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 1u1t_1_B DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKHAISTVVP SRPVRL 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.335 175.328 0.011 0.000 0.993 5 H CA 0.000 56.049 56.048 0.001 0.000 1.023 5 H CB 0.000 29.762 29.762 0.000 0.000 1.292 6 S N 0.078 115.811 115.700 0.055 0.000 2.555 6 S HA -0.024 4.450 4.470 0.006 0.000 0.230 6 S C 1.632 176.223 174.600 -0.014 0.000 0.978 6 S CA 1.157 59.365 58.200 0.015 0.000 0.934 6 S CB 0.164 63.383 63.200 0.030 0.000 0.766 6 S HN 0.341 nan 8.310 nan 0.000 0.533 7 L N 0.371 121.573 121.223 -0.035 0.000 2.526 7 L HA 0.380 4.723 4.340 0.006 0.000 0.210 7 L C 2.409 179.244 176.870 -0.060 0.000 1.048 7 L CA 0.929 55.745 54.840 -0.040 0.000 0.852 7 L CB -0.769 41.255 42.059 -0.057 0.000 1.128 7 L HN 0.279 nan 8.230 nan 0.000 0.482 8 Q N -0.113 119.619 119.800 -0.113 0.000 2.050 8 Q HA -0.248 4.095 4.340 0.006 0.000 0.202 8 Q C 1.490 177.399 176.000 -0.152 0.000 0.980 8 Q CA 2.507 58.227 55.803 -0.139 0.000 0.840 8 Q CB -0.029 28.614 28.738 -0.159 0.000 0.898 8 Q HN 0.583 nan 8.270 nan 0.000 0.424 9 D N 0.155 120.429 120.400 -0.209 0.000 2.084 9 D HA -0.125 4.518 4.640 0.006 0.000 0.194 9 D C -0.940 175.367 176.300 0.012 0.000 0.990 9 D CA 1.582 55.532 54.000 -0.083 0.000 0.826 9 D CB -1.056 39.687 40.800 -0.096 0.000 0.971 9 D HN 0.354 nan 8.370 nan 0.000 0.453 10 P HA -0.149 nan 4.420 nan 0.000 0.216 10 P C 1.067 178.390 177.300 0.037 0.000 1.150 10 P CA 0.932 64.056 63.100 0.039 0.000 0.837 10 P CB -0.032 31.690 31.700 0.037 0.000 0.786 11 Y N 0.305 120.545 120.300 -0.100 0.000 2.114 11 Y HA -0.176 4.377 4.550 0.004 0.000 0.284 11 Y C 2.090 177.888 175.900 -0.171 0.000 1.143 11 Y CA 1.596 59.627 58.100 -0.115 0.000 1.135 11 Y CB -0.980 37.408 38.460 -0.119 0.000 0.980 11 Y HN -0.225 nan 8.280 nan 0.000 0.499 12 L N -0.218 120.899 121.223 -0.177 0.000 2.093 12 L HA -0.211 4.133 4.340 0.006 0.000 0.208 12 L C 2.152 178.819 176.870 -0.338 0.000 1.085 12 L CA 1.557 56.103 54.840 -0.490 0.000 0.755 12 L CB -0.655 40.698 42.059 -1.177 0.000 0.904 12 L HN 0.242 nan 8.230 nan 0.000 0.435 13 N N -0.441 118.214 118.700 -0.075 0.000 2.244 13 N HA -0.143 4.600 4.740 0.006 0.000 0.183 13 N C 1.706 177.241 175.510 0.042 0.000 1.016 13 N CA 1.571 54.737 53.050 0.193 0.000 0.866 13 N CB 0.048 38.678 38.487 0.238 0.000 0.980 13 N HN 0.121 nan 8.380 nan 0.000 0.430 14 T N 0.403 114.925 114.554 -0.054 0.000 2.812 14 T HA 0.021 4.375 4.350 0.006 0.000 0.264 14 T C 1.868 176.494 174.700 -0.124 0.000 1.042 14 T CA 0.633 62.681 62.100 -0.086 0.000 1.140 14 T CB -0.176 68.619 68.868 -0.122 0.000 0.870 14 T HN 0.151 nan 8.240 nan 0.000 0.445 15 L N 0.630 121.729 121.223 -0.205 0.000 2.083 15 L HA -0.080 4.263 4.340 0.006 0.000 0.209 15 L C 2.838 179.652 176.870 -0.093 0.000 1.083 15 L CA 1.314 56.037 54.840 -0.195 0.000 0.752 15 L CB -0.447 41.450 42.059 -0.269 0.000 0.899 15 L HN 0.173 nan 8.230 nan 0.000 0.433 16 R N 0.674 121.150 120.500 -0.040 0.000 2.062 16 R HA -0.152 4.191 4.340 0.006 0.000 0.231 16 R C 2.310 178.619 176.300 0.015 0.000 1.136 16 R CA 1.379 57.497 56.100 0.030 0.000 0.948 16 R CB -0.030 30.362 30.300 0.153 0.000 0.845 16 R HN 0.221 nan 8.270 nan 0.000 0.430 17 K N 0.267 120.675 120.400 0.014 0.000 2.097 17 K HA -0.147 4.176 4.320 0.006 0.000 0.206 17 K C 1.496 178.088 176.600 -0.014 0.000 1.049 17 K CA 1.716 58.004 56.287 0.002 0.000 0.933 17 K CB 0.021 32.523 32.500 0.002 0.000 0.717 17 K HN 0.369 nan 8.250 nan 0.000 0.442 18 E N 0.403 120.586 120.200 -0.029 0.000 2.465 18 E HA 0.063 4.416 4.350 0.006 0.000 0.191 18 E C -0.642 175.937 176.600 -0.034 0.000 1.053 18 E CA -0.200 56.180 56.400 -0.034 0.000 0.869 18 E CB 0.248 29.920 29.700 -0.047 0.000 0.977 18 E HN 0.133 nan 8.360 nan 0.000 0.483 19 R N -0.146 120.336 120.500 -0.030 0.000 3.322 19 R HA -0.163 4.181 4.340 0.006 0.000 0.253 19 R C -0.626 175.652 176.300 -0.036 0.000 0.987 19 R CA 0.143 56.226 56.100 -0.027 0.000 0.666 19 R CB -2.366 27.922 30.300 -0.019 0.000 1.072 19 R HN -0.036 nan 8.270 nan 0.000 0.447 20 V N 1.210 121.092 119.914 -0.053 0.000 2.508 20 V HA 0.155 4.278 4.120 0.006 0.000 0.281 20 V C -1.474 174.590 176.094 -0.051 0.000 1.041 20 V CA -1.445 60.820 62.300 -0.058 0.000 1.016 20 V CB 0.948 32.718 31.823 -0.089 0.000 0.984 20 V HN 0.047 nan 8.190 nan 0.000 0.478 21 P HA 0.237 nan 4.420 nan 0.000 0.268 21 P C -0.630 176.650 177.300 -0.033 0.000 1.204 21 P CA 0.195 63.276 63.100 -0.032 0.000 0.768 21 P CB 0.774 32.460 31.700 -0.024 0.000 0.842 22 V N 0.036 119.929 119.914 -0.036 0.000 3.040 22 V HA 0.728 4.852 4.120 0.006 0.000 0.312 22 V C -0.626 175.440 176.094 -0.047 0.000 1.115 22 V CA -0.748 61.533 62.300 -0.030 0.000 0.998 22 V CB 2.396 34.200 31.823 -0.033 0.000 1.042 22 V HN 0.290 nan 8.190 nan 0.000 0.433 23 S N 3.077 118.750 115.700 -0.044 0.000 2.449 23 S HA 0.742 5.215 4.470 0.006 0.000 0.310 23 S C -0.488 174.016 174.600 -0.160 0.000 1.096 23 S CA -0.411 57.700 58.200 -0.149 0.000 1.095 23 S CB 0.896 64.015 63.200 -0.135 0.000 1.007 23 S HN 0.671 nan 8.310 nan 0.000 0.474 24 I N 3.751 124.178 120.570 -0.238 0.000 2.382 24 I HA 0.333 4.506 4.170 0.006 0.000 0.286 24 I C -1.218 174.760 176.117 -0.232 0.000 1.002 24 I CA -0.637 60.585 61.300 -0.130 0.000 1.135 24 I CB 0.974 38.935 38.000 -0.064 0.000 1.288 24 I HN 0.567 nan 8.210 nan 0.000 0.448 25 Y N 6.138 126.446 120.300 0.014 0.000 2.313 25 Y HA 0.461 5.015 4.550 0.005 0.000 0.332 25 Y C 0.321 176.233 175.900 0.021 0.000 1.071 25 Y CA -0.416 57.693 58.100 0.016 0.000 1.169 25 Y CB 1.104 39.572 38.460 0.014 0.000 1.192 25 Y HN 0.337 nan 8.280 nan 0.000 0.487 26 L N 2.958 124.268 121.223 0.146 0.000 2.416 26 L HA 0.245 4.588 4.340 0.006 0.000 0.262 26 L C 1.421 178.358 176.870 0.112 0.000 1.093 26 L CA -0.789 54.114 54.840 0.106 0.000 0.801 26 L CB 0.972 43.075 42.059 0.073 0.000 1.191 26 L HN 0.626 nan 8.230 nan 0.000 0.459 27 V N -1.286 118.685 119.914 0.093 0.000 2.594 27 V HA -0.218 3.906 4.120 0.006 0.000 0.253 27 V C 1.510 177.644 176.094 0.068 0.000 1.069 27 V CA 1.857 64.204 62.300 0.078 0.000 1.082 27 V CB -1.206 30.663 31.823 0.076 0.000 0.680 27 V HN 1.041 nan 8.190 nan 0.000 0.469 28 N N 1.007 119.749 118.700 0.070 0.000 2.383 28 N HA 0.297 5.041 4.740 0.006 0.000 0.192 28 N C 1.375 176.923 175.510 0.063 0.000 1.141 28 N CA 0.819 53.903 53.050 0.058 0.000 0.851 28 N CB 0.332 38.850 38.487 0.052 0.000 0.976 28 N HN 0.816 nan 8.380 nan 0.000 0.465 29 G N -0.375 108.477 108.800 0.086 0.000 2.195 29 G HA2 -0.261 3.703 3.960 0.006 0.000 0.246 29 G HA3 -0.261 3.703 3.960 0.006 0.000 0.246 29 G C -0.071 174.907 174.900 0.131 0.000 0.984 29 G CA 0.092 45.256 45.100 0.107 0.000 0.633 29 G HN 0.376 nan 8.290 nan 0.000 0.525 30 I N 1.176 121.802 120.570 0.094 0.000 2.575 30 I HA 0.302 4.475 4.170 0.006 0.000 0.285 30 I C 0.700 176.832 176.117 0.026 0.000 1.085 30 I CA -0.067 61.268 61.300 0.059 0.000 1.403 30 I CB 1.281 39.300 38.000 0.032 0.000 1.409 30 I HN 0.091 nan 8.210 nan 0.000 0.557 31 K N 7.385 127.754 120.400 -0.053 0.000 2.265 31 K HA 0.579 4.902 4.320 0.006 0.000 0.267 31 K C -1.437 175.035 176.600 -0.215 0.000 0.994 31 K CA -0.561 55.558 56.287 -0.281 0.000 0.860 31 K CB 0.981 33.268 32.500 -0.355 0.000 1.099 31 K HN 0.544 nan 8.250 nan 0.000 0.448 32 L N 3.587 124.670 121.223 -0.233 0.000 2.331 32 L HA 0.462 4.806 4.340 0.006 0.000 0.275 32 L C -0.219 176.556 176.870 -0.159 0.000 1.022 32 L CA -0.914 53.841 54.840 -0.143 0.000 0.812 32 L CB 1.917 43.921 42.059 -0.092 0.000 1.257 32 L HN 0.648 nan 8.230 nan 0.000 0.435 33 Q N 0.821 120.557 119.800 -0.106 0.000 2.423 33 Q HA 0.808 5.152 4.340 0.006 0.000 0.278 33 Q C -0.399 175.567 176.000 -0.058 0.000 1.097 33 Q CA -0.696 55.053 55.803 -0.089 0.000 0.809 33 Q CB 3.219 31.910 28.738 -0.080 0.000 1.391 33 Q HN 0.871 nan 8.270 nan 0.000 0.428 34 G N 0.795 109.566 108.800 -0.049 0.000 2.350 34 G HA2 0.135 4.098 3.960 0.006 0.000 0.276 34 G HA3 0.135 4.098 3.960 0.006 0.000 0.276 34 G C -1.927 172.954 174.900 -0.033 0.000 1.313 34 G CA -0.776 44.303 45.100 -0.035 0.000 0.903 34 G HN 0.353 nan 8.290 nan 0.000 0.490 35 Q N -0.532 119.253 119.800 -0.025 0.000 2.345 35 Q HA 0.723 5.066 4.340 0.006 0.000 0.268 35 Q C -0.100 175.892 176.000 -0.013 0.000 1.054 35 Q CA -0.530 55.259 55.803 -0.023 0.000 0.835 35 Q CB 2.298 31.025 28.738 -0.018 0.000 1.339 35 Q HN 0.558 nan 8.270 nan 0.000 0.447 36 I N 1.954 122.517 120.570 -0.010 0.000 2.363 36 I HA 0.026 4.200 4.170 0.006 0.000 0.292 36 I C 1.229 177.374 176.117 0.047 0.000 1.075 36 I CA 0.199 61.511 61.300 0.019 0.000 1.333 36 I CB 0.868 38.873 38.000 0.009 0.000 1.415 36 I HN 0.811 nan 8.210 nan 0.000 0.502 37 E N 4.697 124.925 120.200 0.046 0.000 2.170 37 E HA -0.038 4.315 4.350 0.006 0.000 0.191 37 E C 0.135 176.769 176.600 0.057 0.000 0.981 37 E CA 0.542 56.965 56.400 0.037 0.000 0.830 37 E CB 0.479 30.188 29.700 0.014 0.000 0.775 37 E HN 0.776 nan 8.360 nan 0.000 0.470 38 S N -1.619 114.141 115.700 0.099 0.000 2.627 38 S HA 0.509 4.982 4.470 0.006 0.000 0.268 38 S C -1.017 173.700 174.600 0.194 0.000 1.130 38 S CA -0.819 57.428 58.200 0.079 0.000 0.819 38 S CB 0.960 64.132 63.200 -0.046 0.000 1.100 38 S HN 0.286 nan 8.310 nan 0.000 0.465 39 F N -1.024 118.909 119.950 -0.029 0.000 2.773 39 F HA 0.907 5.436 4.527 0.005 0.000 0.314 39 F C -1.412 174.374 175.800 -0.022 0.000 1.160 39 F CA -0.695 57.288 58.000 -0.029 0.000 0.920 39 F CB 0.360 39.344 39.000 -0.026 0.000 1.323 39 F HN 0.865 nan 8.300 nan 0.000 0.457 40 D N -1.024 119.421 120.400 0.075 0.000 2.867 40 D HA 0.203 4.847 4.640 0.006 0.000 0.308 40 D C 0.465 176.813 176.300 0.079 0.000 1.202 40 D CA -0.366 53.629 54.000 -0.010 0.000 1.035 40 D CB 0.561 41.347 40.800 -0.023 0.000 1.427 40 D HN 0.733 nan 8.370 nan 0.000 0.570 41 Q N -1.395 118.354 119.800 -0.084 0.000 2.234 41 Q HA -0.093 4.251 4.340 0.006 0.000 0.206 41 Q C 0.407 176.122 176.000 -0.476 0.000 0.980 41 Q CA 1.642 57.248 55.803 -0.329 0.000 0.869 41 Q CB -0.109 28.201 28.738 -0.713 0.000 0.912 41 Q HN 0.510 nan 8.270 nan 0.000 0.436 42 F N -1.339 118.691 119.950 0.132 0.000 2.740 42 F HA 0.198 4.731 4.527 0.009 0.000 0.304 42 F C 0.408 176.245 175.800 0.062 0.000 1.098 42 F CA -0.352 57.728 58.000 0.134 0.000 1.258 42 F CB 0.880 39.988 39.000 0.179 0.000 1.061 42 F HN -0.070 nan 8.300 nan 0.000 0.598 43 V N -1.497 118.504 119.914 0.145 0.000 3.141 43 V HA 0.665 4.788 4.120 0.006 0.000 0.312 43 V C -0.731 175.389 176.094 0.044 0.000 1.157 43 V CA -1.314 60.970 62.300 -0.026 0.000 1.041 43 V CB 2.913 34.595 31.823 -0.234 0.000 1.071 43 V HN -0.025 nan 8.190 nan 0.000 0.441 44 I N 2.317 122.886 120.570 -0.002 0.000 2.466 44 I HA 0.419 4.593 4.170 0.006 0.000 0.289 44 I C -1.234 174.888 176.117 0.008 0.000 1.026 44 I CA -0.688 60.646 61.300 0.057 0.000 1.078 44 I CB 1.958 39.973 38.000 0.026 0.000 1.249 44 I HN 0.572 nan 8.210 nan 0.000 0.429 45 L N 7.705 128.949 121.223 0.035 0.000 2.260 45 L HA 0.455 4.798 4.340 0.006 0.000 0.289 45 L C -1.057 175.819 176.870 0.010 0.000 1.057 45 L CA -0.156 54.686 54.840 0.004 0.000 0.811 45 L CB 0.993 43.054 42.059 0.002 0.000 1.184 45 L HN 0.466 nan 8.230 nan 0.000 0.429 46 L N 6.421 127.639 121.223 -0.008 0.000 2.287 46 L HA 0.546 4.889 4.340 0.006 0.000 0.287 46 L C -0.494 176.368 176.870 -0.013 0.000 1.022 46 L CA -0.159 54.675 54.840 -0.012 0.000 0.814 46 L CB 0.949 42.995 42.059 -0.023 0.000 1.217 46 L HN 0.746 nan 8.230 nan 0.000 0.420 47 K N 3.280 123.673 120.400 -0.011 0.000 2.259 47 K HA 0.743 5.067 4.320 0.006 0.000 0.249 47 K C -0.686 175.905 176.600 -0.015 0.000 0.942 47 K CA -0.842 55.438 56.287 -0.012 0.000 0.816 47 K CB 2.171 34.666 32.500 -0.008 0.000 1.155 47 K HN 0.538 nan 8.250 nan 0.000 0.428 48 N N 0.279 118.971 118.700 -0.015 0.000 3.556 48 N HA -0.027 4.717 4.740 0.006 0.000 0.372 48 N C 0.306 175.808 175.510 -0.013 0.000 1.139 48 N CA 0.342 53.383 53.050 -0.016 0.000 0.742 48 N CB -0.359 38.115 38.487 -0.021 0.000 3.177 48 N HN 0.508 nan 8.380 nan 0.000 0.425 49 T N 0.175 114.720 114.554 -0.014 0.000 2.833 49 T HA 0.083 4.437 4.350 0.006 0.000 0.269 49 T C 0.528 175.221 174.700 -0.010 0.000 1.054 49 T CA 1.478 63.571 62.100 -0.012 0.000 1.135 49 T CB -0.045 68.816 68.868 -0.012 0.000 0.869 49 T HN 0.287 nan 8.240 nan 0.000 0.466 50 V N 1.232 121.139 119.914 -0.012 0.000 2.447 50 V HA 0.599 4.723 4.120 0.006 0.000 0.292 50 V C -0.489 175.597 176.094 -0.012 0.000 1.021 50 V CA -0.876 61.418 62.300 -0.011 0.000 0.850 50 V CB 1.713 33.530 31.823 -0.010 0.000 1.005 50 V HN 0.188 nan 8.190 nan 0.000 0.426 51 S N 6.277 121.971 115.700 -0.010 0.000 2.548 51 S HA 0.669 5.142 4.470 0.006 0.000 0.277 51 S C -0.447 174.147 174.600 -0.011 0.000 1.315 51 S CA -0.042 58.152 58.200 -0.011 0.000 1.050 51 S CB 0.511 63.706 63.200 -0.009 0.000 0.918 51 S HN 1.073 nan 8.310 nan 0.000 0.497 52 Q N 3.353 123.143 119.800 -0.015 0.000 2.578 52 Q HA 0.392 4.735 4.340 0.006 0.000 0.284 52 Q C -1.525 174.456 176.000 -0.032 0.000 0.960 52 Q CA -0.912 54.881 55.803 -0.018 0.000 0.809 52 Q CB 1.176 29.906 28.738 -0.012 0.000 1.462 52 Q HN 0.672 nan 8.270 nan 0.000 0.392 53 M N 2.404 121.976 119.600 -0.047 0.000 2.157 53 M HA 0.493 4.977 4.480 0.006 0.000 0.354 53 M C -1.700 174.527 176.300 -0.122 0.000 1.170 53 M CA -0.702 54.538 55.300 -0.100 0.000 1.060 53 M CB 1.437 33.953 32.600 -0.140 0.000 1.615 53 M HN 0.576 nan 8.290 nan 0.000 0.460 54 V N 5.901 125.736 119.914 -0.132 0.000 2.417 54 V HA 0.316 4.439 4.120 0.006 0.000 0.291 54 V C -1.015 174.974 176.094 -0.175 0.000 1.024 54 V CA -0.653 61.588 62.300 -0.098 0.000 0.861 54 V CB 1.257 33.054 31.823 -0.043 0.000 0.985 54 V HN 0.685 nan 8.190 nan 0.000 0.436 55 Y N 3.680 123.902 120.300 -0.130 0.000 2.402 55 Y HA 0.170 4.723 4.550 0.005 0.000 0.333 55 Y C 1.607 177.332 175.900 -0.291 0.000 1.076 55 Y CA 0.002 57.934 58.100 -0.280 0.000 1.299 55 Y CB 0.855 38.919 38.460 -0.660 0.000 1.197 55 Y HN 0.592 nan 8.280 nan 0.000 0.517 56 K N 1.629 122.032 120.400 0.004 0.000 2.113 56 K HA -0.243 4.081 4.320 0.006 0.000 0.208 56 K C 1.882 178.528 176.600 0.077 0.000 1.047 56 K CA 1.777 58.098 56.287 0.057 0.000 0.928 56 K CB -0.245 32.334 32.500 0.133 0.000 0.716 56 K HN 0.859 nan 8.250 nan 0.000 0.446 57 H N -0.945 118.251 119.070 0.209 0.000 2.489 57 H HA 0.007 4.566 4.556 0.005 0.000 0.295 57 H C 1.477 176.868 175.328 0.105 0.000 1.082 57 H CA 1.032 57.164 56.048 0.140 0.000 1.295 57 H CB -0.017 29.810 29.762 0.108 0.000 1.380 57 H HN 0.163 nan 8.280 nan 0.000 0.548 58 A N 1.456 124.343 122.820 0.112 0.000 2.275 58 A HA 0.273 4.596 4.320 0.006 0.000 0.212 58 A C 1.073 178.716 177.584 0.098 0.000 1.201 58 A CA -0.389 51.739 52.037 0.153 0.000 0.843 58 A CB -0.023 19.047 19.000 0.117 0.000 0.873 58 A HN 0.258 nan 8.150 nan 0.000 0.492 59 I N 0.876 121.494 120.570 0.081 0.000 2.365 59 I HA 0.130 4.303 4.170 0.006 0.000 0.291 59 I C 1.535 177.702 176.117 0.083 0.000 1.004 59 I CA -0.049 61.295 61.300 0.075 0.000 1.311 59 I CB 1.896 39.929 38.000 0.054 0.000 1.401 59 I HN 0.334 nan 8.210 nan 0.000 0.491 60 S N 3.107 118.862 115.700 0.093 0.000 2.444 60 S HA 0.112 4.585 4.470 0.006 0.000 0.223 60 S C 0.753 175.396 174.600 0.071 0.000 1.054 60 S CA 0.465 58.712 58.200 0.078 0.000 0.947 60 S CB 0.198 63.444 63.200 0.078 0.000 0.850 60 S HN 0.748 nan 8.310 nan 0.000 0.527 61 T N -0.866 113.755 114.554 0.112 0.000 2.900 61 T HA 0.714 5.068 4.350 0.006 0.000 0.303 61 T C -1.342 173.449 174.700 0.152 0.000 1.142 61 T CA -0.783 61.380 62.100 0.105 0.000 1.007 61 T CB 1.869 70.786 68.868 0.082 0.000 1.156 61 T HN 0.122 nan 8.240 nan 0.000 0.490 62 V N 2.247 122.230 119.914 0.116 0.000 2.378 62 V HA 0.543 4.667 4.120 0.006 0.000 0.288 62 V C -0.498 175.691 176.094 0.159 0.000 1.016 62 V CA -0.708 61.668 62.300 0.126 0.000 0.840 62 V CB 1.559 33.452 31.823 0.116 0.000 0.994 62 V HN 0.885 nan 8.190 nan 0.000 0.431 63 V N 7.766 127.780 119.914 0.168 0.000 2.293 63 V HA 0.356 4.480 4.120 0.006 0.000 0.275 63 V C -2.333 173.824 176.094 0.106 0.000 1.021 63 V CA -1.912 60.484 62.300 0.159 0.000 0.815 63 V CB 1.443 33.399 31.823 0.221 0.000 1.025 63 V HN 0.698 nan 8.190 nan 0.000 0.448 64 P HA 0.113 nan 4.420 nan 0.000 0.272 64 P C 1.019 178.333 177.300 0.025 0.000 1.223 64 P CA -0.052 63.062 63.100 0.024 0.000 0.784 64 P CB 0.718 32.409 31.700 -0.015 0.000 0.923 65 S N 2.296 117.997 115.700 0.002 0.000 2.474 65 S HA -0.094 4.379 4.470 0.006 0.000 0.235 65 S C 0.611 175.214 174.600 0.005 0.000 0.997 65 S CA 0.373 58.577 58.200 0.007 0.000 0.949 65 S CB -0.550 62.647 63.200 -0.005 0.000 0.766 65 S HN 0.622 nan 8.310 nan 0.000 0.517 66 R N -0.504 119.994 120.500 -0.004 0.000 2.680 66 R HA 0.626 4.969 4.340 0.006 0.000 0.269 66 R C -3.715 172.581 176.300 -0.007 0.000 1.026 66 R CA -2.067 54.031 56.100 -0.004 0.000 0.889 66 R CB -0.129 30.164 30.300 -0.012 0.000 1.241 66 R HN -0.080 nan 8.270 nan 0.000 0.463 67 P HA 0.029 nan 4.420 nan 0.000 0.267 67 P C -0.593 176.698 177.300 -0.016 0.000 1.200 67 P CA -0.502 62.607 63.100 0.015 0.000 0.772 67 P CB 0.748 32.461 31.700 0.022 0.000 0.855 68 V N 0.625 120.524 119.914 -0.026 0.000 2.628 68 V HA 0.604 4.727 4.120 0.006 0.000 0.306 68 V C -0.128 175.953 176.094 -0.021 0.000 1.045 68 V CA -1.123 61.132 62.300 -0.074 0.000 0.905 68 V CB 1.929 33.617 31.823 -0.226 0.000 0.997 68 V HN 0.413 nan 8.190 nan 0.000 0.436 69 R N 2.939 123.424 120.500 -0.024 0.000 2.265 69 R HA 0.694 5.037 4.340 0.006 0.000 0.319 69 R C -1.248 175.050 176.300 -0.002 0.000 1.006 69 R CA -0.566 55.534 56.100 -0.000 0.000 0.880 69 R CB 1.188 31.487 30.300 -0.003 0.000 1.077 69 R HN 0.770 nan 8.270 nan 0.000 0.454 70 L N 0.000 121.236 121.223 0.021 0.000 2.949 70 L HA 0.000 4.343 4.340 0.006 0.000 0.249 70 L CA 0.000 54.854 54.840 0.023 0.000 0.813 70 L CB 0.000 42.093 42.059 0.056 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502