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 1u1s_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLQDPYLNTL RKERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVRLP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.608 174.600 0.013 0.000 1.055 6 S CA 0.000 58.206 58.200 0.010 0.000 1.107 6 S CB 0.000 63.210 63.200 0.017 0.000 0.593 7 L N 3.595 124.818 121.223 0.000 0.000 2.467 7 L HA 0.274 4.616 4.340 0.003 0.000 0.213 7 L C 2.588 179.464 176.870 0.009 0.000 1.053 7 L CA 0.234 55.074 54.840 -0.000 0.000 0.847 7 L CB -0.357 41.680 42.059 -0.037 0.000 1.075 7 L HN 0.821 nan 8.230 nan 0.000 0.479 8 Q N 0.954 120.744 119.800 -0.016 0.000 2.045 8 Q HA -0.260 4.081 4.340 0.003 0.000 0.206 8 Q C 1.479 177.473 176.000 -0.010 0.000 0.991 8 Q CA 2.375 58.165 55.803 -0.022 0.000 0.851 8 Q CB 0.107 28.821 28.738 -0.039 0.000 0.911 8 Q HN 0.414 nan 8.270 nan 0.000 0.418 9 D N 0.396 120.810 120.400 0.022 0.000 2.084 9 D HA -0.134 4.507 4.640 0.003 0.000 0.194 9 D C -0.820 175.535 176.300 0.091 0.000 0.990 9 D CA 1.685 55.735 54.000 0.084 0.000 0.826 9 D CB -1.545 39.358 40.800 0.172 0.000 0.971 9 D HN 0.422 nan 8.370 nan 0.000 0.453 10 P HA -0.170 nan 4.420 nan 0.000 0.218 10 P C 1.561 178.904 177.300 0.071 0.000 1.149 10 P CA 1.046 64.198 63.100 0.087 0.000 0.817 10 P CB -0.111 31.634 31.700 0.074 0.000 0.785 11 Y N 1.258 121.521 120.300 -0.061 0.000 2.114 11 Y HA -0.160 4.391 4.550 0.002 0.000 0.284 11 Y C 2.459 178.280 175.900 -0.132 0.000 1.143 11 Y CA 1.541 59.593 58.100 -0.080 0.000 1.135 11 Y CB -1.131 37.278 38.460 -0.085 0.000 0.980 11 Y HN -0.263 nan 8.280 nan 0.000 0.499 12 L N -0.029 121.091 121.223 -0.172 0.000 2.093 12 L HA -0.227 4.115 4.340 0.003 0.000 0.208 12 L C 2.187 178.883 176.870 -0.290 0.000 1.085 12 L CA 1.633 56.202 54.840 -0.451 0.000 0.755 12 L CB -0.654 40.776 42.059 -1.048 0.000 0.904 12 L HN 0.251 nan 8.230 nan 0.000 0.435 13 N N -0.573 118.091 118.700 -0.059 0.000 2.244 13 N HA -0.146 4.596 4.740 0.003 0.000 0.183 13 N C 1.695 177.225 175.510 0.034 0.000 1.016 13 N CA 1.522 54.678 53.050 0.177 0.000 0.866 13 N CB 0.039 38.668 38.487 0.236 0.000 0.980 13 N HN 0.132 nan 8.380 nan 0.000 0.430 14 T N 0.473 114.993 114.554 -0.057 0.000 2.777 14 T HA -0.009 4.342 4.350 0.003 0.000 0.266 14 T C 1.866 176.491 174.700 -0.125 0.000 1.040 14 T CA 0.740 62.789 62.100 -0.086 0.000 1.141 14 T CB -0.207 68.590 68.868 -0.119 0.000 0.868 14 T HN 0.162 nan 8.240 nan 0.000 0.444 15 L N 0.517 121.611 121.223 -0.215 0.000 2.083 15 L HA -0.083 4.259 4.340 0.003 0.000 0.209 15 L C 2.846 179.660 176.870 -0.092 0.000 1.083 15 L CA 1.323 56.044 54.840 -0.197 0.000 0.752 15 L CB -0.475 41.414 42.059 -0.283 0.000 0.899 15 L HN 0.175 nan 8.230 nan 0.000 0.433 16 R N 0.731 121.207 120.500 -0.040 0.000 2.061 16 R HA -0.161 4.181 4.340 0.003 0.000 0.230 16 R C 2.356 178.664 176.300 0.013 0.000 1.140 16 R CA 1.480 57.596 56.100 0.028 0.000 0.940 16 R CB -0.060 30.324 30.300 0.141 0.000 0.839 16 R HN 0.199 nan 8.270 nan 0.000 0.429 17 K N 0.304 120.713 120.400 0.015 0.000 2.063 17 K HA -0.170 4.152 4.320 0.003 0.000 0.208 17 K C 1.684 178.277 176.600 -0.011 0.000 1.048 17 K CA 1.890 58.180 56.287 0.004 0.000 0.928 17 K CB -0.032 32.472 32.500 0.007 0.000 0.713 17 K HN 0.382 nan 8.250 nan 0.000 0.442 18 E N 0.345 120.530 120.200 -0.025 0.000 2.476 18 E HA 0.040 4.392 4.350 0.003 0.000 0.191 18 E C -0.546 176.036 176.600 -0.030 0.000 1.064 18 E CA -0.167 56.215 56.400 -0.029 0.000 0.866 18 E CB 0.190 29.866 29.700 -0.040 0.000 0.952 18 E HN 0.141 nan 8.360 nan 0.000 0.492 19 R N -0.124 120.360 120.500 -0.027 0.000 3.405 19 R HA -0.160 4.181 4.340 0.003 0.000 0.258 19 R C -0.691 175.590 176.300 -0.032 0.000 1.030 19 R CA 0.112 56.197 56.100 -0.025 0.000 0.691 19 R CB -2.283 28.007 30.300 -0.017 0.000 1.093 19 R HN -0.034 nan 8.270 nan 0.000 0.448 20 V N 1.260 121.146 119.914 -0.048 0.000 2.508 20 V HA 0.158 4.280 4.120 0.003 0.000 0.281 20 V C -1.510 174.556 176.094 -0.046 0.000 1.041 20 V CA -1.364 60.905 62.300 -0.052 0.000 1.016 20 V CB 1.111 32.886 31.823 -0.079 0.000 0.984 20 V HN 0.027 nan 8.190 nan 0.000 0.478 21 P HA 0.269 nan 4.420 nan 0.000 0.271 21 P C -0.648 176.634 177.300 -0.031 0.000 1.216 21 P CA 0.188 63.270 63.100 -0.030 0.000 0.771 21 P CB 0.875 32.562 31.700 -0.022 0.000 0.864 22 V N -0.040 119.853 119.914 -0.035 0.000 3.160 22 V HA 0.745 4.866 4.120 0.003 0.000 0.310 22 V C -0.685 175.381 176.094 -0.047 0.000 1.181 22 V CA -0.801 61.482 62.300 -0.028 0.000 1.047 22 V CB 2.351 34.156 31.823 -0.031 0.000 1.068 22 V HN 0.274 nan 8.190 nan 0.000 0.441 23 S N 1.924 117.596 115.700 -0.046 0.000 2.498 23 S HA 0.770 5.241 4.470 0.003 0.000 0.317 23 S C -0.742 173.752 174.600 -0.177 0.000 1.090 23 S CA -0.213 57.886 58.200 -0.168 0.000 1.089 23 S CB 0.969 64.050 63.200 -0.198 0.000 0.997 23 S HN 0.624 nan 8.310 nan 0.000 0.470 24 I N 3.843 124.277 120.570 -0.226 0.000 2.328 24 I HA 0.327 4.498 4.170 0.003 0.000 0.287 24 I C -0.973 175.026 176.117 -0.197 0.000 1.012 24 I CA -0.298 60.934 61.300 -0.113 0.000 1.195 24 I CB 0.413 38.381 38.000 -0.054 0.000 1.350 24 I HN 0.528 nan 8.210 nan 0.000 0.464 25 Y N 6.232 126.543 120.300 0.018 0.000 2.327 25 Y HA 0.510 5.061 4.550 0.003 0.000 0.336 25 Y C 0.250 176.165 175.900 0.024 0.000 1.035 25 Y CA -0.485 57.627 58.100 0.019 0.000 1.165 25 Y CB 0.764 39.235 38.460 0.017 0.000 1.181 25 Y HN 0.339 nan 8.280 nan 0.000 0.494 26 L N 3.010 124.323 121.223 0.150 0.000 2.439 26 L HA 0.233 4.574 4.340 0.003 0.000 0.259 26 L C 1.445 178.383 176.870 0.114 0.000 1.129 26 L CA -0.742 54.165 54.840 0.111 0.000 0.803 26 L CB 0.819 42.925 42.059 0.079 0.000 1.161 26 L HN 0.624 nan 8.230 nan 0.000 0.462 27 V N -1.435 118.537 119.914 0.096 0.000 2.759 27 V HA -0.182 3.940 4.120 0.003 0.000 0.256 27 V C 1.458 177.592 176.094 0.067 0.000 1.080 27 V CA 1.710 64.058 62.300 0.079 0.000 1.101 27 V CB -1.167 30.701 31.823 0.077 0.000 0.698 27 V HN 1.026 nan 8.190 nan 0.000 0.477 28 N N 0.842 119.584 118.700 0.069 0.000 2.398 28 N HA 0.321 5.063 4.740 0.003 0.000 0.188 28 N C 1.402 176.949 175.510 0.061 0.000 1.122 28 N CA 0.854 53.937 53.050 0.056 0.000 0.866 28 N CB 0.503 39.020 38.487 0.051 0.000 0.970 28 N HN 0.769 nan 8.380 nan 0.000 0.462 29 G N -0.482 108.367 108.800 0.083 0.000 2.234 29 G HA2 -0.228 3.734 3.960 0.003 0.000 0.235 29 G HA3 -0.228 3.734 3.960 0.003 0.000 0.235 29 G C -0.134 174.840 174.900 0.124 0.000 0.997 29 G CA 0.014 45.175 45.100 0.101 0.000 0.623 29 G HN 0.248 nan 8.290 nan 0.000 0.514 30 I N 1.634 122.256 120.570 0.086 0.000 2.710 30 I HA 0.223 4.395 4.170 0.003 0.000 0.286 30 I C 0.790 176.923 176.117 0.026 0.000 1.181 30 I CA 0.272 61.605 61.300 0.054 0.000 1.430 30 I CB 1.151 39.171 38.000 0.032 0.000 1.367 30 I HN 0.273 nan 8.210 nan 0.000 0.577 31 K N 7.321 127.697 120.400 -0.040 0.000 2.265 31 K HA 0.551 4.872 4.320 0.003 0.000 0.267 31 K C -1.269 175.216 176.600 -0.192 0.000 0.994 31 K CA -0.562 55.588 56.287 -0.228 0.000 0.860 31 K CB 0.901 33.244 32.500 -0.262 0.000 1.099 31 K HN 0.489 nan 8.250 nan 0.000 0.448 32 L N 3.515 124.607 121.223 -0.218 0.000 2.331 32 L HA 0.450 4.791 4.340 0.003 0.000 0.275 32 L C -0.177 176.596 176.870 -0.161 0.000 1.022 32 L CA -0.881 53.876 54.840 -0.138 0.000 0.812 32 L CB 1.862 43.867 42.059 -0.090 0.000 1.257 32 L HN 0.639 nan 8.230 nan 0.000 0.435 33 Q N 0.704 120.440 119.800 -0.106 0.000 2.397 33 Q HA 0.780 5.122 4.340 0.003 0.000 0.275 33 Q C -0.454 175.511 176.000 -0.059 0.000 1.090 33 Q CA -0.631 55.118 55.803 -0.090 0.000 0.809 33 Q CB 3.122 31.813 28.738 -0.079 0.000 1.362 33 Q HN 0.868 nan 8.270 nan 0.000 0.431 34 G N 0.959 109.728 108.800 -0.050 0.000 2.352 34 G HA2 0.062 4.023 3.960 0.003 0.000 0.283 34 G HA3 0.062 4.023 3.960 0.003 0.000 0.283 34 G C -1.856 173.024 174.900 -0.033 0.000 1.308 34 G CA -0.838 44.240 45.100 -0.036 0.000 0.892 34 G HN 0.423 nan 8.290 nan 0.000 0.504 35 Q N -0.711 119.074 119.800 -0.026 0.000 2.345 35 Q HA 0.641 4.982 4.340 0.003 0.000 0.268 35 Q C -0.642 175.349 176.000 -0.015 0.000 1.054 35 Q CA -0.845 54.943 55.803 -0.024 0.000 0.835 35 Q CB 2.714 31.440 28.738 -0.020 0.000 1.339 35 Q HN 0.450 nan 8.270 nan 0.000 0.447 36 I N 1.994 122.556 120.570 -0.013 0.000 2.436 36 I HA -0.078 4.094 4.170 0.003 0.000 0.289 36 I C 1.396 177.535 176.117 0.037 0.000 1.083 36 I CA 0.538 61.847 61.300 0.014 0.000 1.372 36 I CB 0.464 38.472 38.000 0.013 0.000 1.408 36 I HN 0.780 nan 8.210 nan 0.000 0.516 37 E N 4.492 124.713 120.200 0.035 0.000 2.086 37 E HA -0.033 4.319 4.350 0.003 0.000 0.190 37 E C 0.207 176.833 176.600 0.043 0.000 0.975 37 E CA 0.813 57.228 56.400 0.026 0.000 0.813 37 E CB 0.441 30.145 29.700 0.007 0.000 0.768 37 E HN 0.772 nan 8.360 nan 0.000 0.457 38 S N -1.659 114.087 115.700 0.077 0.000 2.643 38 S HA 0.515 4.987 4.470 0.003 0.000 0.266 38 S C -1.015 173.689 174.600 0.174 0.000 1.130 38 S CA -0.773 57.467 58.200 0.065 0.000 0.817 38 S CB 1.129 64.301 63.200 -0.046 0.000 1.107 38 S HN 0.310 nan 8.310 nan 0.000 0.471 39 F N -0.960 118.968 119.950 -0.036 0.000 2.741 39 F HA 0.875 5.406 4.527 0.006 0.000 0.311 39 F C -1.474 174.303 175.800 -0.039 0.000 1.149 39 F CA -0.656 57.321 58.000 -0.040 0.000 0.930 39 F CB 0.466 39.446 39.000 -0.033 0.000 1.312 39 F HN 0.860 nan 8.300 nan 0.000 0.450 40 D N -0.597 119.846 120.400 0.073 0.000 2.989 40 D HA 0.209 4.850 4.640 0.003 0.000 0.284 40 D C 0.502 176.836 176.300 0.056 0.000 1.212 40 D CA -0.252 53.729 54.000 -0.031 0.000 1.055 40 D CB 0.398 41.167 40.800 -0.052 0.000 1.351 40 D HN 0.709 nan 8.370 nan 0.000 0.611 41 Q N -1.424 118.312 119.800 -0.107 0.000 2.124 41 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 41 Q C 0.781 176.491 176.000 -0.484 0.000 0.977 41 Q CA 1.622 57.208 55.803 -0.363 0.000 0.850 41 Q CB -0.096 28.236 28.738 -0.677 0.000 0.901 41 Q HN 0.490 nan 8.270 nan 0.000 0.429 42 F N -1.365 118.641 119.950 0.093 0.000 2.727 42 F HA 0.176 4.703 4.527 -0.001 0.000 0.302 42 F C 0.491 176.308 175.800 0.030 0.000 1.107 42 F CA -0.375 57.685 58.000 0.100 0.000 1.277 42 F CB 0.842 39.936 39.000 0.157 0.000 1.079 42 F HN -0.101 nan 8.300 nan 0.000 0.594 43 V N -1.461 118.523 119.914 0.117 0.000 3.102 43 V HA 0.682 4.804 4.120 0.003 0.000 0.312 43 V C -0.741 175.368 176.094 0.026 0.000 1.135 43 V CA -1.293 60.980 62.300 -0.046 0.000 1.022 43 V CB 2.880 34.558 31.823 -0.241 0.000 1.056 43 V HN -0.023 nan 8.190 nan 0.000 0.436 44 I N 2.383 122.942 120.570 -0.018 0.000 2.533 44 I HA 0.444 4.616 4.170 0.003 0.000 0.290 44 I C -1.279 174.835 176.117 -0.005 0.000 1.056 44 I CA -0.710 60.617 61.300 0.045 0.000 1.057 44 I CB 2.023 40.036 38.000 0.022 0.000 1.240 44 I HN 0.598 nan 8.210 nan 0.000 0.423 45 L N 7.456 128.692 121.223 0.022 0.000 2.257 45 L HA 0.493 4.834 4.340 0.003 0.000 0.290 45 L C -1.046 175.825 176.870 0.002 0.000 1.044 45 L CA -0.178 54.658 54.840 -0.007 0.000 0.810 45 L CB 1.024 43.079 42.059 -0.008 0.000 1.193 45 L HN 0.466 nan 8.230 nan 0.000 0.425 46 L N 5.922 127.136 121.223 -0.014 0.000 2.322 46 L HA 0.712 5.054 4.340 0.003 0.000 0.279 46 L C -0.755 176.105 176.870 -0.016 0.000 1.036 46 L CA -0.088 54.742 54.840 -0.016 0.000 0.807 46 L CB 1.219 43.262 42.059 -0.026 0.000 1.226 46 L HN 0.801 nan 8.230 nan 0.000 0.433 47 K N 3.243 123.634 120.400 -0.015 0.000 2.527 47 K HA 0.659 4.980 4.320 0.003 0.000 0.260 47 K C -0.664 175.926 176.600 -0.016 0.000 0.937 47 K CA -0.714 55.565 56.287 -0.014 0.000 0.826 47 K CB 1.914 34.407 32.500 -0.011 0.000 1.359 47 K HN 0.604 nan 8.250 nan 0.000 0.434 48 N N -0.464 118.227 118.700 -0.015 0.000 2.545 48 N HA -0.211 4.530 4.740 0.003 0.000 0.332 48 N C 0.518 176.020 175.510 -0.013 0.000 1.143 48 N CA 0.730 53.771 53.050 -0.014 0.000 2.385 48 N CB -0.433 38.044 38.487 -0.017 0.000 1.578 48 N HN 0.683 nan 8.380 nan 0.000 1.548 49 T N 1.180 115.724 114.554 -0.015 0.000 2.896 49 T HA 0.272 4.624 4.350 0.003 0.000 0.263 49 T C 0.229 174.921 174.700 -0.012 0.000 1.050 49 T CA 1.084 63.176 62.100 -0.013 0.000 1.140 49 T CB 0.106 68.965 68.868 -0.015 0.000 0.877 49 T HN 0.101 nan 8.240 nan 0.000 0.457 50 V N 1.469 121.374 119.914 -0.014 0.000 2.569 50 V HA 0.505 4.627 4.120 0.003 0.000 0.301 50 V C -0.518 175.568 176.094 -0.014 0.000 1.044 50 V CA -1.081 61.212 62.300 -0.013 0.000 0.874 50 V CB 1.666 33.482 31.823 -0.013 0.000 1.002 50 V HN 0.268 nan 8.190 nan 0.000 0.424 51 S N 5.149 120.842 115.700 -0.012 0.000 2.489 51 S HA 0.693 5.165 4.470 0.003 0.000 0.277 51 S C -0.533 174.059 174.600 -0.014 0.000 1.230 51 S CA -0.394 57.798 58.200 -0.013 0.000 1.053 51 S CB 0.460 63.653 63.200 -0.011 0.000 0.955 51 S HN 0.878 nan 8.310 nan 0.000 0.488 52 Q N 3.655 123.444 119.800 -0.019 0.000 2.472 52 Q HA 0.425 4.767 4.340 0.003 0.000 0.281 52 Q C -1.425 174.552 176.000 -0.038 0.000 0.997 52 Q CA -0.920 54.870 55.803 -0.022 0.000 0.828 52 Q CB 1.358 30.087 28.738 -0.015 0.000 1.443 52 Q HN 0.655 nan 8.270 nan 0.000 0.390 53 M N 2.713 122.280 119.600 -0.056 0.000 2.113 53 M HA 0.442 4.923 4.480 0.003 0.000 0.352 53 M C -1.635 174.579 176.300 -0.144 0.000 1.170 53 M CA -0.701 54.530 55.300 -0.114 0.000 1.053 53 M CB 1.263 33.770 32.600 -0.155 0.000 1.601 53 M HN 0.602 nan 8.290 nan 0.000 0.459 54 V N 5.884 125.711 119.914 -0.145 0.000 2.398 54 V HA 0.306 4.427 4.120 0.003 0.000 0.286 54 V C -0.907 175.068 176.094 -0.198 0.000 1.026 54 V CA -0.678 61.556 62.300 -0.109 0.000 0.868 54 V CB 1.123 32.919 31.823 -0.045 0.000 0.982 54 V HN 0.668 nan 8.190 nan 0.000 0.443 55 Y N 3.411 123.629 120.300 -0.138 0.000 2.402 55 Y HA 0.185 4.736 4.550 0.002 0.000 0.333 55 Y C 1.570 177.304 175.900 -0.277 0.000 1.076 55 Y CA -0.037 57.879 58.100 -0.308 0.000 1.299 55 Y CB 0.925 38.943 38.460 -0.738 0.000 1.197 55 Y HN 0.594 nan 8.280 nan 0.000 0.517 56 K N 1.512 121.907 120.400 -0.008 0.000 2.152 56 K HA -0.222 4.100 4.320 0.003 0.000 0.206 56 K C 1.815 178.473 176.600 0.097 0.000 1.048 56 K CA 1.658 57.977 56.287 0.055 0.000 0.933 56 K CB -0.211 32.354 32.500 0.108 0.000 0.721 56 K HN 0.853 nan 8.250 nan 0.000 0.447 57 H N -1.241 117.955 119.070 0.210 0.000 2.518 57 H HA 0.041 4.598 4.556 0.002 0.000 0.289 57 H C 1.334 176.725 175.328 0.105 0.000 1.051 57 H CA 0.880 57.012 56.048 0.140 0.000 1.280 57 H CB 0.055 29.882 29.762 0.108 0.000 1.380 57 H HN 0.147 nan 8.280 nan 0.000 0.566 58 A N 1.492 124.435 122.820 0.205 0.000 2.348 58 A HA 0.253 4.574 4.320 0.003 0.000 0.224 58 A C 0.638 178.296 177.584 0.123 0.000 1.227 58 A CA -0.347 51.812 52.037 0.203 0.000 0.885 58 A CB 0.280 19.388 19.000 0.181 0.000 0.933 58 A HN 0.170 nan 8.150 nan 0.000 0.506 59 I N 1.126 121.757 120.570 0.102 0.000 2.396 59 I HA 0.192 4.364 4.170 0.003 0.000 0.292 59 I C 1.440 177.612 176.117 0.091 0.000 0.999 59 I CA 0.260 61.612 61.300 0.088 0.000 1.310 59 I CB 1.305 39.345 38.000 0.066 0.000 1.404 59 I HN 0.304 nan 8.210 nan 0.000 0.496 60 S N 3.625 119.385 115.700 0.100 0.000 2.444 60 S HA 0.125 4.597 4.470 0.003 0.000 0.223 60 S C 0.749 175.393 174.600 0.073 0.000 1.054 60 S CA 0.361 58.609 58.200 0.080 0.000 0.947 60 S CB 0.199 63.446 63.200 0.077 0.000 0.850 60 S HN 0.762 nan 8.310 nan 0.000 0.527 61 T N -0.857 113.770 114.554 0.121 0.000 2.883 61 T HA 0.725 5.077 4.350 0.003 0.000 0.301 61 T C -1.347 173.461 174.700 0.180 0.000 1.158 61 T CA -0.787 61.384 62.100 0.118 0.000 1.007 61 T CB 1.881 70.797 68.868 0.080 0.000 1.186 61 T HN 0.126 nan 8.240 nan 0.000 0.499 62 V N 1.944 121.945 119.914 0.145 0.000 2.407 62 V HA 0.591 4.713 4.120 0.003 0.000 0.291 62 V C -0.627 175.581 176.094 0.191 0.000 1.018 62 V CA -0.711 61.685 62.300 0.159 0.000 0.842 62 V CB 1.575 33.489 31.823 0.152 0.000 0.996 62 V HN 0.900 nan 8.190 nan 0.000 0.426 63 V N 7.398 127.430 119.914 0.196 0.000 2.350 63 V HA 0.410 4.531 4.120 0.003 0.000 0.285 63 V C -2.404 173.762 176.094 0.120 0.000 1.014 63 V CA -1.912 60.498 62.300 0.182 0.000 0.831 63 V CB 1.742 33.716 31.823 0.252 0.000 1.000 63 V HN 0.687 nan 8.190 nan 0.000 0.433 64 P HA 0.174 nan 4.420 nan 0.000 0.274 64 P C 0.864 178.186 177.300 0.036 0.000 1.237 64 P CA -0.232 62.888 63.100 0.035 0.000 0.793 64 P CB 0.720 32.423 31.700 0.006 0.000 0.977 65 S N 1.167 116.875 115.700 0.013 0.000 2.522 65 S HA -0.015 4.457 4.470 0.003 0.000 0.227 65 S C 0.634 175.242 174.600 0.013 0.000 0.986 65 S CA 0.175 58.384 58.200 0.015 0.000 0.929 65 S CB -0.521 62.680 63.200 0.002 0.000 0.769 65 S HN 0.598 nan 8.310 nan 0.000 0.529 66 R N -0.524 119.981 120.500 0.008 0.000 2.734 66 R HA 0.656 4.998 4.340 0.003 0.000 0.271 66 R C -3.696 172.611 176.300 0.011 0.000 1.021 66 R CA -1.987 54.117 56.100 0.008 0.000 0.893 66 R CB -0.254 30.045 30.300 -0.001 0.000 1.244 66 R HN -0.098 nan 8.270 nan 0.000 0.464 67 P HA 0.121 nan 4.420 nan 0.000 0.269 67 P C -0.858 176.448 177.300 0.010 0.000 1.209 67 P CA -0.487 62.627 63.100 0.023 0.000 0.776 67 P CB 0.954 32.667 31.700 0.022 0.000 0.876 68 V N -0.207 119.717 119.914 0.017 0.000 3.078 68 V HA 0.552 4.674 4.120 0.003 0.000 0.311 68 V C -0.155 175.949 176.094 0.017 0.000 1.138 68 V CA -1.467 60.827 62.300 -0.010 0.000 1.007 68 V CB 1.977 33.751 31.823 -0.081 0.000 1.045 68 V HN 0.409 nan 8.190 nan 0.000 0.432 69 R N 1.606 122.107 120.500 0.003 0.000 2.502 69 R HA 0.368 4.709 4.340 0.003 0.000 0.292 69 R C -0.932 175.400 176.300 0.054 0.000 0.998 69 R CA -0.101 56.012 56.100 0.022 0.000 1.056 69 R CB 0.056 30.362 30.300 0.009 0.000 0.939 69 R HN 0.785 nan 8.270 nan 0.000 0.411 70 L N 6.622 127.891 121.223 0.076 0.000 2.343 70 L HA 0.495 4.837 4.340 0.003 0.000 0.275 70 L C -1.265 175.654 176.870 0.082 0.000 1.056 70 L CA -2.059 52.853 54.840 0.120 0.000 0.804 70 L CB 1.236 43.353 42.059 0.096 0.000 1.203 70 L HN 0.705 nan 8.230 nan 0.000 0.440 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.135 63.100 0.058 0.000 0.800 71 P CB 0.000 31.740 31.700 0.067 0.000 0.726