.000 1.059 139 Q CB -1.255 27.492 28.738 0.015 0.000 1.127 139 Q HN 0.921 nan 8.270 nan 0.000 0.425 140 T N 1.959 116.520 114.554 0.013 0.000 2.183 140 T HA -0.175 4.175 4.350 -0.000 0.000 0.552 140 T C -0.150 174.555 174.700 0.009 0.000 0.866 140 T CA 0.838 62.944 62.100 0.010 0.000 2.936 140 T CB -1.429 67.444 68.868 0.009 0.000 1.770 140 T HN 1.145 nan 8.240 nan 0.000 0.456 141 S N 0.219 115.924 115.700 0.010 0.000 3.465 141 S HA -0.147 4.323 4.470 -0.000 0.000 0.849 141 S C 0.177 174.783 174.600 0.010 0.000 1.200 141 S CA 0.785 58.990 58.200 0.009 0.000 0.947 141 S CB 0.063 63.268 63.200 0.007 0.000 0.609 141 S HN 1.254 nan 8.310 nan 0.000 0.300 142 K N 1.876 122.281 120.400 0.009 0.000 2.258 142 K HA 0.676 4.996 4.320 -0.000 0.000 0.264 142 K C 0.107 176.711 176.600 0.008 0.000 1.007 142 K CA 0.356 56.649 56.287 0.010 0.000 0.941 142 K CB 0.280 32.786 32.500 0.009 0.000 0.966 142 K HN 0.808 nan 8.250 nan 0.000 0.480 143 L N -1.235 119.993 121.223 0.007 0.000 2.309 143 L HA 0.739 5.079 4.340 -0.000 0.000 0.240 143 L C -0.903 175.970 176.870 0.004 0.000 1.136 143 L CA -0.685 54.158 54.840 0.005 0.000 0.985 143 L CB 1.382 43.444 42.059 0.005 0.000 1.572 143 L HN 0.485 nan 8.230 nan 0.000 0.426 144 T N -0.333 114.223 114.554 0.003 0.000 2.933 144 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 144 T C -0.969 173.732 174.700 0.001 0.000 1.092 144 T CA -0.565 61.536 62.100 0.002 0.000 1.008 144 T CB 2.310 71.179 68.868 0.002 0.000 1.102 144 T HN 0.855 nan 8.240 nan 0.000 0.469 145 R N 0.000 120.500 120.500 0.000 0.000 0.000 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 145 R CA 0.000 56.100 56.100 -0.001 0.000 0.000 145 R CB 0.000 30.299 30.300 -0.001 0.000 0.000 145 R HN 0.000 nan 8.270 nan 0.000 0.000