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 2wpm_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 0.006 0.000 1.349 87 T CB 0.000 68.871 68.868 0.006 0.000 0.612 88 c N 0.405 119.011 118.600 0.011 0.000 5.885 88 c HA -0.319 4.250 4.570 -0.000 0.000 0.328 88 c C 2.541 176.638 174.090 0.012 0.000 2.429 88 c CA 1.255 57.593 56.329 0.016 0.000 2.193 88 c CB -2.013 40.509 42.510 0.019 0.000 3.232 88 c HN 0.853 nan 8.230 nan 0.000 0.264 89 N N 0.756 119.461 118.700 0.009 0.000 2.011 89 N HA -0.106 4.634 4.740 -0.000 0.000 0.199 89 N C 0.472 175.985 175.510 0.006 0.000 1.047 89 N CA 1.793 54.846 53.050 0.007 0.000 0.863 89 N CB -0.126 38.364 38.487 0.005 0.000 1.056 89 N HN 0.565 nan 8.380 nan 0.000 0.427 90 I N 1.699 122.271 120.570 0.004 0.000 2.377 90 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 90 I C 0.572 176.690 176.117 0.002 0.000 0.987 90 I CA -0.339 60.962 61.300 0.003 0.000 1.185 90 I CB 1.536 39.537 38.000 0.001 0.000 1.341 90 I HN 0.110 nan 8.210 nan 0.000 0.455 91 K N 4.460 124.861 120.400 0.001 0.000 3.035 91 K HA -0.281 4.039 4.320 -0.000 0.000 0.262 91 K C 0.602 177.201 176.600 -0.001 0.000 1.024 91 K CA 0.849 57.135 56.287 -0.002 0.000 0.748 91 K CB -1.492 31.004 32.500 -0.005 0.000 1.247 91 K HN 1.020 nan 8.250 nan 0.000 0.482 92 N N -0.686 118.017 118.700 0.005 0.000 2.693 92 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 92 N C 0.541 176.056 175.510 0.008 0.000 1.119 92 N CA 1.104 54.160 53.050 0.011 0.000 0.717 92 N CB -0.760 37.732 38.487 0.008 0.000 1.071 92 N HN 0.799 nan 8.380 nan 0.000 0.555 93 G N 0.123 108.926 108.800 0.005 0.000 2.225 93 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 93 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 93 G C 0.469 175.368 174.900 -0.002 0.000 1.024 93 G CA 1.005 46.107 45.100 0.003 0.000 0.784 93 G HN 0.712 nan 8.290 nan 0.000 0.507 94 R N -3.582 116.913 120.500 -0.008 0.000 3.774 94 R HA -0.179 4.161 4.340 -0.000 0.000 0.320 94 R C 0.546 176.832 176.300 -0.024 0.000 1.175 94 R CA 0.936 57.027 56.100 -0.015 0.000 0.849 94 R CB -2.862 27.431 30.300 -0.012 0.000 1.365 94 R HN 0.770 nan 8.270 nan 0.000 0.502 95 c N -0.334 118.250 118.600 -0.027 0.000 2.295 95 c HA 0.231 4.801 4.570 -0.000 0.000 0.331 95 c C 2.210 176.252 174.090 -0.080 0.000 1.280 95 c CA -0.711 55.590 56.329 -0.046 0.000 1.746 95 c CB 1.416 43.912 42.510 -0.024 0.000 2.328 95 c HN 0.550 nan 8.230 nan 0.000 0.521 96 E N 1.193 121.324 120.200 -0.115 0.000 2.110 96 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 96 E C 1.463 177.927 176.600 -0.227 0.000 0.988 96 E CA 1.649 57.959 56.400 -0.150 0.000 0.804 96 E CB 0.317 29.919 29.700 -0.163 0.000 0.745 96 E HN 0.770 nan 8.360 nan 0.000 0.458 97 Q N -1.379 118.223 119.800 -0.331 0.000 2.418 97 Q HA 0.177 4.517 4.340 -0.000 0.000 0.176 97 Q C -0.308 175.419 176.000 -0.456 0.000 0.747 97 Q CA -0.157 55.289 55.803 -0.596 0.000 0.776 97 Q CB 0.463 28.568 28.738 -1.054 0.000 1.118 97 Q HN 0.012 nan 8.270 nan 0.000 0.570 98 F N -0.067 119.858 119.950 -0.042 0.000 2.470 98 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 98 F C -0.169 175.619 175.800 -0.019 0.000 1.072 98 F CA -1.664 56.321 58.000 -0.026 0.000 0.989 98 F CB 1.239 40.228 39.000 -0.018 0.000 1.193 98 F HN 0.167 nan 8.300 nan 0.000 0.481 99 c N 2.532 121.245 118.600 0.189 0.000 2.626 99 c HA 0.778 5.348 4.570 -0.000 0.000 0.310 99 c C -0.841 173.294 174.090 0.074 0.000 1.191 99 c CA -0.685 55.701 56.329 0.095 0.000 1.517 99 c CB 1.040 43.584 42.510 0.057 0.000 2.102 99 c HN 0.953 nan 8.230 nan 0.000 0.479 100 K N 3.345 123.776 120.400 0.052 0.000 2.469 100 K HA 0.454 4.774 4.320 -0.000 0.000 0.254 100 K C -1.052 175.562 176.600 0.023 0.000 0.939 100 K CA -0.466 55.841 56.287 0.033 0.000 0.812 100 K CB 1.192 33.711 32.500 0.032 0.000 1.301 100 K HN 0.759 nan 8.250 nan 0.000 0.433 101 N N 1.888 120.597 118.700 0.016 0.000 2.420 101 N HA 0.117 4.857 4.740 -0.000 0.000 0.249 101 N C -0.659 174.857 175.510 0.010 0.000 1.033 101 N CA -0.071 52.986 53.050 0.012 0.000 0.944 101 N CB 1.525 40.018 38.487 0.009 0.000 1.113 101 N HN 0.629 nan 8.380 nan 0.000 0.502 102 S N 0.827 116.533 115.700 0.010 0.000 2.707 102 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 102 S C 0.538 175.142 174.600 0.006 0.000 1.179 102 S CA -0.962 57.243 58.200 0.009 0.000 0.992 102 S CB 1.136 64.341 63.200 0.010 0.000 1.030 102 S HN 0.559 nan 8.310 nan 0.000 0.554 103 A N 0.237 123.060 122.820 0.006 0.000 2.536 103 A HA 0.322 4.642 4.320 -0.000 0.000 0.234 103 A C 0.258 177.844 177.584 0.004 0.000 1.076 103 A CA 0.316 52.355 52.037 0.004 0.000 0.769 103 A CB -1.289 17.713 19.000 0.004 0.000 1.020 103 A HN 1.039 nan 8.150 nan 0.000 0.508 104 D N 0.559 120.961 120.400 0.003 0.000 2.697 104 D HA -0.155 4.485 4.640 -0.000 0.000 0.238 104 D C 0.077 176.379 176.300 0.003 0.000 1.152 104 D CA 1.564 55.566 54.000 0.003 0.000 0.666 104 D CB -1.408 39.394 40.800 0.003 0.000 1.037 104 D HN 0.678 nan 8.370 nan 0.000 0.423 105 N N -1.766 116.936 118.700 0.004 0.000 2.701 105 N HA -0.277 4.463 4.740 -0.000 0.000 0.250 105 N C 0.198 175.710 175.510 0.005 0.000 1.046 105 N CA 1.284 54.336 53.050 0.004 0.000 0.733 105 N CB -0.389 38.100 38.487 0.003 0.000 0.973 105 N HN 0.456 nan 8.380 nan 0.000 0.541 106 K N 0.412 120.815 120.400 0.005 0.000 2.143 106 K HA 0.468 4.788 4.320 -0.000 0.000 0.272 106 K C -0.396 176.209 176.600 0.008 0.000 1.001 106 K CA -0.523 55.768 56.287 0.006 0.000 0.915 106 K CB 1.207 33.710 32.500 0.006 0.000 1.047 106 K HN -0.059 nan 8.250 nan 0.000 0.458 107 V N 4.352 124.271 119.914 0.008 0.000 2.439 107 V HA 0.378 4.498 4.120 -0.000 0.000 0.282 107 V C -0.729 175.373 176.094 0.013 0.000 1.039 107 V CA -0.897 61.410 62.300 0.011 0.000 0.913 107 V CB 1.404 33.232 31.823 0.009 0.000 0.983 107 V HN 0.546 nan 8.190 nan 0.000 0.460 108 V N 5.906 125.832 119.914 0.019 0.000 2.325 108 V HA 0.414 4.534 4.120 -0.000 0.000 0.280 108 V C 0.030 176.144 176.094 0.034 0.000 1.016 108 V CA -0.284 62.030 62.300 0.023 0.000 0.818 108 V CB 0.722 32.560 31.823 0.024 0.000 1.019 108 V HN 1.047 nan 8.190 nan 0.000 0.434 109 c N 5.151 123.767 118.600 0.027 0.000 2.595 109 c HA 0.825 5.395 4.570 -0.000 0.000 0.384 109 c C 0.834 174.952 174.090 0.046 0.000 1.289 109 c CA 0.211 56.557 56.329 0.029 0.000 2.372 109 c CB 0.598 43.107 42.510 -0.002 0.000 2.593 109 c HN 1.092 nan 8.230 nan 0.000 0.639 110 S N 0.235 115.974 115.700 0.066 0.000 2.596 110 S HA 0.776 5.246 4.470 -0.000 0.000 0.270 110 S C -1.140 173.476 174.600 0.028 0.000 1.155 110 S CA -0.691 57.573 58.200 0.106 0.000 0.827 110 S CB 0.743 64.066 63.200 0.205 0.000 1.130 110 S HN 0.837 nan 8.310 nan 0.000 0.467 111 c N 0.770 119.397 118.600 0.046 0.000 2.913 111 c HA 0.883 5.453 4.570 -0.000 0.000 0.322 111 c C 0.819 174.996 174.090 0.145 0.000 1.292 111 c CA -0.596 55.668 56.329 -0.110 0.000 1.649 111 c CB 1.552 44.022 42.510 -0.067 0.000 2.139 111 c HN 1.024 nan 8.230 nan 0.000 0.475 112 T N 0.028 114.650 114.554 0.113 0.000 2.874 112 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 112 T C -0.096 174.800 174.700 0.326 0.000 0.994 112 T CA 0.038 62.342 62.100 0.340 0.000 1.015 112 T CB 0.632 69.701 68.868 0.335 0.000 1.028 112 T HN 0.786 nan 8.240 nan 0.000 0.523 113 E N 0.678 121.023 120.200 0.241 0.000 2.653 113 E HA 0.234 4.584 4.350 -0.000 0.000 0.264 113 E C 1.237 177.909 176.600 0.120 0.000 0.949 113 E CA 1.822 58.315 56.400 0.156 0.000 0.953 113 E CB -0.441 29.323 29.700 0.108 0.000 0.925 113 E HN 0.978 nan 8.360 nan 0.000 0.475 114 G N 2.338 111.140 108.800 0.003 0.000 2.143 114 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 114 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 114 G C -0.458 174.194 174.900 -0.413 0.000 0.981 114 G CA 0.420 45.403 45.100 -0.195 0.000 0.665 114 G HN 0.412 nan 8.290 nan 0.000 0.528 115 Y N -0.824 119.479 120.300 0.004 0.000 2.605 115 Y HA 0.814 5.364 4.550 -0.000 0.000 0.343 115 Y C 0.330 176.224 175.900 -0.010 0.000 1.036 115 Y CA -1.070 57.022 58.100 -0.013 0.000 1.065 115 Y CB 1.765 40.207 38.460 -0.030 0.000 1.288 115 Y HN 0.441 nan 8.280 nan 0.000 0.481 116 R N -0.016 120.590 120.500 0.176 0.000 2.698 116 R HA 0.511 4.851 4.340 -0.000 0.000 0.275 116 R C -2.093 174.243 176.300 0.061 0.000 1.001 116 R CA -0.842 55.310 56.100 0.088 0.000 0.896 116 R CB 0.502 30.831 30.300 0.048 0.000 1.218 116 R HN 0.674 nan 8.270 nan 0.000 0.462 117 L N 2.742 123.986 121.223 0.035 0.000 2.698 117 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 117 L C 0.537 177.413 176.870 0.010 0.000 1.154 117 L CA 0.052 54.900 54.840 0.013 0.000 0.964 117 L CB 0.223 42.289 42.059 0.012 0.000 1.272 117 L HN 0.966 nan 8.230 nan 0.000 0.483 118 A N 3.916 126.737 122.820 0.003 0.000 2.492 118 A HA -0.039 4.281 4.320 -0.000 0.000 0.236 118 A C 1.460 179.043 177.584 -0.001 0.000 1.078 118 A CA 0.021 52.059 52.037 0.002 0.000 0.773 118 A CB 0.263 19.259 19.000 -0.005 0.000 1.023 118 A HN 0.856 nan 8.150 nan 0.000 0.504 119 E N 1.498 121.698 120.200 -0.001 0.000 2.132 119 E HA -0.346 4.004 4.350 -0.000 0.000 0.218 119 E C 1.422 178.020 176.600 -0.003 0.000 1.058 119 E CA 2.538 58.937 56.400 -0.002 0.000 0.882 119 E CB -0.525 29.174 29.700 -0.003 0.000 0.774 119 E HN 0.903 nan 8.360 nan 0.000 0.467 120 N N 0.527 119.224 118.700 -0.006 0.000 2.588 120 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 120 N C 0.641 176.146 175.510 -0.007 0.000 1.094 120 N CA 1.424 54.470 53.050 -0.007 0.000 0.921 120 N CB -0.232 38.249 38.487 -0.010 0.000 0.959 120 N HN 0.181 nan 8.380 nan 0.000 0.448 121 Q N -2.351 117.445 119.800 -0.006 0.000 2.424 121 Q HA -0.196 4.143 4.340 -0.000 0.000 0.234 121 Q C 0.173 176.167 176.000 -0.011 0.000 0.748 121 Q CA 1.695 57.495 55.803 -0.005 0.000 1.286 121 Q CB -1.472 27.265 28.738 -0.001 0.000 1.494 121 Q HN 0.725 nan 8.270 nan 0.000 0.683 122 K N -1.909 118.480 120.400 -0.019 0.000 2.431 122 K HA 0.318 4.638 4.320 -0.000 0.000 0.213 122 K C 0.311 176.881 176.600 -0.050 0.000 1.258 122 K CA 0.311 56.580 56.287 -0.030 0.000 0.845 122 K CB 0.293 32.777 32.500 -0.026 0.000 1.498 122 K HN -0.002 nan 8.250 nan 0.000 0.451 123 S N 0.928 116.600 115.700 -0.046 0.000 2.576 123 S HA 0.058 4.528 4.470 -0.000 0.000 0.272 123 S C -0.009 174.553 174.600 -0.064 0.000 1.352 123 S CA -0.300 57.864 58.200 -0.060 0.000 1.021 123 S CB 0.497 63.673 63.200 -0.040 0.000 0.887 123 S HN 0.276 nan 8.310 nan 0.000 0.542 124 c N 2.249 120.793 118.600 -0.094 0.000 2.379 124 c HA 0.562 5.132 4.570 -0.000 0.000 0.323 124 c C 0.246 174.353 174.090 0.028 0.000 1.262 124 c CA -0.760 55.522 56.329 -0.079 0.000 1.581 124 c CB 0.195 42.544 42.510 -0.268 0.000 2.221 124 c HN 0.810 nan 8.230 nan 0.000 0.497 125 E N 2.444 122.719 120.200 0.126 0.000 2.256 125 E HA 0.362 4.712 4.350 -0.000 0.000 0.267 125 E C -2.654 174.068 176.600 0.204 0.000 0.892 125 E CA -1.821 54.670 56.400 0.152 0.000 0.775 125 E CB 1.753 31.488 29.700 0.058 0.000 1.207 125 E HN 0.356 nan 8.360 nan 0.000 0.420 126 P HA -0.060 nan 4.420 nan 0.000 0.262 126 P C -0.578 176.652 177.300 -0.117 0.000 1.182 126 P CA 0.477 63.499 63.100 -0.130 0.000 0.761 126 P CB 0.611 32.235 31.700 -0.126 0.000 0.795 127 A N 3.076 125.790 122.820 -0.176 0.000 2.508 127 A HA 0.404 4.724 4.320 -0.000 0.000 0.257 127 A C 0.299 177.809 177.584 -0.123 0.000 1.226 127 A CA 0.117 52.090 52.037 -0.106 0.000 0.947 127 A CB -0.015 18.947 19.000 -0.062 0.000 1.079 127 A HN 0.424 nan 8.150 nan 0.000 0.531 128 V N -5.321 114.487 119.914 -0.178 0.000 3.147 128 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 128 V C -2.575 173.387 176.094 -0.220 0.000 1.209 128 V CA -1.627 60.579 62.300 -0.157 0.000 1.023 128 V CB 1.120 32.867 31.823 -0.127 0.000 1.059 128 V HN 0.010 nan 8.190 nan 0.000 0.435 129 P HA 0.049 nan 4.420 nan 0.000 0.215 129 P C -0.089 176.689 177.300 -0.870 0.000 1.153 129 P CA 1.693 64.498 63.100 -0.492 0.000 0.853 129 P CB -0.036 31.460 31.700 -0.340 0.000 0.788 130 F N -0.157 119.752 119.950 -0.069 0.000 2.660 130 F HA 0.300 4.827 4.527 0.000 0.000 0.352 130 F C -2.086 173.658 175.800 -0.094 0.000 1.257 130 F CA -2.182 55.780 58.000 -0.064 0.000 1.200 130 F CB 0.685 39.663 39.000 -0.037 0.000 1.473 130 F HN -0.151 nan 8.300 nan 0.000 0.561 131 P HA 0.111 nan 4.420 nan 0.000 0.275 131 P C 0.170 177.461 177.300 -0.015 0.000 1.227 131 P CA -0.320 62.649 63.100 -0.218 0.000 0.781 131 P CB 0.932 32.243 31.700 -0.647 0.000 0.906 132 C N 0.616 119.940 119.300 0.040 0.000 2.674 132 C HA 0.407 4.867 4.460 -0.000 0.000 0.405 132 C C 1.762 176.870 174.990 0.197 0.000 1.285 132 C CA 0.544 59.640 59.018 0.131 0.000 1.845 132 C CB -1.498 26.331 27.740 0.147 0.000 2.689 132 C HN 1.030 nan 8.230 nan 0.000 0.643 133 G N 2.289 111.173 108.800 0.140 0.000 2.175 133 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 133 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 133 G C 0.085 175.054 174.900 0.115 0.000 0.979 133 G CA 0.780 45.953 45.100 0.121 0.000 0.663 133 G HN 1.062 nan 8.290 nan 0.000 0.533 134 R N -0.858 119.720 120.500 0.130 0.000 2.670 134 R HA 0.562 4.902 4.340 -0.000 0.000 0.289 134 R C -0.434 175.926 176.300 0.100 0.000 0.965 134 R CA -0.890 55.279 56.100 0.114 0.000 0.899 134 R CB 2.382 32.765 30.300 0.139 0.000 1.173 134 R HN 0.051 nan 8.270 nan 0.000 0.456 135 V N 2.481 122.441 119.914 0.078 0.000 2.385 135 V HA 0.052 4.172 4.120 -0.000 0.000 0.269 135 V C 1.062 177.204 176.094 0.081 0.000 1.043 135 V CA 0.232 62.574 62.300 0.070 0.000 0.906 135 V CB 1.146 32.997 31.823 0.047 0.000 0.995 135 V HN 1.020 nan 8.190 nan 0.000 0.467 136 S N 3.152 118.918 115.700 0.110 0.000 2.526 136 S HA 0.040 4.510 4.470 -0.000 0.000 0.220 136 S C 1.410 176.075 174.600 0.107 0.000 1.017 136 S CA 0.304 58.579 58.200 0.125 0.000 0.930 136 S CB 0.512 63.843 63.200 0.218 0.000 0.856 136 S HN 0.330 nan 8.310 nan 0.000 0.497 137 V N 2.122 122.086 119.914 0.083 0.000 2.220 137 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 137 V C 1.263 177.383 176.094 0.044 0.000 1.049 137 V CA 1.753 64.087 62.300 0.056 0.000 1.003 137 V CB -1.503 30.338 31.823 0.031 0.000 0.634 137 V HN 0.720 nan 8.190 nan 0.000 0.444 138 S N 0.271 115.993 115.700 0.036 0.000 3.706 138 S HA -0.200 4.270 4.470 -0.000 0.000 0.363 138 S C 0.199 174.812 174.600 0.022 0.000 0.999 138 S CA 0.501 58.718 58.200 0.028 0.000 1.143 138 S CB -1.236 61.981 63.200 0.029 0.000 0.902 138 S HN 0.730 nan 8.310 nan 0.000 0.476 139 Q N -0.849 118.962 119.800 0.019 0.000 2.410 139 Q HA -0.321 4.019 4.340 -0.000 0.000 0.369 139 Q C 1.428 177.437 176.000 0.015 0.000 1.342 139 Q CA 1.959 57.770 55.803 0.014 0.000 1.133 139 Q CB -2.573 26.172 28.738 0.011 0.000 1.288 139 Q HN 1.452 nan 8.270 nan 0.000 0.320 140 T N -3.415 111.150 114.554 0.017 0.000 13.512 140 T HA -0.357 3.993 4.350 -0.000 0.000 0.419 140 T C 0.466 175.176 174.700 0.017 0.000 1.441 140 T CA 1.743 63.853 62.100 0.018 0.000 2.352 140 T CB -1.001 67.875 68.868 0.013 0.000 2.794 140 T HN 1.123 nan 8.240 nan 0.000 0.542 141 S N 1.052 116.760 115.700 0.013 0.000 2.536 141 S HA 0.579 5.049 4.470 -0.000 0.000 0.246 141 S C -0.767 173.839 174.600 0.009 0.000 1.077 141 S CA 0.051 58.258 58.200 0.012 0.000 1.091 141 S CB 1.056 64.262 63.200 0.011 0.000 1.148 141 S HN 0.880 nan 8.310 nan 0.000 0.447 142 K N 4.712 125.117 120.400 0.009 0.000 3.278 142 K HA 0.431 4.751 4.320 -0.000 0.000 0.200 142 K C -0.901 175.703 176.600 0.007 0.000 1.107 142 K CA -0.302 55.990 56.287 0.007 0.000 0.923 142 K CB -0.091 32.413 32.500 0.007 0.000 0.787 142 K HN 0.568 nan 8.250 nan 0.000 0.481 143 L N -4.357 116.870 121.223 0.007 0.000 3.042 143 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 143 L C 1.198 178.071 176.870 0.005 0.000 1.032 143 L CA -0.716 54.128 54.840 0.006 0.000 1.001 143 L CB -0.183 41.880 42.059 0.006 0.000 1.587 143 L HN -0.010 nan 8.230 nan 0.000 0.368 144 T N -2.731 111.826 114.554 0.004 0.000 2.684 144 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 144 T C 1.049 175.751 174.700 0.004 0.000 1.036 144 T CA 1.314 63.416 62.100 0.003 0.000 1.148 144 T CB -0.354 68.516 68.868 0.003 0.000 0.863 144 T HN 0.933 nan 8.240 nan 0.000 0.436 145 R N 0.000 120.503 120.500 0.005 0.000 0.000 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 145 R CA 0.000 56.103 56.100 0.005 0.000 0.000 145 R CB 0.000 30.304 30.300 0.006 0.000 0.000 145 R HN 0.000 nan 8.270 nan 0.000 0.000