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 2wph_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 0.008 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 1.149 119.755 118.600 0.010 0.000 2.472 88 c HA 0.046 4.616 4.570 0.000 0.000 0.278 88 c C 2.668 176.765 174.090 0.011 0.000 1.447 88 c CA 0.219 56.556 56.329 0.014 0.000 1.773 88 c CB -1.830 40.691 42.510 0.018 0.000 1.793 88 c HN 0.834 nan 8.230 nan 0.000 0.544 89 N N 1.480 120.184 118.700 0.008 0.000 2.094 89 N HA -0.061 4.680 4.740 0.000 0.000 0.191 89 N C 0.490 176.003 175.510 0.006 0.000 1.023 89 N CA 1.082 54.136 53.050 0.006 0.000 0.857 89 N CB -0.083 38.407 38.487 0.004 0.000 1.013 89 N HN 0.381 nan 8.380 nan 0.000 0.426 90 I N 1.055 121.629 120.570 0.005 0.000 2.321 90 I HA 0.126 4.297 4.170 0.000 0.000 0.291 90 I C 0.911 177.031 176.117 0.004 0.000 0.998 90 I CA -0.353 60.950 61.300 0.004 0.000 1.227 90 I CB 1.061 39.062 38.000 0.003 0.000 1.368 90 I HN 0.126 nan 8.210 nan 0.000 0.466 91 K N 5.403 125.806 120.400 0.004 0.000 3.071 91 K HA -0.281 4.039 4.320 0.000 0.000 0.262 91 K C 0.611 177.213 176.600 0.004 0.000 0.977 91 K CA 0.985 57.274 56.287 0.002 0.000 0.721 91 K CB -1.045 31.454 32.500 -0.001 0.000 1.293 91 K HN 0.968 nan 8.250 nan 0.000 0.475 92 N N -1.097 117.609 118.700 0.010 0.000 2.708 92 N HA -0.233 4.508 4.740 0.000 0.000 0.249 92 N C 0.527 176.046 175.510 0.015 0.000 1.097 92 N CA 0.999 54.059 53.050 0.017 0.000 0.710 92 N CB -1.068 37.430 38.487 0.018 0.000 1.032 92 N HN 0.917 nan 8.380 nan 0.000 0.551 93 G N -0.095 108.712 108.800 0.011 0.000 2.180 93 G HA2 -0.365 3.595 3.960 0.000 0.000 0.263 93 G HA3 -0.365 3.595 3.960 0.000 0.000 0.263 93 G C 0.626 175.528 174.900 0.004 0.000 0.989 93 G CA 1.116 46.222 45.100 0.009 0.000 0.692 93 G HN 0.713 nan 8.290 nan 0.000 0.526 94 R N -3.292 117.208 120.500 -0.000 0.000 3.892 94 R HA -0.181 4.159 4.340 0.000 0.000 0.441 94 R C 0.976 177.268 176.300 -0.013 0.000 1.052 94 R CA 0.933 57.029 56.100 -0.007 0.000 1.190 94 R CB -2.979 27.318 30.300 -0.005 0.000 1.808 94 R HN 0.842 nan 8.270 nan 0.000 0.538 95 c N 0.649 119.242 118.600 -0.011 0.000 2.585 95 c HA 0.133 4.703 4.570 0.000 0.000 0.406 95 c C 2.312 176.371 174.090 -0.051 0.000 1.312 95 c CA -0.344 55.971 56.329 -0.024 0.000 1.924 95 c CB 1.097 43.606 42.510 -0.002 0.000 2.578 95 c HN 0.488 nan 8.230 nan 0.000 0.580 96 E N 1.168 121.317 120.200 -0.085 0.000 2.110 96 E HA -0.179 4.171 4.350 0.000 0.000 0.193 96 E C 1.527 178.021 176.600 -0.176 0.000 0.988 96 E CA 1.590 57.919 56.400 -0.118 0.000 0.804 96 E CB 0.265 29.885 29.700 -0.133 0.000 0.745 96 E HN 0.794 nan 8.360 nan 0.000 0.458 97 Q N -1.449 118.200 119.800 -0.253 0.000 2.497 97 Q HA 0.183 4.523 4.340 0.000 0.000 0.180 97 Q C -0.379 175.492 176.000 -0.215 0.000 0.778 97 Q CA -0.153 55.388 55.803 -0.436 0.000 0.803 97 Q CB 0.574 28.766 28.738 -0.909 0.000 1.129 97 Q HN 0.015 nan 8.270 nan 0.000 0.597 98 F N -0.054 119.871 119.950 -0.042 0.000 2.492 98 F HA 0.533 5.060 4.527 -0.000 0.000 0.327 98 F C -0.199 175.590 175.800 -0.019 0.000 1.079 98 F CA -1.788 56.196 58.000 -0.027 0.000 0.967 98 F CB 1.351 40.338 39.000 -0.021 0.000 1.169 98 F HN 0.167 nan 8.300 nan 0.000 0.472 99 c N 2.788 121.501 118.600 0.189 0.000 2.712 99 c HA 0.779 5.349 4.570 0.000 0.000 0.308 99 c C -1.089 173.039 174.090 0.064 0.000 1.201 99 c CA -0.699 55.686 56.329 0.094 0.000 1.554 99 c CB 1.380 43.927 42.510 0.062 0.000 2.117 99 c HN 0.943 nan 8.230 nan 0.000 0.480 100 K N 3.992 124.419 120.400 0.044 0.000 2.513 100 K HA 0.366 4.686 4.320 0.000 0.000 0.251 100 K C -0.962 175.650 176.600 0.019 0.000 0.939 100 K CA -0.379 55.923 56.287 0.026 0.000 0.793 100 K CB 1.002 33.516 32.500 0.023 0.000 1.241 100 K HN 0.836 nan 8.250 nan 0.000 0.431 101 N N 1.783 120.490 118.700 0.012 0.000 2.492 101 N HA 0.014 4.754 4.740 0.000 0.000 0.262 101 N C 0.269 175.784 175.510 0.009 0.000 1.202 101 N CA 0.280 53.336 53.050 0.010 0.000 0.926 101 N CB 1.494 39.985 38.487 0.007 0.000 1.078 101 N HN 0.724 nan 8.380 nan 0.000 0.454 102 S N 1.683 117.388 115.700 0.009 0.000 3.641 102 S HA 0.677 5.147 4.470 0.000 0.000 0.180 102 S C 0.137 174.741 174.600 0.006 0.000 0.854 102 S CA -0.470 57.735 58.200 0.008 0.000 1.343 102 S CB -0.006 63.199 63.200 0.009 0.000 0.685 102 S HN 0.582 nan 8.310 nan 0.000 0.724 103 A N 0.190 123.013 122.820 0.005 0.000 2.374 103 A HA 0.692 5.012 4.320 0.000 0.000 0.317 103 A C -0.989 176.597 177.584 0.004 0.000 1.094 103 A CA -0.397 51.643 52.037 0.004 0.000 0.765 103 A CB 0.065 19.067 19.000 0.004 0.000 1.268 103 A HN 0.686 nan 8.150 nan 0.000 0.438 104 D N 1.758 122.160 120.400 0.003 0.000 2.697 104 D HA -0.158 4.482 4.640 0.000 0.000 0.238 104 D C 0.162 176.463 176.300 0.003 0.000 1.152 104 D CA 1.694 55.696 54.000 0.003 0.000 0.666 104 D CB -1.082 39.719 40.800 0.003 0.000 1.037 104 D HN 0.711 nan 8.370 nan 0.000 0.423 105 N N -2.716 115.986 118.700 0.003 0.000 2.708 105 N HA -0.242 4.498 4.740 0.000 0.000 0.251 105 N C 0.096 175.609 175.510 0.004 0.000 1.123 105 N CA 1.209 54.261 53.050 0.004 0.000 0.739 105 N CB -0.539 37.950 38.487 0.003 0.000 1.113 105 N HN 0.346 nan 8.380 nan 0.000 0.561 106 K N -0.039 120.364 120.400 0.005 0.000 2.258 106 K HA 0.735 5.055 4.320 0.000 0.000 0.236 106 K C 0.034 176.639 176.600 0.008 0.000 1.008 106 K CA -0.783 55.508 56.287 0.006 0.000 0.869 106 K CB 1.869 34.372 32.500 0.005 0.000 1.171 106 K HN -0.055 nan 8.250 nan 0.000 0.447 107 V N 0.389 120.309 119.914 0.009 0.000 2.919 107 V HA 0.575 4.695 4.120 0.000 0.000 0.316 107 V C -1.150 174.953 176.094 0.015 0.000 1.077 107 V CA -0.935 61.373 62.300 0.013 0.000 0.977 107 V CB 2.165 33.996 31.823 0.014 0.000 1.039 107 V HN 0.402 nan 8.190 nan 0.000 0.441 108 V N 3.619 123.546 119.914 0.021 0.000 2.447 108 V HA 0.454 4.574 4.120 0.000 0.000 0.292 108 V C -0.317 175.799 176.094 0.038 0.000 1.021 108 V CA -0.315 62.001 62.300 0.025 0.000 0.850 108 V CB 0.998 32.836 31.823 0.025 0.000 1.005 108 V HN 1.042 nan 8.190 nan 0.000 0.426 109 c N 5.445 124.065 118.600 0.033 0.000 2.534 109 c HA 0.873 5.443 4.570 0.000 0.000 0.385 109 c C 0.797 174.917 174.090 0.050 0.000 1.264 109 c CA 0.011 56.363 56.329 0.038 0.000 2.342 109 c CB 0.569 43.085 42.510 0.009 0.000 2.564 109 c HN 1.060 nan 8.230 nan 0.000 0.603 110 S N 0.513 116.259 115.700 0.075 0.000 2.671 110 S HA 0.838 5.308 4.470 0.000 0.000 0.277 110 S C -1.061 173.535 174.600 -0.007 0.000 1.165 110 S CA -0.656 57.601 58.200 0.095 0.000 0.822 110 S CB 0.868 64.180 63.200 0.186 0.000 1.150 110 S HN 0.819 nan 8.310 nan 0.000 0.479 111 c N 0.288 118.880 118.600 -0.013 0.000 3.044 111 c HA 0.874 5.444 4.570 0.000 0.000 0.315 111 c C 0.854 174.919 174.090 -0.043 0.000 1.320 111 c CA -0.593 55.592 56.329 -0.239 0.000 1.582 111 c CB 1.556 43.994 42.510 -0.120 0.000 2.039 111 c HN 1.031 nan 8.230 nan 0.000 0.466 112 T N -0.156 114.312 114.554 -0.143 0.000 2.788 112 T HA 0.204 4.554 4.350 0.000 0.000 0.280 112 T C -0.063 174.784 174.700 0.244 0.000 0.984 112 T CA -0.068 62.148 62.100 0.193 0.000 0.972 112 T CB 0.494 69.461 68.868 0.164 0.000 1.039 112 T HN 0.803 nan 8.240 nan 0.000 0.530 113 E N -0.148 120.186 120.200 0.223 0.000 2.452 113 E HA 0.275 4.625 4.350 0.000 0.000 0.261 113 E C 1.007 177.713 176.600 0.177 0.000 0.987 113 E CA 0.905 57.405 56.400 0.167 0.000 0.926 113 E CB -0.300 29.472 29.700 0.121 0.000 0.934 113 E HN 0.945 nan 8.360 nan 0.000 0.452 114 G N 3.105 111.946 108.800 0.068 0.000 2.195 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.224 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.224 114 G C -0.604 174.102 174.900 -0.322 0.000 0.990 114 G CA 0.227 45.258 45.100 -0.115 0.000 0.639 114 G HN 0.531 nan 8.290 nan 0.000 0.514 115 Y N -0.060 120.232 120.300 -0.014 0.000 2.570 115 Y HA 0.769 5.319 4.550 -0.000 0.000 0.345 115 Y C 0.507 176.391 175.900 -0.025 0.000 1.014 115 Y CA -1.005 57.076 58.100 -0.032 0.000 1.063 115 Y CB 1.597 40.022 38.460 -0.059 0.000 1.272 115 Y HN 0.409 nan 8.280 nan 0.000 0.477 116 R N 0.862 121.443 120.500 0.135 0.000 2.744 116 R HA 0.639 4.979 4.340 0.000 0.000 0.279 116 R C -1.882 174.451 176.300 0.056 0.000 0.977 116 R CA -0.924 55.219 56.100 0.070 0.000 0.906 116 R CB 1.479 31.798 30.300 0.033 0.000 1.197 116 R HN 0.717 nan 8.270 nan 0.000 0.463 117 L N 2.692 123.935 121.223 0.034 0.000 2.462 117 L HA 0.305 4.645 4.340 0.000 0.000 0.272 117 L C 0.471 177.349 176.870 0.013 0.000 1.166 117 L CA 0.003 54.852 54.840 0.015 0.000 0.880 117 L CB 0.807 42.875 42.059 0.014 0.000 1.142 117 L HN 1.028 nan 8.230 nan 0.000 0.473 118 A N 4.358 127.183 122.820 0.007 0.000 2.261 118 A HA 0.032 4.352 4.320 0.000 0.000 0.275 118 A C 1.175 178.761 177.584 0.003 0.000 1.246 118 A CA -0.021 52.019 52.037 0.005 0.000 0.810 118 A CB 0.117 19.118 19.000 0.002 0.000 1.168 118 A HN 0.836 nan 8.150 nan 0.000 0.506 119 E N 0.011 120.212 120.200 0.001 0.000 2.107 119 E HA -0.175 4.175 4.350 0.000 0.000 0.191 119 E C 1.419 178.019 176.600 -0.000 0.000 0.982 119 E CA 1.552 57.953 56.400 0.000 0.000 0.809 119 E CB -0.346 29.353 29.700 -0.001 0.000 0.756 119 E HN 0.764 nan 8.360 nan 0.000 0.459 120 N N 0.360 119.059 118.700 -0.002 0.000 2.571 120 N HA -0.125 4.615 4.740 0.000 0.000 0.189 120 N C 0.529 176.038 175.510 -0.003 0.000 1.154 120 N CA 0.811 53.859 53.050 -0.003 0.000 0.907 120 N CB -0.022 38.462 38.487 -0.005 0.000 0.977 120 N HN -0.080 nan 8.380 nan 0.000 0.449 121 Q N -1.990 117.809 119.800 -0.002 0.000 2.374 121 Q HA -0.212 4.128 4.340 0.000 0.000 0.218 121 Q C 0.262 176.259 176.000 -0.005 0.000 0.691 121 Q CA 1.785 57.588 55.803 -0.000 0.000 1.340 121 Q CB -1.519 27.221 28.738 0.002 0.000 1.498 121 Q HN 0.713 nan 8.270 nan 0.000 0.739 122 K N -2.042 118.352 120.400 -0.011 0.000 2.424 122 K HA 0.310 4.630 4.320 0.000 0.000 0.200 122 K C 0.179 176.757 176.600 -0.037 0.000 1.279 122 K CA 0.455 56.730 56.287 -0.020 0.000 0.918 122 K CB 0.640 33.130 32.500 -0.017 0.000 1.287 122 K HN -0.009 nan 8.250 nan 0.000 0.502 123 S N 0.729 116.410 115.700 -0.032 0.000 2.617 123 S HA 0.224 4.694 4.470 0.000 0.000 0.269 123 S C -0.208 174.366 174.600 -0.043 0.000 1.292 123 S CA -0.600 57.574 58.200 -0.043 0.000 1.010 123 S CB 1.081 64.265 63.200 -0.026 0.000 0.944 123 S HN 0.218 nan 8.310 nan 0.000 0.536 124 c N 2.276 120.839 118.600 -0.063 0.000 2.322 124 c HA 0.553 5.123 4.570 0.000 0.000 0.324 124 c C 0.295 174.437 174.090 0.086 0.000 1.284 124 c CA -0.756 55.552 56.329 -0.035 0.000 1.606 124 c CB -0.103 42.276 42.510 -0.218 0.000 2.251 124 c HN 0.828 nan 8.230 nan 0.000 0.502 125 E N 2.734 123.025 120.200 0.152 0.000 2.227 125 E HA 0.383 4.733 4.350 0.000 0.000 0.268 125 E C -2.611 174.077 176.600 0.145 0.000 0.907 125 E CA -1.758 54.728 56.400 0.143 0.000 0.786 125 E CB 1.700 31.429 29.700 0.048 0.000 1.191 125 E HN 0.381 nan 8.360 nan 0.000 0.411 126 P HA -0.023 nan 4.420 nan 0.000 0.268 126 P C -0.621 176.565 177.300 -0.191 0.000 1.204 126 P CA 0.356 63.283 63.100 -0.287 0.000 0.768 126 P CB 0.759 32.309 31.700 -0.250 0.000 0.842 127 A N 2.767 125.450 122.820 -0.227 0.000 2.469 127 A HA 0.379 4.699 4.320 0.000 0.000 0.245 127 A C 0.405 177.908 177.584 -0.136 0.000 1.221 127 A CA 0.200 52.160 52.037 -0.130 0.000 0.946 127 A CB -0.032 18.922 19.000 -0.078 0.000 1.049 127 A HN 0.421 nan 8.150 nan 0.000 0.529 128 V N -5.220 114.579 119.914 -0.191 0.000 3.130 128 V HA 0.585 4.705 4.120 0.000 0.000 0.310 128 V C -2.542 173.417 176.094 -0.225 0.000 1.158 128 V CA -1.677 60.528 62.300 -0.157 0.000 1.029 128 V CB 1.033 32.786 31.823 -0.116 0.000 1.057 128 V HN -0.001 nan 8.190 nan 0.000 0.436 129 P HA 0.123 nan 4.420 nan 0.000 0.217 129 P C -0.092 176.693 177.300 -0.857 0.000 1.150 129 P CA 1.464 64.263 63.100 -0.501 0.000 0.832 129 P CB -0.012 31.449 31.700 -0.398 0.000 0.787 130 F N 0.182 120.087 119.950 -0.075 0.000 2.550 130 F HA 0.308 4.835 4.527 0.001 0.000 0.348 130 F C -1.989 173.757 175.800 -0.090 0.000 1.219 130 F CA -2.313 55.647 58.000 -0.067 0.000 1.203 130 F CB 0.404 39.381 39.000 -0.037 0.000 1.436 130 F HN -0.145 nan 8.300 nan 0.000 0.541 131 P HA 0.045 nan 4.420 nan 0.000 0.269 131 P C 0.093 177.406 177.300 0.020 0.000 1.209 131 P CA -0.306 62.673 63.100 -0.203 0.000 0.776 131 P CB 0.839 32.139 31.700 -0.667 0.000 0.876 132 C N -0.089 119.268 119.300 0.094 0.000 2.703 132 C HA 0.522 4.982 4.460 0.000 0.000 0.411 132 C C 1.664 176.781 174.990 0.211 0.000 1.290 132 C CA 0.476 59.590 59.018 0.159 0.000 2.054 132 C CB -1.052 26.787 27.740 0.166 0.000 2.732 132 C HN 1.016 nan 8.230 nan 0.000 0.650 133 G N 2.400 111.285 108.800 0.142 0.000 2.155 133 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 133 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 133 G C 0.057 175.026 174.900 0.115 0.000 0.983 133 G CA 0.608 45.778 45.100 0.117 0.000 0.676 133 G HN 1.037 nan 8.290 nan 0.000 0.528 134 R N -0.838 119.742 120.500 0.134 0.000 2.740 134 R HA 0.571 4.911 4.340 0.000 0.000 0.282 134 R C -0.290 176.069 176.300 0.099 0.000 0.969 134 R CA -0.866 55.304 56.100 0.117 0.000 0.918 134 R CB 2.307 32.693 30.300 0.145 0.000 1.175 134 R HN 0.052 nan 8.270 nan 0.000 0.464 135 V N 2.332 122.292 119.914 0.076 0.000 2.461 135 V HA 0.062 4.182 4.120 0.000 0.000 0.275 135 V C 0.908 177.049 176.094 0.078 0.000 1.047 135 V CA 0.339 62.680 62.300 0.068 0.000 0.955 135 V CB 1.349 33.200 31.823 0.047 0.000 0.988 135 V HN 1.019 nan 8.190 nan 0.000 0.471 136 S N 2.553 118.314 115.700 0.101 0.000 2.666 136 S HA 0.099 4.569 4.470 0.000 0.000 0.239 136 S C 0.976 175.637 174.600 0.102 0.000 1.031 136 S CA -0.047 58.223 58.200 0.116 0.000 1.015 136 S CB 0.682 64.007 63.200 0.208 0.000 0.981 136 S HN 0.347 nan 8.310 nan 0.000 0.547 137 V N 1.410 121.368 119.914 0.074 0.000 2.871 137 V HA 0.003 4.123 4.120 0.000 0.000 0.256 137 V C 1.659 177.779 176.094 0.042 0.000 1.082 137 V CA 1.349 63.681 62.300 0.054 0.000 1.105 137 V CB -0.932 30.911 31.823 0.034 0.000 0.713 137 V HN 0.675 nan 8.190 nan 0.000 0.473 138 S N -2.046 113.679 115.700 0.041 0.000 1.906 138 S HA -0.289 4.181 4.470 0.000 0.000 0.229 138 S C 0.367 174.981 174.600 0.023 0.000 1.003 138 S CA 1.471 59.689 58.200 0.031 0.000 1.559 138 S CB -0.481 62.735 63.200 0.027 0.000 2.023 138 S HN 0.709 nan 8.310 nan 0.000 0.555 139 Q N -0.710 119.103 119.800 0.022 0.000 2.934 139 Q HA -0.009 4.332 4.340 0.000 0.000 0.027 139 Q C -0.023 175.985 176.000 0.013 0.000 1.621 139 Q CA 1.665 57.478 55.803 0.017 0.000 0.227 139 Q CB -1.768 26.979 28.738 0.015 0.000 2.499 139 Q HN 1.794 nan 8.270 nan 0.000 0.316 140 T N -2.515 112.046 114.554 0.011 0.000 0.541 140 T HA -0.175 4.175 4.350 0.000 0.000 0.774 140 T C 0.122 174.828 174.700 0.009 0.000 0.992 140 T CA 0.807 62.913 62.100 0.009 0.000 4.077 140 T CB -0.896 67.977 68.868 0.008 0.000 2.303 140 T HN 1.740 nan 8.240 nan 0.000 0.398 141 S N 0.997 116.701 115.700 0.007 0.000 2.300 141 S HA 0.543 5.013 4.470 0.000 0.000 0.172 141 S C -0.418 174.185 174.600 0.006 0.000 1.484 141 S CA -0.055 58.149 58.200 0.007 0.000 1.265 141 S CB -0.443 62.761 63.200 0.007 0.000 1.313 141 S HN 0.985 nan 8.310 nan 0.000 0.387 142 K N 2.861 123.265 120.400 0.005 0.000 3.152 142 K HA 0.325 4.645 4.320 0.000 0.000 0.206 142 K C -1.581 175.022 176.600 0.004 0.000 1.284 142 K CA -0.299 55.991 56.287 0.004 0.000 0.813 142 K CB -0.091 32.411 32.500 0.004 0.000 1.185 142 K HN 0.447 nan 8.250 nan 0.000 0.550 143 L N -2.235 118.991 121.223 0.004 0.000 2.999 143 L HA 0.509 4.849 4.340 0.000 0.000 0.274 143 L C 1.074 177.946 176.870 0.003 0.000 1.044 143 L CA -0.629 54.213 54.840 0.004 0.000 0.943 143 L CB 0.159 42.220 42.059 0.005 0.000 1.522 143 L HN 0.098 nan 8.230 nan 0.000 0.400 144 T N -2.846 111.710 114.554 0.003 0.000 2.788 144 T HA 0.041 4.391 4.350 0.000 0.000 0.268 144 T C 1.003 175.705 174.700 0.002 0.000 1.044 144 T CA 1.135 63.236 62.100 0.002 0.000 1.139 144 T CB -0.296 68.573 68.868 0.002 0.000 0.867 144 T HN 0.946 nan 8.240 nan 0.000 0.454 145 R N 0.000 120.502 120.500 0.003 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 0.003 0.000 0.000 145 R CB 0.000 30.303 30.300 0.004 0.000 0.000 145 R HN 0.000 nan 8.270 nan 0.000 0.000