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_D 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 0.000 174.609 174.600 0.015 0.000 1.055 6 S CA 0.000 58.207 58.200 0.012 0.000 1.107 6 S CB 0.000 63.212 63.200 0.020 0.000 0.593 7 L N 4.095 125.320 121.223 0.003 0.000 2.500 7 L HA 0.467 4.808 4.340 0.001 0.000 0.219 7 L C 2.259 179.136 176.870 0.012 0.000 1.057 7 L CA 1.429 56.269 54.840 0.001 0.000 0.854 7 L CB -0.541 41.498 42.059 -0.034 0.000 1.078 7 L HN 0.903 nan 8.230 nan 0.000 0.480 8 Q N -0.249 119.545 119.800 -0.010 0.000 2.050 8 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 8 Q C 1.361 177.356 176.000 -0.007 0.000 0.980 8 Q CA 2.227 58.020 55.803 -0.017 0.000 0.840 8 Q CB 0.014 28.727 28.738 -0.040 0.000 0.898 8 Q HN 0.506 nan 8.270 nan 0.000 0.424 9 D N 0.680 121.095 120.400 0.026 0.000 2.078 9 D HA -0.133 4.508 4.640 0.001 0.000 0.193 9 D C -0.832 175.532 176.300 0.107 0.000 0.990 9 D CA 1.639 55.696 54.000 0.094 0.000 0.827 9 D CB -1.573 39.327 40.800 0.167 0.000 0.975 9 D HN 0.404 nan 8.370 nan 0.000 0.451 10 P HA -0.179 nan 4.420 nan 0.000 0.218 10 P C 1.562 178.909 177.300 0.079 0.000 1.149 10 P CA 1.096 64.252 63.100 0.093 0.000 0.817 10 P CB -0.115 31.632 31.700 0.077 0.000 0.785 11 Y N 1.145 121.416 120.300 -0.049 0.000 2.133 11 Y HA -0.143 4.408 4.550 0.002 0.000 0.287 11 Y C 2.491 178.319 175.900 -0.120 0.000 1.134 11 Y CA 1.490 59.547 58.100 -0.071 0.000 1.133 11 Y CB -1.113 37.299 38.460 -0.080 0.000 0.987 11 Y HN -0.269 nan 8.280 nan 0.000 0.502 12 L N 0.069 121.193 121.223 -0.166 0.000 2.083 12 L HA -0.243 4.098 4.340 0.001 0.000 0.209 12 L C 2.186 178.901 176.870 -0.259 0.000 1.083 12 L CA 1.713 56.281 54.840 -0.453 0.000 0.752 12 L CB -0.662 40.734 42.059 -1.106 0.000 0.899 12 L HN 0.268 nan 8.230 nan 0.000 0.433 13 N N -0.623 118.075 118.700 -0.003 0.000 2.244 13 N HA -0.146 4.594 4.740 0.001 0.000 0.183 13 N C 1.677 177.217 175.510 0.051 0.000 1.016 13 N CA 1.516 54.700 53.050 0.223 0.000 0.866 13 N CB 0.057 38.698 38.487 0.256 0.000 0.980 13 N HN 0.131 nan 8.380 nan 0.000 0.430 14 T N 0.478 115.000 114.554 -0.053 0.000 2.777 14 T HA -0.003 4.348 4.350 0.001 0.000 0.266 14 T C 1.836 176.460 174.700 -0.127 0.000 1.040 14 T CA 0.714 62.760 62.100 -0.091 0.000 1.141 14 T CB -0.178 68.609 68.868 -0.135 0.000 0.868 14 T HN 0.169 nan 8.240 nan 0.000 0.444 15 L N 0.543 121.636 121.223 -0.218 0.000 2.083 15 L HA -0.074 4.266 4.340 0.001 0.000 0.209 15 L C 2.852 179.673 176.870 -0.081 0.000 1.083 15 L CA 1.316 56.040 54.840 -0.194 0.000 0.752 15 L CB -0.501 41.394 42.059 -0.273 0.000 0.899 15 L HN 0.184 nan 8.230 nan 0.000 0.433 16 R N 0.850 121.338 120.500 -0.021 0.000 2.061 16 R HA -0.164 4.177 4.340 0.001 0.000 0.230 16 R C 2.346 178.658 176.300 0.020 0.000 1.140 16 R CA 1.507 57.634 56.100 0.046 0.000 0.940 16 R CB -0.040 30.361 30.300 0.168 0.000 0.839 16 R HN 0.216 nan 8.270 nan 0.000 0.429 17 K N 0.041 120.452 120.400 0.018 0.000 2.063 17 K HA -0.119 4.202 4.320 0.001 0.000 0.208 17 K C 1.736 178.330 176.600 -0.010 0.000 1.048 17 K CA 1.336 57.626 56.287 0.004 0.000 0.928 17 K CB 0.037 32.540 32.500 0.006 0.000 0.713 17 K HN 0.216 nan 8.250 nan 0.000 0.442 18 E N 0.541 120.727 120.200 -0.024 0.000 2.489 18 E HA 0.003 4.354 4.350 0.001 0.000 0.193 18 E C -0.260 176.324 176.600 -0.027 0.000 1.057 18 E CA 0.082 56.465 56.400 -0.028 0.000 0.866 18 E CB 0.137 29.813 29.700 -0.040 0.000 0.916 18 E HN 0.191 nan 8.360 nan 0.000 0.500 19 R N -0.075 120.411 120.500 -0.024 0.000 3.416 19 R HA -0.147 4.194 4.340 0.001 0.000 0.263 19 R C -0.304 175.980 176.300 -0.027 0.000 1.053 19 R CA 0.220 56.308 56.100 -0.021 0.000 0.705 19 R CB -2.408 27.884 30.300 -0.014 0.000 1.124 19 R HN -0.068 nan 8.270 nan 0.000 0.444 20 V N 1.186 121.075 119.914 -0.042 0.000 2.572 20 V HA 0.117 4.238 4.120 0.001 0.000 0.291 20 V C -1.476 174.596 176.094 -0.036 0.000 1.039 20 V CA -1.166 61.108 62.300 -0.044 0.000 1.055 20 V CB 0.870 32.651 31.823 -0.069 0.000 0.969 20 V HN 0.038 nan 8.190 nan 0.000 0.482 21 P HA 0.273 nan 4.420 nan 0.000 0.271 21 P C -0.667 176.623 177.300 -0.016 0.000 1.220 21 P CA 0.199 63.288 63.100 -0.019 0.000 0.768 21 P CB 0.806 32.498 31.700 -0.012 0.000 0.848 22 V N 0.239 120.142 119.914 -0.018 0.000 3.130 22 V HA 0.748 4.868 4.120 0.001 0.000 0.310 22 V C -0.676 175.406 176.094 -0.020 0.000 1.158 22 V CA -0.774 61.522 62.300 -0.007 0.000 1.029 22 V CB 2.396 34.213 31.823 -0.010 0.000 1.057 22 V HN 0.283 nan 8.190 nan 0.000 0.436 23 S N 2.385 118.083 115.700 -0.004 0.000 2.473 23 S HA 0.760 5.231 4.470 0.001 0.000 0.307 23 S C -0.547 174.007 174.600 -0.076 0.000 1.094 23 S CA -0.440 57.702 58.200 -0.096 0.000 1.070 23 S CB 1.090 64.232 63.200 -0.095 0.000 1.019 23 S HN 0.683 nan 8.310 nan 0.000 0.480 24 I N 3.616 124.085 120.570 -0.168 0.000 2.382 24 I HA 0.316 4.487 4.170 0.001 0.000 0.285 24 I C -1.320 174.707 176.117 -0.150 0.000 1.007 24 I CA -0.610 60.653 61.300 -0.062 0.000 1.142 24 I CB 0.948 38.928 38.000 -0.033 0.000 1.289 24 I HN 0.576 nan 8.210 nan 0.000 0.453 25 Y N 6.232 126.541 120.300 0.015 0.000 2.327 25 Y HA 0.435 4.986 4.550 0.001 0.000 0.336 25 Y C 0.390 176.302 175.900 0.020 0.000 1.035 25 Y CA -0.411 57.699 58.100 0.016 0.000 1.165 25 Y CB 0.950 39.419 38.460 0.014 0.000 1.181 25 Y HN 0.337 nan 8.280 nan 0.000 0.494 26 L N 3.009 124.313 121.223 0.135 0.000 2.454 26 L HA 0.214 4.555 4.340 0.001 0.000 0.256 26 L C 1.473 178.409 176.870 0.109 0.000 1.136 26 L CA -0.720 54.181 54.840 0.102 0.000 0.804 26 L CB 0.717 42.818 42.059 0.070 0.000 1.181 26 L HN 0.614 nan 8.230 nan 0.000 0.469 27 V N -1.471 118.498 119.914 0.092 0.000 2.867 27 V HA -0.182 3.939 4.120 0.001 0.000 0.260 27 V C 1.414 177.549 176.094 0.067 0.000 1.099 27 V CA 1.686 64.034 62.300 0.078 0.000 1.122 27 V CB -1.183 30.687 31.823 0.078 0.000 0.708 27 V HN 1.023 nan 8.190 nan 0.000 0.490 28 N N 0.772 119.513 118.700 0.069 0.000 2.322 28 N HA 0.314 5.055 4.740 0.001 0.000 0.194 28 N C 1.378 176.925 175.510 0.062 0.000 1.126 28 N CA 0.650 53.733 53.050 0.056 0.000 0.845 28 N CB 0.442 38.958 38.487 0.049 0.000 0.976 28 N HN 0.775 nan 8.380 nan 0.000 0.475 29 G N -0.351 108.499 108.800 0.085 0.000 2.217 29 G HA2 -0.236 3.725 3.960 0.001 0.000 0.246 29 G HA3 -0.236 3.725 3.960 0.001 0.000 0.246 29 G C -0.142 174.832 174.900 0.123 0.000 0.990 29 G CA 0.033 45.198 45.100 0.108 0.000 0.627 29 G HN 0.279 nan 8.290 nan 0.000 0.522 30 I N 1.435 122.052 120.570 0.080 0.000 2.710 30 I HA 0.205 4.376 4.170 0.001 0.000 0.286 30 I C 0.807 176.917 176.117 -0.011 0.000 1.181 30 I CA 0.298 61.621 61.300 0.038 0.000 1.430 30 I CB 1.154 39.166 38.000 0.020 0.000 1.367 30 I HN 0.219 nan 8.210 nan 0.000 0.577 31 K N 7.366 127.711 120.400 -0.091 0.000 2.265 31 K HA 0.558 4.879 4.320 0.001 0.000 0.267 31 K C -1.266 175.190 176.600 -0.239 0.000 0.994 31 K CA -0.564 55.527 56.287 -0.327 0.000 0.860 31 K CB 0.931 33.199 32.500 -0.386 0.000 1.099 31 K HN 0.488 nan 8.250 nan 0.000 0.448 32 L N 3.722 124.791 121.223 -0.256 0.000 2.334 32 L HA 0.443 4.784 4.340 0.001 0.000 0.276 32 L C -0.240 176.532 176.870 -0.163 0.000 1.014 32 L CA -0.908 53.841 54.840 -0.153 0.000 0.815 32 L CB 1.954 43.954 42.059 -0.097 0.000 1.268 32 L HN 0.626 nan 8.230 nan 0.000 0.428 33 Q N 0.856 120.592 119.800 -0.106 0.000 2.394 33 Q HA 0.783 5.123 4.340 0.001 0.000 0.273 33 Q C -0.240 175.728 176.000 -0.053 0.000 1.089 33 Q CA -0.553 55.199 55.803 -0.084 0.000 0.812 33 Q CB 3.138 31.833 28.738 -0.072 0.000 1.353 33 Q HN 0.876 nan 8.270 nan 0.000 0.438 34 G N 0.889 109.664 108.800 -0.042 0.000 2.534 34 G HA2 0.085 4.045 3.960 0.001 0.000 0.142 34 G HA3 0.085 4.045 3.960 0.001 0.000 0.142 34 G C -1.912 172.973 174.900 -0.025 0.000 1.178 34 G CA -0.342 44.740 45.100 -0.030 0.000 1.037 34 G HN 0.624 nan 8.290 nan 0.000 0.474 35 Q N -0.633 119.155 119.800 -0.020 0.000 2.418 35 Q HA 0.651 4.992 4.340 0.001 0.000 0.282 35 Q C -1.307 174.687 176.000 -0.009 0.000 1.044 35 Q CA -1.075 54.717 55.803 -0.018 0.000 0.813 35 Q CB 2.059 30.788 28.738 -0.016 0.000 1.428 35 Q HN 0.501 nan 8.270 nan 0.000 0.402 36 I N 2.597 123.163 120.570 -0.007 0.000 2.421 36 I HA 0.028 4.199 4.170 0.001 0.000 0.291 36 I C 1.059 177.204 176.117 0.048 0.000 1.089 36 I CA 0.476 61.789 61.300 0.022 0.000 1.354 36 I CB 0.531 38.539 38.000 0.013 0.000 1.413 36 I HN 0.997 nan 8.210 nan 0.000 0.513 37 E N 4.705 124.934 120.200 0.047 0.000 2.102 37 E HA -0.009 4.342 4.350 0.001 0.000 0.190 37 E C 0.567 177.199 176.600 0.053 0.000 0.971 37 E CA 0.393 56.814 56.400 0.035 0.000 0.821 37 E CB 0.573 30.281 29.700 0.013 0.000 0.777 37 E HN 0.611 nan 8.360 nan 0.000 0.460 38 S N -1.932 113.820 115.700 0.088 0.000 2.611 38 S HA 0.577 5.048 4.470 0.001 0.000 0.268 38 S C -1.939 172.773 174.600 0.187 0.000 1.156 38 S CA -0.561 57.675 58.200 0.061 0.000 0.817 38 S CB 0.633 63.809 63.200 -0.039 0.000 1.122 38 S HN 0.277 nan 8.310 nan 0.000 0.466 39 F N 0.498 120.429 119.950 -0.032 0.000 2.744 39 F HA 0.781 5.308 4.527 0.001 0.000 0.311 39 F C -1.187 174.594 175.800 -0.032 0.000 1.144 39 F CA -0.790 57.190 58.000 -0.034 0.000 0.938 39 F CB 0.404 39.387 39.000 -0.028 0.000 1.292 39 F HN 0.645 nan 8.300 nan 0.000 0.444 40 D N -0.363 120.109 120.400 0.119 0.000 2.904 40 D HA 0.211 4.852 4.640 0.001 0.000 0.290 40 D C 0.569 176.919 176.300 0.084 0.000 1.180 40 D CA -0.197 53.816 54.000 0.021 0.000 1.065 40 D CB 0.416 41.208 40.800 -0.014 0.000 1.386 40 D HN 0.742 nan 8.370 nan 0.000 0.599 41 Q N -1.386 118.371 119.800 -0.073 0.000 2.181 41 Q HA -0.085 4.256 4.340 0.001 0.000 0.205 41 Q C 0.680 176.402 176.000 -0.463 0.000 0.980 41 Q CA 1.657 57.264 55.803 -0.326 0.000 0.862 41 Q CB -0.110 28.271 28.738 -0.595 0.000 0.905 41 Q HN 0.489 nan 8.270 nan 0.000 0.429 42 F N -1.207 118.803 119.950 0.099 0.000 2.727 42 F HA 0.192 4.720 4.527 0.001 0.000 0.302 42 F C 0.470 176.298 175.800 0.046 0.000 1.107 42 F CA -0.330 57.735 58.000 0.110 0.000 1.277 42 F CB 0.916 40.016 39.000 0.167 0.000 1.079 42 F HN -0.061 nan 8.300 nan 0.000 0.594 43 V N -1.475 118.522 119.914 0.138 0.000 3.141 43 V HA 0.684 4.805 4.120 0.001 0.000 0.312 43 V C -0.722 175.394 176.094 0.036 0.000 1.157 43 V CA -1.285 60.999 62.300 -0.026 0.000 1.041 43 V CB 2.863 34.556 31.823 -0.216 0.000 1.071 43 V HN -0.027 nan 8.190 nan 0.000 0.441 44 I N 2.024 122.587 120.570 -0.011 0.000 2.533 44 I HA 0.451 4.621 4.170 0.001 0.000 0.290 44 I C -1.340 174.778 176.117 0.001 0.000 1.056 44 I CA -0.726 60.603 61.300 0.048 0.000 1.057 44 I CB 2.097 40.109 38.000 0.021 0.000 1.240 44 I HN 0.570 nan 8.210 nan 0.000 0.423 45 L N 7.117 128.358 121.223 0.031 0.000 2.255 45 L HA 0.462 4.803 4.340 0.001 0.000 0.289 45 L C -0.963 175.912 176.870 0.008 0.000 1.046 45 L CA -0.285 54.556 54.840 0.001 0.000 0.816 45 L CB 1.079 43.139 42.059 0.001 0.000 1.197 45 L HN 0.450 nan 8.230 nan 0.000 0.427 46 L N 5.506 126.723 121.223 -0.009 0.000 2.282 46 L HA 0.525 4.866 4.340 0.001 0.000 0.288 46 L C -0.517 176.345 176.870 -0.013 0.000 1.033 46 L CA -0.233 54.600 54.840 -0.011 0.000 0.807 46 L CB 0.982 43.029 42.059 -0.021 0.000 1.209 46 L HN 0.684 nan 8.230 nan 0.000 0.423 47 K N 4.409 124.803 120.400 -0.010 0.000 2.274 47 K HA 0.574 4.895 4.320 0.001 0.000 0.262 47 K C -0.709 175.882 176.600 -0.014 0.000 0.961 47 K CA -0.288 55.992 56.287 -0.011 0.000 0.833 47 K CB 1.062 33.557 32.500 -0.007 0.000 1.102 47 K HN 0.696 nan 8.250 nan 0.000 0.436 48 N N 0.550 119.241 118.700 -0.014 0.000 3.082 48 N HA 0.105 4.846 4.740 0.001 0.000 0.226 48 N C 0.423 175.926 175.510 -0.013 0.000 1.592 48 N CA 0.799 53.840 53.050 -0.015 0.000 1.064 48 N CB 0.162 38.637 38.487 -0.020 0.000 2.854 48 N HN 0.554 nan 8.380 nan 0.000 0.393 49 T N -1.122 113.424 114.554 -0.013 0.000 2.821 49 T HA 0.170 4.521 4.350 0.001 0.000 0.267 49 T C 0.728 175.423 174.700 -0.009 0.000 1.046 49 T CA 0.934 63.028 62.100 -0.010 0.000 1.139 49 T CB -0.141 68.721 68.868 -0.010 0.000 0.871 49 T HN 0.093 nan 8.240 nan 0.000 0.454 50 V N 1.191 121.099 119.914 -0.010 0.000 2.623 50 V HA 0.558 4.679 4.120 0.001 0.000 0.304 50 V C -0.157 175.930 176.094 -0.010 0.000 1.054 50 V CA -1.136 61.159 62.300 -0.009 0.000 0.882 50 V CB 1.870 33.689 31.823 -0.007 0.000 1.002 50 V HN 0.426 nan 8.190 nan 0.000 0.424 51 S N 4.188 119.882 115.700 -0.010 0.000 2.580 51 S HA 0.628 5.099 4.470 0.001 0.000 0.274 51 S C -0.500 174.092 174.600 -0.013 0.000 1.329 51 S CA -0.288 57.905 58.200 -0.012 0.000 1.036 51 S CB 0.660 63.853 63.200 -0.011 0.000 0.919 51 S HN 0.902 nan 8.310 nan 0.000 0.515 52 Q N 3.081 122.871 119.800 -0.017 0.000 2.472 52 Q HA 0.424 4.765 4.340 0.001 0.000 0.281 52 Q C -1.428 174.550 176.000 -0.037 0.000 0.997 52 Q CA -0.867 54.923 55.803 -0.021 0.000 0.828 52 Q CB 1.277 30.006 28.738 -0.015 0.000 1.443 52 Q HN 0.687 nan 8.270 nan 0.000 0.390 53 M N 2.818 122.385 119.600 -0.056 0.000 2.108 53 M HA 0.433 4.913 4.480 0.001 0.000 0.354 53 M C -1.616 174.599 176.300 -0.141 0.000 1.229 53 M CA -0.651 54.582 55.300 -0.112 0.000 1.081 53 M CB 1.196 33.704 32.600 -0.153 0.000 1.606 53 M HN 0.598 nan 8.290 nan 0.000 0.467 54 V N 5.994 125.822 119.914 -0.144 0.000 2.417 54 V HA 0.306 4.427 4.120 0.001 0.000 0.291 54 V C -0.924 175.053 176.094 -0.196 0.000 1.024 54 V CA -0.686 61.547 62.300 -0.111 0.000 0.861 54 V CB 1.181 32.977 31.823 -0.046 0.000 0.985 54 V HN 0.667 nan 8.190 nan 0.000 0.436 55 Y N 3.407 123.624 120.300 -0.139 0.000 2.402 55 Y HA 0.178 4.729 4.550 0.001 0.000 0.333 55 Y C 1.577 177.301 175.900 -0.294 0.000 1.076 55 Y CA -0.022 57.897 58.100 -0.302 0.000 1.299 55 Y CB 0.893 38.919 38.460 -0.722 0.000 1.197 55 Y HN 0.591 nan 8.280 nan 0.000 0.517 56 K N 1.513 121.908 120.400 -0.008 0.000 2.152 56 K HA -0.221 4.100 4.320 0.001 0.000 0.206 56 K C 1.836 178.479 176.600 0.071 0.000 1.048 56 K CA 1.655 57.969 56.287 0.044 0.000 0.933 56 K CB -0.203 32.360 32.500 0.105 0.000 0.721 56 K HN 0.847 nan 8.250 nan 0.000 0.447 57 H N -1.212 117.982 119.070 0.207 0.000 2.518 57 H HA 0.041 4.598 4.556 0.001 0.000 0.289 57 H C 1.386 176.775 175.328 0.102 0.000 1.051 57 H CA 0.963 57.091 56.048 0.134 0.000 1.280 57 H CB 0.038 29.860 29.762 0.101 0.000 1.380 57 H HN 0.141 nan 8.280 nan 0.000 0.566 58 A N 1.547 124.442 122.820 0.125 0.000 2.308 58 A HA 0.249 4.570 4.320 0.001 0.000 0.217 58 A C 0.684 178.329 177.584 0.100 0.000 1.216 58 A CA -0.299 51.834 52.037 0.160 0.000 0.864 58 A CB 0.204 19.285 19.000 0.134 0.000 0.902 58 A HN 0.174 nan 8.150 nan 0.000 0.499 59 I N 0.894 121.513 120.570 0.082 0.000 2.385 59 I HA 0.206 4.377 4.170 0.001 0.000 0.294 59 I C 1.400 177.566 176.117 0.081 0.000 0.988 59 I CA 0.246 61.591 61.300 0.075 0.000 1.265 59 I CB 1.412 39.444 38.000 0.054 0.000 1.388 59 I HN 0.294 nan 8.210 nan 0.000 0.480 60 S N 3.422 119.177 115.700 0.091 0.000 2.510 60 S HA 0.132 4.603 4.470 0.001 0.000 0.230 60 S C 0.715 175.351 174.600 0.061 0.000 1.066 60 S CA 0.334 58.577 58.200 0.072 0.000 0.941 60 S CB 0.291 63.534 63.200 0.071 0.000 0.829 60 S HN 0.756 nan 8.310 nan 0.000 0.530 61 T N -0.579 114.038 114.554 0.105 0.000 2.916 61 T HA 0.719 5.070 4.350 0.001 0.000 0.305 61 T C -1.326 173.473 174.700 0.165 0.000 1.119 61 T CA -0.754 61.404 62.100 0.096 0.000 1.008 61 T CB 1.883 70.775 68.868 0.041 0.000 1.129 61 T HN 0.114 nan 8.240 nan 0.000 0.480 62 V N 2.420 122.410 119.914 0.128 0.000 2.409 62 V HA 0.620 4.741 4.120 0.001 0.000 0.291 62 V C -0.574 175.629 176.094 0.182 0.000 1.020 62 V CA -0.693 61.700 62.300 0.155 0.000 0.848 62 V CB 1.559 33.474 31.823 0.153 0.000 0.990 62 V HN 0.904 nan 8.190 nan 0.000 0.430 63 V N 7.602 127.632 119.914 0.193 0.000 2.376 63 V HA 0.422 4.542 4.120 0.001 0.000 0.287 63 V C -2.154 174.016 176.094 0.127 0.000 1.015 63 V CA -1.636 60.769 62.300 0.175 0.000 0.834 63 V CB 1.956 33.912 31.823 0.222 0.000 1.001 63 V HN 0.702 nan 8.190 nan 0.000 0.428 64 P HA 0.148 nan 4.420 nan 0.000 0.274 64 P C 0.799 178.127 177.300 0.046 0.000 1.237 64 P CA -0.186 62.942 63.100 0.048 0.000 0.793 64 P CB 1.216 32.928 31.700 0.020 0.000 0.977 65 S N 1.189 116.903 115.700 0.024 0.000 2.522 65 S HA -0.034 4.437 4.470 0.001 0.000 0.227 65 S C 0.859 175.471 174.600 0.019 0.000 0.986 65 S CA -0.017 58.197 58.200 0.023 0.000 0.929 65 S CB -0.449 62.757 63.200 0.011 0.000 0.769 65 S HN 0.684 nan 8.310 nan 0.000 0.529 66 R N -0.609 119.901 120.500 0.015 0.000 2.734 66 R HA 0.669 5.010 4.340 0.001 0.000 0.271 66 R C -3.668 172.642 176.300 0.016 0.000 1.021 66 R CA -2.079 54.029 56.100 0.013 0.000 0.893 66 R CB -0.281 30.022 30.300 0.004 0.000 1.244 66 R HN -0.087 nan 8.270 nan 0.000 0.464 67 P HA 0.095 nan 4.420 nan 0.000 0.269 67 P C -0.759 176.549 177.300 0.014 0.000 1.209 67 P CA -0.477 62.638 63.100 0.026 0.000 0.776 67 P CB 0.938 32.651 31.700 0.022 0.000 0.876 68 V N 0.078 120.005 119.914 0.021 0.000 3.102 68 V HA 0.582 4.703 4.120 0.001 0.000 0.312 68 V C -0.136 175.969 176.094 0.018 0.000 1.135 68 V CA -1.508 60.788 62.300 -0.007 0.000 1.022 68 V CB 1.959 33.738 31.823 -0.073 0.000 1.056 68 V HN 0.401 nan 8.190 nan 0.000 0.436 69 R N 1.350 121.851 120.500 0.003 0.000 2.489 69 R HA 0.471 4.812 4.340 0.001 0.000 0.287 69 R C -0.927 175.405 176.300 0.054 0.000 1.053 69 R CA -0.216 55.898 56.100 0.022 0.000 1.036 69 R CB 0.215 30.520 30.300 0.008 0.000 0.966 69 R HN 0.799 nan 8.270 nan 0.000 0.432 70 L N 5.930 127.200 121.223 0.078 0.000 2.344 70 L HA 0.482 4.823 4.340 0.001 0.000 0.272 70 L C -1.542 175.380 176.870 0.088 0.000 1.035 70 L CA -2.278 52.636 54.840 0.124 0.000 0.807 70 L CB 1.264 43.384 42.059 0.100 0.000 1.237 70 L HN 0.663 nan 8.230 nan 0.000 0.442 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.140 63.100 0.066 0.000 0.800 71 P CB 0.000 31.745 31.700 0.075 0.000 0.726