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 2wpj_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 0.005 0.000 0.612 88 c N 2.187 120.794 118.600 0.011 0.000 2.511 88 c HA 0.046 4.615 4.570 -0.000 0.000 0.277 88 c C 2.683 176.781 174.090 0.012 0.000 1.451 88 c CA 0.039 56.377 56.329 0.015 0.000 1.735 88 c CB -1.703 40.819 42.510 0.020 0.000 1.704 88 c HN 0.872 nan 8.230 nan 0.000 0.571 89 N N 1.480 120.185 118.700 0.009 0.000 2.061 89 N HA -0.057 4.683 4.740 -0.000 0.000 0.193 89 N C 0.513 176.027 175.510 0.006 0.000 1.030 89 N CA 1.101 54.156 53.050 0.007 0.000 0.856 89 N CB -0.006 38.484 38.487 0.005 0.000 1.023 89 N HN 0.390 nan 8.380 nan 0.000 0.424 90 I N 0.759 121.332 120.570 0.005 0.000 2.377 90 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 90 I C 0.978 177.097 176.117 0.004 0.000 0.987 90 I CA -0.381 60.922 61.300 0.004 0.000 1.185 90 I CB 1.374 39.375 38.000 0.003 0.000 1.341 90 I HN 0.135 nan 8.210 nan 0.000 0.455 91 K N 4.320 124.722 120.400 0.003 0.000 3.012 91 K HA -0.299 4.020 4.320 -0.000 0.000 0.259 91 K C 0.350 176.952 176.600 0.002 0.000 0.989 91 K CA 1.117 57.404 56.287 0.001 0.000 0.728 91 K CB -0.892 31.607 32.500 -0.002 0.000 1.260 91 K HN 0.909 nan 8.250 nan 0.000 0.480 92 N N -1.407 117.297 118.700 0.008 0.000 2.725 92 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 92 N C 0.443 175.960 175.510 0.012 0.000 1.103 92 N CA 2.299 55.357 53.050 0.014 0.000 0.707 92 N CB -1.313 37.183 38.487 0.015 0.000 1.043 92 N HN 0.946 nan 8.380 nan 0.000 0.553 93 G N -0.348 108.457 108.800 0.008 0.000 2.187 93 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.261 93 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.261 93 G C 0.445 175.345 174.900 0.001 0.000 1.000 93 G CA 0.817 45.922 45.100 0.007 0.000 0.718 93 G HN 0.765 nan 8.290 nan 0.000 0.519 94 R N -3.121 117.377 120.500 -0.003 0.000 3.776 94 R HA -0.196 4.144 4.340 -0.000 0.000 0.312 94 R C 0.398 176.688 176.300 -0.017 0.000 1.181 94 R CA 0.913 57.007 56.100 -0.010 0.000 0.836 94 R CB -2.590 27.705 30.300 -0.008 0.000 1.324 94 R HN 0.585 nan 8.270 nan 0.000 0.501 95 c N 0.341 118.931 118.600 -0.017 0.000 2.347 95 c HA 0.110 4.680 4.570 -0.000 0.000 0.353 95 c C 2.108 176.161 174.090 -0.062 0.000 1.273 95 c CA -0.547 55.763 56.329 -0.032 0.000 1.861 95 c CB 1.250 43.754 42.510 -0.011 0.000 2.420 95 c HN 0.473 nan 8.230 nan 0.000 0.542 96 E N 1.278 121.421 120.200 -0.095 0.000 2.110 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 96 E C 1.434 177.919 176.600 -0.192 0.000 0.988 96 E CA 1.634 57.959 56.400 -0.126 0.000 0.804 96 E CB 0.302 29.919 29.700 -0.138 0.000 0.745 96 E HN 0.786 nan 8.360 nan 0.000 0.458 97 Q N -1.451 118.182 119.800 -0.280 0.000 2.497 97 Q HA 0.184 4.524 4.340 -0.000 0.000 0.180 97 Q C -0.400 175.426 176.000 -0.290 0.000 0.778 97 Q CA -0.153 55.355 55.803 -0.491 0.000 0.803 97 Q CB 0.586 28.741 28.738 -0.972 0.000 1.129 97 Q HN 0.013 nan 8.270 nan 0.000 0.597 98 F N 0.066 119.992 119.950 -0.040 0.000 2.492 98 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 98 F C -0.251 175.538 175.800 -0.018 0.000 1.079 98 F CA -1.831 56.154 58.000 -0.026 0.000 0.967 98 F CB 1.338 40.326 39.000 -0.020 0.000 1.169 98 F HN 0.171 nan 8.300 nan 0.000 0.472 99 c N 3.050 121.758 118.600 0.180 0.000 2.563 99 c HA 0.801 5.371 4.570 -0.000 0.000 0.314 99 c C -0.865 173.268 174.090 0.072 0.000 1.199 99 c CA -0.665 55.719 56.329 0.092 0.000 1.564 99 c CB 1.114 43.658 42.510 0.058 0.000 2.173 99 c HN 0.949 nan 8.230 nan 0.000 0.485 100 K N 3.596 124.027 120.400 0.050 0.000 2.501 100 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 100 K C -0.840 175.774 176.600 0.023 0.000 0.934 100 K CA -0.428 55.878 56.287 0.033 0.000 0.797 100 K CB 1.180 33.699 32.500 0.032 0.000 1.270 100 K HN 0.870 nan 8.250 nan 0.000 0.431 101 N N 1.751 120.460 118.700 0.016 0.000 2.492 101 N HA 0.055 4.795 4.740 -0.000 0.000 0.260 101 N C -1.522 173.994 175.510 0.011 0.000 1.215 101 N CA 0.677 53.734 53.050 0.012 0.000 0.923 101 N CB 1.217 39.709 38.487 0.008 0.000 1.092 101 N HN 0.535 nan 8.380 nan 0.000 0.448 102 S N 2.021 117.727 115.700 0.010 0.000 2.592 102 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 102 S C -1.008 173.597 174.600 0.008 0.000 1.169 102 S CA 0.247 58.453 58.200 0.009 0.000 0.958 102 S CB 0.203 63.410 63.200 0.012 0.000 1.095 102 S HN 1.117 nan 8.310 nan 0.000 0.471 103 A N 3.329 126.153 122.820 0.006 0.000 2.734 103 A HA 0.045 4.365 4.320 -0.000 0.000 0.294 103 A C 0.092 177.678 177.584 0.004 0.000 1.455 103 A CA 0.902 52.942 52.037 0.005 0.000 0.730 103 A CB -2.675 16.328 19.000 0.006 0.000 1.077 103 A HN 1.783 nan 8.150 nan 0.000 0.448 104 D N -0.212 120.191 120.400 0.004 0.000 3.620 104 D HA -0.127 4.513 4.640 -0.000 0.000 0.237 104 D C 0.640 176.942 176.300 0.004 0.000 1.111 104 D CA 1.624 55.626 54.000 0.003 0.000 1.070 104 D CB -0.911 39.891 40.800 0.003 0.000 0.891 104 D HN 1.011 nan 8.370 nan 0.000 0.412 105 N N -1.852 116.850 118.700 0.004 0.000 2.828 105 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 105 N C 0.768 176.281 175.510 0.005 0.000 1.044 105 N CA 1.694 54.747 53.050 0.004 0.000 0.851 105 N CB -0.601 37.888 38.487 0.003 0.000 1.136 105 N HN 0.471 nan 8.380 nan 0.000 0.572 106 K N 0.103 120.506 120.400 0.005 0.000 2.851 106 K HA 0.733 5.053 4.320 -0.000 0.000 0.321 106 K C 0.175 176.780 176.600 0.008 0.000 0.977 106 K CA -0.302 55.989 56.287 0.006 0.000 1.366 106 K CB 0.589 33.093 32.500 0.006 0.000 1.524 106 K HN -0.043 nan 8.250 nan 0.000 0.683 107 V N -1.281 118.639 119.914 0.010 0.000 3.175 107 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 107 V C -1.993 174.110 176.094 0.015 0.000 1.816 107 V CA -0.929 61.379 62.300 0.013 0.000 0.989 107 V CB 1.852 33.682 31.823 0.013 0.000 1.332 107 V HN 0.255 nan 8.190 nan 0.000 0.466 108 V N 2.866 122.793 119.914 0.022 0.000 2.697 108 V HA 0.577 4.697 4.120 -0.000 0.000 0.300 108 V C -0.469 175.646 176.094 0.035 0.000 1.115 108 V CA -0.311 62.004 62.300 0.024 0.000 0.912 108 V CB 1.409 33.246 31.823 0.024 0.000 1.024 108 V HN 1.114 nan 8.190 nan 0.000 0.431 109 c N 5.433 124.049 118.600 0.028 0.000 2.463 109 c HA 0.884 5.454 4.570 -0.000 0.000 0.380 109 c C 0.791 174.903 174.090 0.036 0.000 1.264 109 c CA -0.027 56.319 56.329 0.028 0.000 2.161 109 c CB 0.438 42.946 42.510 -0.002 0.000 2.515 109 c HN 1.055 nan 8.230 nan 0.000 0.565 110 S N 0.894 116.628 115.700 0.058 0.000 2.697 110 S HA 0.869 5.339 4.470 -0.000 0.000 0.289 110 S C -0.996 173.584 174.600 -0.033 0.000 1.149 110 S CA -0.634 57.612 58.200 0.077 0.000 0.850 110 S CB 0.969 64.273 63.200 0.174 0.000 1.151 110 S HN 0.820 nan 8.310 nan 0.000 0.491 111 c N 0.188 118.780 118.600 -0.012 0.000 3.154 111 c HA 0.845 5.415 4.570 -0.000 0.000 0.312 111 c C 0.715 174.820 174.090 0.025 0.000 1.349 111 c CA -0.652 55.550 56.329 -0.213 0.000 1.518 111 c CB 1.505 43.953 42.510 -0.104 0.000 1.934 111 c HN 1.012 nan 8.230 nan 0.000 0.462 112 T N 0.191 114.722 114.554 -0.039 0.000 2.788 112 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 112 T C 0.045 174.903 174.700 0.264 0.000 1.007 112 T CA 0.026 62.282 62.100 0.260 0.000 1.005 112 T CB 0.433 69.444 68.868 0.237 0.000 1.012 112 T HN 0.802 nan 8.240 nan 0.000 0.530 113 E N 0.330 120.665 120.200 0.226 0.000 2.568 113 E HA 0.156 4.506 4.350 -0.000 0.000 0.262 113 E C 1.111 177.814 176.600 0.173 0.000 0.961 113 E CA 1.048 57.548 56.400 0.165 0.000 0.945 113 E CB -0.266 29.506 29.700 0.120 0.000 0.924 113 E HN 0.967 nan 8.360 nan 0.000 0.467 114 G N 2.992 111.834 108.800 0.069 0.000 2.195 114 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 114 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 114 G C -0.469 174.270 174.900 -0.269 0.000 0.984 114 G CA 0.402 45.450 45.100 -0.086 0.000 0.633 114 G HN 0.540 nan 8.290 nan 0.000 0.525 115 Y N 0.341 120.638 120.300 -0.005 0.000 2.598 115 Y HA 0.786 5.336 4.550 -0.001 0.000 0.340 115 Y C 0.687 176.575 175.900 -0.021 0.000 1.038 115 Y CA -0.837 57.248 58.100 -0.025 0.000 1.100 115 Y CB 1.496 39.925 38.460 -0.050 0.000 1.281 115 Y HN 0.394 nan 8.280 nan 0.000 0.488 116 R N 1.285 121.872 120.500 0.145 0.000 2.673 116 R HA 0.504 4.844 4.340 -0.000 0.000 0.281 116 R C -1.822 174.511 176.300 0.056 0.000 0.991 116 R CA -0.909 55.235 56.100 0.074 0.000 0.896 116 R CB 1.393 31.714 30.300 0.034 0.000 1.201 116 R HN 0.728 nan 8.270 nan 0.000 0.457 117 L N 3.367 124.610 121.223 0.033 0.000 2.638 117 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 117 L C 0.706 177.583 176.870 0.011 0.000 1.147 117 L CA 0.214 55.061 54.840 0.013 0.000 0.941 117 L CB 0.293 42.359 42.059 0.012 0.000 1.251 117 L HN 0.982 nan 8.230 nan 0.000 0.479 118 A N 4.485 127.309 122.820 0.007 0.000 2.582 118 A HA -0.104 4.216 4.320 -0.000 0.000 0.248 118 A C 1.399 178.985 177.584 0.002 0.000 1.127 118 A CA 0.162 52.202 52.037 0.005 0.000 0.822 118 A CB 0.150 19.151 19.000 0.001 0.000 1.069 118 A HN 0.818 nan 8.150 nan 0.000 0.522 119 E N 0.383 120.583 120.200 0.000 0.000 2.118 119 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 119 E C 1.439 178.038 176.600 -0.001 0.000 0.992 119 E CA 1.833 58.233 56.400 -0.000 0.000 0.804 119 E CB -0.353 29.346 29.700 -0.002 0.000 0.741 119 E HN 0.827 nan 8.360 nan 0.000 0.458 120 N N 0.221 118.920 118.700 -0.003 0.000 2.515 120 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 120 N C 0.261 175.768 175.510 -0.004 0.000 1.182 120 N CA 0.562 53.609 53.050 -0.004 0.000 0.879 120 N CB 0.119 38.603 38.487 -0.006 0.000 0.984 120 N HN -0.095 nan 8.380 nan 0.000 0.453 121 Q N -1.927 117.871 119.800 -0.003 0.000 2.362 121 Q HA -0.236 4.104 4.340 -0.000 0.000 0.220 121 Q C 0.431 176.426 176.000 -0.007 0.000 0.713 121 Q CA 1.847 57.648 55.803 -0.002 0.000 1.345 121 Q CB -1.389 27.349 28.738 0.001 0.000 1.570 121 Q HN 0.677 nan 8.270 nan 0.000 0.701 122 K N -1.762 118.630 120.400 -0.014 0.000 2.424 122 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 122 K C 0.273 176.848 176.600 -0.041 0.000 1.279 122 K CA 0.448 56.721 56.287 -0.024 0.000 0.918 122 K CB 0.685 33.173 32.500 -0.020 0.000 1.287 122 K HN 0.001 nan 8.250 nan 0.000 0.502 123 S N 0.787 116.466 115.700 -0.035 0.000 2.614 123 S HA 0.211 4.681 4.470 -0.000 0.000 0.265 123 S C -0.076 174.498 174.600 -0.043 0.000 1.303 123 S CA -0.578 57.595 58.200 -0.044 0.000 1.000 123 S CB 1.082 64.267 63.200 -0.026 0.000 0.935 123 S HN 0.214 nan 8.310 nan 0.000 0.551 124 c N 1.801 120.367 118.600 -0.057 0.000 2.379 124 c HA 0.593 5.163 4.570 -0.000 0.000 0.323 124 c C 0.219 174.368 174.090 0.098 0.000 1.262 124 c CA -0.715 55.603 56.329 -0.019 0.000 1.581 124 c CB 0.294 42.699 42.510 -0.175 0.000 2.221 124 c HN 0.840 nan 8.230 nan 0.000 0.497 125 E N 2.438 122.731 120.200 0.155 0.000 2.238 125 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 125 E C -2.617 174.051 176.600 0.113 0.000 0.887 125 E CA -1.724 54.759 56.400 0.137 0.000 0.769 125 E CB 1.826 31.553 29.700 0.045 0.000 1.187 125 E HN 0.378 nan 8.360 nan 0.000 0.416 126 P HA -0.054 nan 4.420 nan 0.000 0.264 126 P C -0.629 176.555 177.300 -0.193 0.000 1.193 126 P CA 0.428 63.350 63.100 -0.296 0.000 0.763 126 P CB 0.704 32.251 31.700 -0.255 0.000 0.810 127 A N 2.978 125.664 122.820 -0.223 0.000 2.508 127 A HA 0.395 4.715 4.320 -0.000 0.000 0.257 127 A C 0.342 177.847 177.584 -0.131 0.000 1.226 127 A CA 0.144 52.105 52.037 -0.127 0.000 0.947 127 A CB -0.032 18.924 19.000 -0.073 0.000 1.079 127 A HN 0.414 nan 8.150 nan 0.000 0.531 128 V N -5.421 114.382 119.914 -0.185 0.000 3.159 128 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 128 V C -2.525 173.438 176.094 -0.217 0.000 1.190 128 V CA -1.668 60.541 62.300 -0.151 0.000 1.037 128 V CB 0.942 32.700 31.823 -0.109 0.000 1.060 128 V HN 0.002 nan 8.190 nan 0.000 0.437 129 P HA 0.075 nan 4.420 nan 0.000 0.215 129 P C -0.011 176.797 177.300 -0.820 0.000 1.153 129 P CA 1.581 64.381 63.100 -0.500 0.000 0.853 129 P CB -0.023 31.428 31.700 -0.416 0.000 0.788 130 F N -0.001 119.906 119.950 -0.073 0.000 2.531 130 F HA 0.307 4.834 4.527 0.001 0.000 0.333 130 F C -1.999 173.749 175.800 -0.086 0.000 1.292 130 F CA -2.205 55.757 58.000 -0.064 0.000 1.184 130 F CB 0.440 39.419 39.000 -0.035 0.000 1.426 130 F HN -0.130 nan 8.300 nan 0.000 0.559 131 P HA 0.071 nan 4.420 nan 0.000 0.272 131 P C 0.181 177.495 177.300 0.024 0.000 1.223 131 P CA -0.310 62.685 63.100 -0.174 0.000 0.784 131 P CB 0.985 32.289 31.700 -0.659 0.000 0.923 132 C N -0.197 119.166 119.300 0.105 0.000 2.702 132 C HA 0.476 4.936 4.460 -0.000 0.000 0.411 132 C C 1.733 176.861 174.990 0.229 0.000 1.286 132 C CA 0.518 59.636 59.018 0.168 0.000 1.979 132 C CB -1.265 26.579 27.740 0.173 0.000 2.728 132 C HN 1.020 nan 8.230 nan 0.000 0.652 133 G N 2.201 111.094 108.800 0.153 0.000 2.168 133 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 133 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 133 G C 0.094 175.068 174.900 0.123 0.000 0.977 133 G CA 0.673 45.850 45.100 0.128 0.000 0.659 133 G HN 1.042 nan 8.290 nan 0.000 0.533 134 R N -0.628 119.957 120.500 0.142 0.000 2.637 134 R HA 0.550 4.890 4.340 -0.000 0.000 0.291 134 R C -0.289 176.071 176.300 0.100 0.000 0.963 134 R CA -0.840 55.333 56.100 0.121 0.000 0.901 134 R CB 2.310 32.699 30.300 0.148 0.000 1.160 134 R HN 0.051 nan 8.270 nan 0.000 0.457 135 V N 2.561 122.521 119.914 0.077 0.000 2.432 135 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 135 V C 0.962 177.099 176.094 0.073 0.000 1.046 135 V CA 0.357 62.697 62.300 0.067 0.000 0.945 135 V CB 1.295 33.146 31.823 0.047 0.000 0.992 135 V HN 1.014 nan 8.190 nan 0.000 0.471 136 S N 2.659 118.414 115.700 0.092 0.000 2.666 136 S HA 0.091 4.561 4.470 -0.000 0.000 0.239 136 S C 1.193 175.846 174.600 0.089 0.000 1.031 136 S CA 0.046 58.305 58.200 0.097 0.000 1.015 136 S CB 0.650 63.943 63.200 0.154 0.000 0.981 136 S HN 0.320 nan 8.310 nan 0.000 0.547 137 V N 2.072 122.029 119.914 0.071 0.000 2.237 137 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 137 V C 1.687 177.806 176.094 0.041 0.000 1.046 137 V CA 1.638 63.970 62.300 0.054 0.000 1.007 137 V CB -1.395 30.450 31.823 0.036 0.000 0.638 137 V HN 0.697 nan 8.190 nan 0.000 0.445 138 S N -0.674 115.046 115.700 0.034 0.000 2.392 138 S HA -0.446 4.023 4.470 -0.000 0.000 0.622 138 S C 1.214 175.826 174.600 0.021 0.000 3.454 138 S CA 1.902 60.118 58.200 0.026 0.000 3.792 138 S CB -0.872 62.343 63.200 0.025 0.000 0.465 138 S HN 1.134 nan 8.310 nan 0.000 1.723 139 Q N -1.137 118.673 119.800 0.017 0.000 2.375 139 Q HA -0.361 3.979 4.340 -0.000 0.000 0.242 139 Q C 0.725 176.732 176.000 0.012 0.000 0.956 139 Q CA 2.036 57.846 55.803 0.013 0.000 1.163 139 Q CB -2.727 26.019 28.738 0.014 0.000 1.680 139 Q HN 0.707 nan 8.270 nan 0.000 0.547 140 T N -0.295 114.267 114.554 0.013 0.000 2.034 140 T HA -0.431 3.919 4.350 -0.000 0.000 0.116 140 T C 0.918 175.624 174.700 0.010 0.000 1.803 140 T CA 3.039 65.145 62.100 0.011 0.000 0.811 140 T CB -1.102 67.771 68.868 0.009 0.000 0.788 140 T HN 1.013 nan 8.240 nan 0.000 0.415 141 S N 0.269 115.974 115.700 0.008 0.000 4.264 141 S HA 0.275 4.745 4.470 -0.000 0.000 0.079 141 S C -0.781 173.823 174.600 0.006 0.000 0.855 141 S CA 0.369 58.573 58.200 0.007 0.000 0.881 141 S CB -0.296 62.908 63.200 0.007 0.000 0.809 141 S HN 0.670 nan 8.310 nan 0.000 0.753 142 K N 1.762 122.165 120.400 0.006 0.000 2.709 142 K HA 0.423 4.743 4.320 -0.000 0.000 0.288 142 K C -1.182 175.420 176.600 0.004 0.000 1.362 142 K CA -0.310 55.980 56.287 0.005 0.000 1.002 142 K CB -0.190 32.312 32.500 0.004 0.000 1.407 142 K HN 0.313 nan 8.250 nan 0.000 0.526 143 L N -1.337 119.889 121.223 0.004 0.000 2.925 143 L HA 0.559 4.898 4.340 -0.000 0.000 0.280 143 L C 0.855 177.727 176.870 0.003 0.000 0.981 143 L CA -0.241 54.601 54.840 0.004 0.000 1.040 143 L CB -0.067 41.995 42.059 0.005 0.000 1.614 143 L HN 0.148 nan 8.230 nan 0.000 0.353 144 T N -3.675 110.880 114.554 0.003 0.000 3.004 144 T HA 0.340 4.690 4.350 -0.000 0.000 0.243 144 T C 0.962 175.663 174.700 0.002 0.000 1.020 144 T CA 0.762 62.864 62.100 0.002 0.000 1.145 144 T CB -0.096 68.773 68.868 0.001 0.000 0.876 144 T HN 0.885 nan 8.240 nan 0.000 0.449 145 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