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_F 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 0.000 175.340 175.328 0.020 0.000 0.993 5 H CA 0.000 56.055 56.048 0.012 0.000 1.023 5 H CB 0.000 29.779 29.762 0.028 0.000 1.292 6 S N 0.801 116.575 115.700 0.123 0.000 2.420 6 S HA -0.133 4.338 4.470 0.002 0.000 0.237 6 S C 1.652 176.291 174.600 0.065 0.000 1.023 6 S CA 1.766 60.010 58.200 0.073 0.000 0.991 6 S CB 0.165 63.392 63.200 0.045 0.000 0.792 6 S HN 0.442 nan 8.310 nan 0.000 0.488 7 L N 0.243 121.498 121.223 0.053 0.000 2.526 7 L HA 0.397 4.738 4.340 0.002 0.000 0.210 7 L C 2.219 179.113 176.870 0.039 0.000 1.048 7 L CA 1.129 55.986 54.840 0.028 0.000 0.852 7 L CB -0.978 41.064 42.059 -0.029 0.000 1.128 7 L HN 0.247 nan 8.230 nan 0.000 0.482 8 Q N -0.101 119.704 119.800 0.009 0.000 2.045 8 Q HA -0.245 4.097 4.340 0.002 0.000 0.206 8 Q C 1.487 177.499 176.000 0.021 0.000 0.991 8 Q CA 2.432 58.221 55.803 -0.023 0.000 0.851 8 Q CB -0.056 28.610 28.738 -0.121 0.000 0.911 8 Q HN 0.557 nan 8.270 nan 0.000 0.418 9 D N -0.214 120.257 120.400 0.119 0.000 2.084 9 D HA -0.113 4.528 4.640 0.002 0.000 0.194 9 D C -0.736 175.670 176.300 0.176 0.000 0.990 9 D CA 1.416 55.544 54.000 0.213 0.000 0.826 9 D CB -1.533 39.442 40.800 0.292 0.000 0.971 9 D HN 0.354 nan 8.370 nan 0.000 0.453 10 P HA -0.150 nan 4.420 nan 0.000 0.215 10 P C 1.472 178.836 177.300 0.105 0.000 1.153 10 P CA 0.972 64.144 63.100 0.120 0.000 0.853 10 P CB -0.149 31.613 31.700 0.103 0.000 0.788 11 Y N 0.377 120.659 120.300 -0.030 0.000 2.114 11 Y HA -0.188 4.363 4.550 0.002 0.000 0.284 11 Y C 2.106 177.939 175.900 -0.110 0.000 1.143 11 Y CA 1.608 59.670 58.100 -0.062 0.000 1.135 11 Y CB -1.063 37.351 38.460 -0.077 0.000 0.980 11 Y HN -0.229 nan 8.280 nan 0.000 0.499 12 L N -0.071 121.070 121.223 -0.137 0.000 2.141 12 L HA -0.218 4.123 4.340 0.002 0.000 0.209 12 L C 2.169 178.902 176.870 -0.229 0.000 1.094 12 L CA 1.559 56.154 54.840 -0.409 0.000 0.763 12 L CB -0.640 40.827 42.059 -0.986 0.000 0.908 12 L HN 0.257 nan 8.230 nan 0.000 0.437 13 N N -0.510 118.198 118.700 0.012 0.000 2.244 13 N HA -0.145 4.596 4.740 0.002 0.000 0.183 13 N C 1.708 177.253 175.510 0.058 0.000 1.016 13 N CA 1.548 54.730 53.050 0.220 0.000 0.866 13 N CB 0.036 38.680 38.487 0.262 0.000 0.980 13 N HN 0.118 nan 8.380 nan 0.000 0.430 14 T N 0.468 115.003 114.554 -0.031 0.000 2.777 14 T HA -0.002 4.349 4.350 0.002 0.000 0.266 14 T C 1.845 176.479 174.700 -0.109 0.000 1.040 14 T CA 0.719 62.778 62.100 -0.068 0.000 1.141 14 T CB -0.170 68.640 68.868 -0.097 0.000 0.868 14 T HN 0.165 nan 8.240 nan 0.000 0.444 15 L N 0.549 121.654 121.223 -0.195 0.000 2.083 15 L HA -0.046 4.295 4.340 0.002 0.000 0.209 15 L C 2.833 179.653 176.870 -0.084 0.000 1.083 15 L CA 1.226 55.954 54.840 -0.187 0.000 0.752 15 L CB -0.491 41.401 42.059 -0.279 0.000 0.899 15 L HN 0.167 nan 8.230 nan 0.000 0.433 16 R N 0.888 121.369 120.500 -0.031 0.000 2.061 16 R HA -0.170 4.171 4.340 0.002 0.000 0.230 16 R C 2.327 178.635 176.300 0.015 0.000 1.140 16 R CA 1.546 57.665 56.100 0.031 0.000 0.940 16 R CB -0.051 30.330 30.300 0.135 0.000 0.839 16 R HN 0.232 nan 8.270 nan 0.000 0.429 17 K N 0.067 120.477 120.400 0.015 0.000 2.063 17 K HA -0.125 4.196 4.320 0.002 0.000 0.208 17 K C 1.760 178.355 176.600 -0.009 0.000 1.048 17 K CA 1.443 57.733 56.287 0.006 0.000 0.928 17 K CB 0.006 32.511 32.500 0.008 0.000 0.713 17 K HN 0.232 nan 8.250 nan 0.000 0.442 18 E N 0.531 120.718 120.200 -0.023 0.000 2.502 18 E HA -0.020 4.332 4.350 0.002 0.000 0.194 18 E C -0.114 176.470 176.600 -0.026 0.000 1.062 18 E CA 0.126 56.511 56.400 -0.026 0.000 0.867 18 E CB 0.034 29.711 29.700 -0.039 0.000 0.888 18 E HN 0.206 nan 8.360 nan 0.000 0.510 19 R N -0.081 120.405 120.500 -0.024 0.000 3.516 19 R HA -0.147 4.194 4.340 0.002 0.000 0.271 19 R C -0.382 175.902 176.300 -0.027 0.000 1.098 19 R CA 0.290 56.377 56.100 -0.020 0.000 0.732 19 R CB -2.397 27.895 30.300 -0.013 0.000 1.152 19 R HN -0.048 nan 8.270 nan 0.000 0.455 20 V N 1.594 121.483 119.914 -0.041 0.000 2.479 20 V HA 0.104 4.225 4.120 0.002 0.000 0.281 20 V C -1.471 174.599 176.094 -0.039 0.000 1.031 20 V CA -1.048 61.226 62.300 -0.044 0.000 1.038 20 V CB 0.883 32.667 31.823 -0.066 0.000 0.981 20 V HN 0.020 nan 8.190 nan 0.000 0.478 21 P HA 0.243 nan 4.420 nan 0.000 0.268 21 P C -0.634 176.652 177.300 -0.023 0.000 1.205 21 P CA 0.175 63.261 63.100 -0.023 0.000 0.771 21 P CB 0.765 32.455 31.700 -0.017 0.000 0.858 22 V N -0.334 119.566 119.914 -0.023 0.000 3.102 22 V HA 0.719 4.840 4.120 0.002 0.000 0.312 22 V C -0.576 175.508 176.094 -0.017 0.000 1.135 22 V CA -0.773 61.520 62.300 -0.012 0.000 1.022 22 V CB 2.327 34.140 31.823 -0.017 0.000 1.056 22 V HN 0.289 nan 8.190 nan 0.000 0.436 23 S N 2.443 118.147 115.700 0.007 0.000 2.449 23 S HA 0.723 5.194 4.470 0.002 0.000 0.310 23 S C -0.480 174.101 174.600 -0.032 0.000 1.096 23 S CA -0.378 57.787 58.200 -0.057 0.000 1.095 23 S CB 0.822 64.012 63.200 -0.016 0.000 1.007 23 S HN 0.650 nan 8.310 nan 0.000 0.474 24 I N 3.964 124.458 120.570 -0.126 0.000 2.354 24 I HA 0.308 4.479 4.170 0.002 0.000 0.286 24 I C -1.212 174.833 176.117 -0.120 0.000 1.007 24 I CA -0.617 60.660 61.300 -0.039 0.000 1.167 24 I CB 0.831 38.813 38.000 -0.029 0.000 1.320 24 I HN 0.562 nan 8.210 nan 0.000 0.458 25 Y N 6.352 126.657 120.300 0.008 0.000 2.327 25 Y HA 0.420 4.972 4.550 0.002 0.000 0.336 25 Y C 0.335 176.243 175.900 0.013 0.000 1.035 25 Y CA -0.408 57.698 58.100 0.010 0.000 1.165 25 Y CB 0.893 39.358 38.460 0.008 0.000 1.181 25 Y HN 0.332 nan 8.280 nan 0.000 0.494 26 L N 3.342 124.640 121.223 0.126 0.000 2.421 26 L HA 0.213 4.554 4.340 0.002 0.000 0.263 26 L C 1.452 178.385 176.870 0.104 0.000 1.122 26 L CA -0.739 54.157 54.840 0.093 0.000 0.804 26 L CB 0.966 43.061 42.059 0.060 0.000 1.150 26 L HN 0.629 nan 8.230 nan 0.000 0.457 27 V N -1.119 118.848 119.914 0.087 0.000 2.688 27 V HA -0.211 3.910 4.120 0.002 0.000 0.256 27 V C 1.494 177.627 176.094 0.065 0.000 1.084 27 V CA 1.816 64.161 62.300 0.074 0.000 1.103 27 V CB -1.179 30.687 31.823 0.072 0.000 0.688 27 V HN 1.043 nan 8.190 nan 0.000 0.480 28 N N 0.854 119.593 118.700 0.065 0.000 2.336 28 N HA 0.305 5.046 4.740 0.002 0.000 0.189 28 N C 1.396 176.941 175.510 0.058 0.000 1.113 28 N CA 0.781 53.864 53.050 0.053 0.000 0.858 28 N CB 0.437 38.952 38.487 0.047 0.000 0.970 28 N HN 0.805 nan 8.380 nan 0.000 0.471 29 G N -0.192 108.657 108.800 0.081 0.000 2.213 29 G HA2 -0.253 3.708 3.960 0.002 0.000 0.236 29 G HA3 -0.253 3.708 3.960 0.002 0.000 0.236 29 G C -0.089 174.871 174.900 0.100 0.000 0.991 29 G CA 0.056 45.216 45.100 0.100 0.000 0.629 29 G HN 0.363 nan 8.290 nan 0.000 0.517 30 I N 1.272 121.877 120.570 0.059 0.000 2.588 30 I HA 0.293 4.465 4.170 0.002 0.000 0.283 30 I C 0.693 176.780 176.117 -0.049 0.000 1.119 30 I CA 0.033 61.341 61.300 0.012 0.000 1.419 30 I CB 1.241 39.243 38.000 0.004 0.000 1.394 30 I HN 0.076 nan 8.210 nan 0.000 0.562 31 K N 7.352 127.668 120.400 -0.140 0.000 2.265 31 K HA 0.574 4.896 4.320 0.002 0.000 0.267 31 K C -1.322 175.126 176.600 -0.252 0.000 0.994 31 K CA -0.564 55.498 56.287 -0.374 0.000 0.860 31 K CB 0.951 33.121 32.500 -0.550 0.000 1.099 31 K HN 0.527 nan 8.250 nan 0.000 0.448 32 L N 3.417 124.496 121.223 -0.241 0.000 2.331 32 L HA 0.462 4.803 4.340 0.002 0.000 0.275 32 L C -0.195 176.585 176.870 -0.150 0.000 1.022 32 L CA -0.895 53.859 54.840 -0.144 0.000 0.812 32 L CB 1.841 43.845 42.059 -0.091 0.000 1.257 32 L HN 0.624 nan 8.230 nan 0.000 0.435 33 Q N 0.633 120.374 119.800 -0.099 0.000 2.397 33 Q HA 0.787 5.128 4.340 0.002 0.000 0.275 33 Q C -0.420 175.550 176.000 -0.050 0.000 1.090 33 Q CA -0.638 55.119 55.803 -0.077 0.000 0.809 33 Q CB 3.115 31.811 28.738 -0.071 0.000 1.362 33 Q HN 0.870 nan 8.270 nan 0.000 0.431 34 G N 0.838 109.614 108.800 -0.040 0.000 2.368 34 G HA2 0.082 4.044 3.960 0.002 0.000 0.269 34 G HA3 0.082 4.044 3.960 0.002 0.000 0.269 34 G C -1.864 173.021 174.900 -0.025 0.000 1.291 34 G CA -0.786 44.297 45.100 -0.029 0.000 0.903 34 G HN 0.413 nan 8.290 nan 0.000 0.483 35 Q N -0.474 119.314 119.800 -0.020 0.000 2.365 35 Q HA 0.601 4.943 4.340 0.002 0.000 0.269 35 Q C -0.531 175.463 176.000 -0.009 0.000 1.061 35 Q CA -0.832 54.961 55.803 -0.017 0.000 0.816 35 Q CB 2.911 31.640 28.738 -0.014 0.000 1.325 35 Q HN 0.484 nan 8.270 nan 0.000 0.446 36 I N 2.820 123.386 120.570 -0.007 0.000 2.421 36 I HA -0.065 4.106 4.170 0.002 0.000 0.291 36 I C 1.287 177.431 176.117 0.045 0.000 1.089 36 I CA 0.076 61.388 61.300 0.020 0.000 1.354 36 I CB 0.468 38.475 38.000 0.013 0.000 1.413 36 I HN 0.658 nan 8.210 nan 0.000 0.513 37 E N 3.893 124.120 120.200 0.044 0.000 2.033 37 E HA -0.034 4.318 4.350 0.002 0.000 0.189 37 E C 0.607 177.241 176.600 0.057 0.000 0.979 37 E CA 0.937 57.358 56.400 0.035 0.000 0.802 37 E CB 0.323 30.032 29.700 0.015 0.000 0.763 37 E HN 0.784 nan 8.360 nan 0.000 0.449 38 S N -1.433 114.320 115.700 0.088 0.000 2.661 38 S HA 0.627 5.098 4.470 0.002 0.000 0.268 38 S C -0.986 173.738 174.600 0.207 0.000 1.162 38 S CA -0.958 57.291 58.200 0.081 0.000 0.817 38 S CB 1.502 64.679 63.200 -0.039 0.000 1.141 38 S HN 0.165 nan 8.310 nan 0.000 0.477 39 F N -0.924 119.014 119.950 -0.021 0.000 2.744 39 F HA 0.823 5.351 4.527 0.002 0.000 0.311 39 F C -1.569 174.222 175.800 -0.014 0.000 1.144 39 F CA -0.725 57.261 58.000 -0.023 0.000 0.938 39 F CB 0.489 39.477 39.000 -0.020 0.000 1.292 39 F HN 0.847 nan 8.300 nan 0.000 0.444 40 D N -0.181 120.283 120.400 0.106 0.000 2.904 40 D HA 0.216 4.857 4.640 0.002 0.000 0.290 40 D C 0.535 176.891 176.300 0.092 0.000 1.180 40 D CA -0.256 53.754 54.000 0.016 0.000 1.065 40 D CB 0.545 41.343 40.800 -0.003 0.000 1.386 40 D HN 0.751 nan 8.370 nan 0.000 0.599 41 Q N -1.459 118.307 119.800 -0.058 0.000 2.226 41 Q HA -0.068 4.273 4.340 0.002 0.000 0.204 41 Q C 0.601 176.295 176.000 -0.509 0.000 0.975 41 Q CA 1.608 57.239 55.803 -0.288 0.000 0.866 41 Q CB -0.103 28.303 28.738 -0.553 0.000 0.915 41 Q HN 0.496 nan 8.270 nan 0.000 0.440 42 F N -1.265 118.760 119.950 0.126 0.000 2.740 42 F HA 0.197 4.725 4.527 0.002 0.000 0.304 42 F C 0.443 176.267 175.800 0.040 0.000 1.098 42 F CA -0.324 57.750 58.000 0.122 0.000 1.258 42 F CB 0.865 39.975 39.000 0.183 0.000 1.061 42 F HN -0.063 nan 8.300 nan 0.000 0.598 43 V N -1.462 118.526 119.914 0.122 0.000 3.102 43 V HA 0.676 4.797 4.120 0.002 0.000 0.312 43 V C -0.753 175.358 176.094 0.029 0.000 1.135 43 V CA -1.335 60.940 62.300 -0.042 0.000 1.022 43 V CB 2.834 34.519 31.823 -0.230 0.000 1.056 43 V HN -0.021 nan 8.190 nan 0.000 0.436 44 I N 2.044 122.605 120.570 -0.014 0.000 2.545 44 I HA 0.456 4.628 4.170 0.002 0.000 0.292 44 I C -0.844 175.273 176.117 -0.001 0.000 1.040 44 I CA -0.632 60.697 61.300 0.049 0.000 1.068 44 I CB 2.164 40.174 38.000 0.016 0.000 1.251 44 I HN 0.475 nan 8.210 nan 0.000 0.424 45 L N 6.442 127.682 121.223 0.028 0.000 2.257 45 L HA 0.394 4.735 4.340 0.002 0.000 0.290 45 L C -0.728 176.145 176.870 0.005 0.000 1.044 45 L CA -0.627 54.212 54.840 -0.002 0.000 0.810 45 L CB 1.304 43.364 42.059 0.001 0.000 1.193 45 L HN 0.371 nan 8.230 nan 0.000 0.425 46 L N 5.367 126.583 121.223 -0.012 0.000 2.262 46 L HA 0.356 4.698 4.340 0.002 0.000 0.288 46 L C -0.027 176.835 176.870 -0.014 0.000 1.035 46 L CA -0.057 54.775 54.840 -0.013 0.000 0.820 46 L CB 1.060 43.105 42.059 -0.023 0.000 1.204 46 L HN 0.441 nan 8.230 nan 0.000 0.424 47 K N 4.647 125.041 120.400 -0.010 0.000 2.174 47 K HA 0.362 4.683 4.320 0.002 0.000 0.275 47 K C -0.368 176.223 176.600 -0.014 0.000 1.015 47 K CA -0.259 56.022 56.287 -0.011 0.000 0.933 47 K CB 0.702 33.198 32.500 -0.007 0.000 1.025 47 K HN 0.835 nan 8.250 nan 0.000 0.463 48 N N 0.856 119.548 118.700 -0.013 0.000 3.313 48 N HA 0.012 4.754 4.740 0.002 0.000 0.257 48 N C 0.600 176.103 175.510 -0.012 0.000 1.427 48 N CA 0.004 53.046 53.050 -0.014 0.000 0.967 48 N CB 0.015 38.491 38.487 -0.018 0.000 3.255 48 N HN 0.460 nan 8.380 nan 0.000 0.507 49 T N 0.999 115.547 114.554 -0.011 0.000 2.708 49 T HA 0.102 4.453 4.350 0.002 0.000 0.266 49 T C 0.659 175.354 174.700 -0.008 0.000 1.037 49 T CA 1.209 63.303 62.100 -0.009 0.000 1.146 49 T CB 0.029 68.891 68.868 -0.008 0.000 0.865 49 T HN 0.229 nan 8.240 nan 0.000 0.435 50 V N 0.204 120.113 119.914 -0.008 0.000 3.040 50 V HA 0.419 4.541 4.120 0.002 0.000 0.312 50 V C -0.597 175.491 176.094 -0.010 0.000 1.115 50 V CA -1.037 61.258 62.300 -0.008 0.000 0.998 50 V CB 2.364 34.184 31.823 -0.006 0.000 1.042 50 V HN 0.089 nan 8.190 nan 0.000 0.433 51 S N 2.893 118.587 115.700 -0.010 0.000 2.399 51 S HA 0.314 4.786 4.470 0.002 0.000 0.301 51 S C -0.166 174.425 174.600 -0.015 0.000 1.093 51 S CA -0.528 57.664 58.200 -0.012 0.000 1.077 51 S CB 0.203 63.397 63.200 -0.011 0.000 0.980 51 S HN 0.738 nan 8.310 nan 0.000 0.494 52 Q N 2.871 122.661 119.800 -0.018 0.000 2.227 52 Q HA 0.567 4.909 4.340 0.002 0.000 0.245 52 Q C -0.478 175.499 176.000 -0.038 0.000 0.926 52 Q CA -0.678 55.112 55.803 -0.021 0.000 0.895 52 Q CB 0.999 29.727 28.738 -0.016 0.000 1.230 52 Q HN 0.568 nan 8.270 nan 0.000 0.450 53 M N 2.969 122.535 119.600 -0.056 0.000 2.113 53 M HA 0.352 4.833 4.480 0.002 0.000 0.352 53 M C -1.655 174.557 176.300 -0.147 0.000 1.170 53 M CA -0.755 54.476 55.300 -0.116 0.000 1.053 53 M CB 1.205 33.710 32.600 -0.158 0.000 1.601 53 M HN 0.599 nan 8.290 nan 0.000 0.459 54 V N 5.860 125.682 119.914 -0.154 0.000 2.417 54 V HA 0.310 4.432 4.120 0.002 0.000 0.291 54 V C -0.942 175.028 176.094 -0.207 0.000 1.024 54 V CA -0.722 61.505 62.300 -0.120 0.000 0.861 54 V CB 1.056 32.846 31.823 -0.055 0.000 0.985 54 V HN 0.668 nan 8.190 nan 0.000 0.436 55 Y N 3.405 123.627 120.300 -0.131 0.000 2.402 55 Y HA 0.176 4.727 4.550 0.002 0.000 0.333 55 Y C 1.601 177.330 175.900 -0.286 0.000 1.076 55 Y CA -0.006 57.924 58.100 -0.284 0.000 1.299 55 Y CB 0.882 38.950 38.460 -0.652 0.000 1.197 55 Y HN 0.592 nan 8.280 nan 0.000 0.517 56 K N 1.543 121.929 120.400 -0.024 0.000 2.152 56 K HA -0.213 4.108 4.320 0.002 0.000 0.206 56 K C 1.831 178.458 176.600 0.044 0.000 1.048 56 K CA 1.623 57.919 56.287 0.015 0.000 0.933 56 K CB -0.209 32.324 32.500 0.055 0.000 0.721 56 K HN 0.852 nan 8.250 nan 0.000 0.447 57 H N -1.095 118.089 119.070 0.189 0.000 2.518 57 H HA 0.047 4.604 4.556 0.002 0.000 0.289 57 H C 1.375 176.759 175.328 0.094 0.000 1.051 57 H CA 0.938 57.061 56.048 0.125 0.000 1.280 57 H CB 0.045 29.872 29.762 0.109 0.000 1.380 57 H HN 0.138 nan 8.280 nan 0.000 0.566 58 A N 1.416 124.301 122.820 0.108 0.000 2.308 58 A HA 0.285 4.606 4.320 0.002 0.000 0.217 58 A C 0.983 178.622 177.584 0.091 0.000 1.216 58 A CA -0.420 51.707 52.037 0.151 0.000 0.864 58 A CB 0.034 19.108 19.000 0.123 0.000 0.902 58 A HN 0.251 nan 8.150 nan 0.000 0.499 59 I N 0.756 121.367 120.570 0.069 0.000 2.385 59 I HA 0.156 4.328 4.170 0.002 0.000 0.294 59 I C 1.523 177.678 176.117 0.064 0.000 0.988 59 I CA -0.042 61.295 61.300 0.061 0.000 1.265 59 I CB 1.943 39.964 38.000 0.036 0.000 1.388 59 I HN 0.315 nan 8.210 nan 0.000 0.480 60 S N 2.999 118.745 115.700 0.077 0.000 2.444 60 S HA 0.122 4.594 4.470 0.002 0.000 0.223 60 S C 0.739 175.364 174.600 0.043 0.000 1.054 60 S CA 0.461 58.695 58.200 0.057 0.000 0.947 60 S CB 0.244 63.480 63.200 0.060 0.000 0.850 60 S HN 0.754 nan 8.310 nan 0.000 0.527 61 T N -0.815 113.789 114.554 0.083 0.000 2.900 61 T HA 0.717 5.068 4.350 0.002 0.000 0.303 61 T C -1.361 173.422 174.700 0.139 0.000 1.142 61 T CA -0.768 61.375 62.100 0.072 0.000 1.007 61 T CB 1.873 70.751 68.868 0.017 0.000 1.156 61 T HN 0.127 nan 8.240 nan 0.000 0.490 62 V N 2.288 122.269 119.914 0.112 0.000 2.407 62 V HA 0.556 4.677 4.120 0.002 0.000 0.291 62 V C -0.533 175.663 176.094 0.171 0.000 1.018 62 V CA -0.698 61.687 62.300 0.142 0.000 0.842 62 V CB 1.507 33.413 31.823 0.139 0.000 0.996 62 V HN 0.891 nan 8.190 nan 0.000 0.426 63 V N 7.704 127.725 119.914 0.178 0.000 2.350 63 V HA 0.380 4.501 4.120 0.002 0.000 0.285 63 V C -2.389 173.773 176.094 0.112 0.000 1.014 63 V CA -2.016 60.379 62.300 0.159 0.000 0.831 63 V CB 1.696 33.639 31.823 0.200 0.000 1.000 63 V HN 0.693 nan 8.190 nan 0.000 0.433 64 P HA 0.130 nan 4.420 nan 0.000 0.271 64 P C 0.977 178.296 177.300 0.032 0.000 1.216 64 P CA -0.060 63.058 63.100 0.029 0.000 0.776 64 P CB 0.814 32.515 31.700 0.002 0.000 0.881 65 S N 3.114 118.822 115.700 0.014 0.000 2.423 65 S HA -0.105 4.366 4.470 0.002 0.000 0.231 65 S C 0.699 175.307 174.600 0.013 0.000 1.014 65 S CA 0.434 58.644 58.200 0.016 0.000 0.965 65 S CB -0.466 62.737 63.200 0.005 0.000 0.785 65 S HN 0.609 nan 8.310 nan 0.000 0.495 66 R N -0.008 120.494 120.500 0.005 0.000 2.740 66 R HA 0.647 4.989 4.340 0.002 0.000 0.273 66 R C -3.633 172.669 176.300 0.003 0.000 0.998 66 R CA -2.232 53.870 56.100 0.004 0.000 0.900 66 R CB -0.143 30.156 30.300 -0.002 0.000 1.223 66 R HN -0.093 nan 8.270 nan 0.000 0.466 67 P HA -0.022 nan 4.420 nan 0.000 0.265 67 P C -0.720 176.580 177.300 0.001 0.000 1.187 67 P CA -0.257 62.851 63.100 0.014 0.000 0.766 67 P CB 0.677 32.386 31.700 0.015 0.000 0.820 68 V N 0.642 120.560 119.914 0.006 0.000 2.962 68 V HA 0.658 4.780 4.120 0.002 0.000 0.313 68 V C -0.523 175.579 176.094 0.013 0.000 1.099 68 V CA -1.135 61.154 62.300 -0.018 0.000 0.971 68 V CB 2.401 34.170 31.823 -0.088 0.000 1.028 68 V HN 0.413 nan 8.190 nan 0.000 0.430 69 R N 2.541 123.044 120.500 0.005 0.000 2.445 69 R HA 0.771 5.112 4.340 0.002 0.000 0.308 69 R C -1.275 175.042 176.300 0.029 0.000 0.961 69 R CA -0.677 55.437 56.100 0.023 0.000 0.862 69 R CB 1.610 31.919 30.300 0.015 0.000 1.144 69 R HN 0.926 nan 8.270 nan 0.000 0.447 70 L N 0.000 121.254 121.223 0.051 0.000 2.949 70 L HA 0.000 4.341 4.340 0.002 0.000 0.249 70 L CA 0.000 54.875 54.840 0.058 0.000 0.813 70 L CB 0.000 42.115 42.059 0.093 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502