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_C DATA FIRST_RESID 5 DATA SEQUENCE HSLQDPYLNT LRKERVPVSI YLVNGIKLQG QIESFDQFVI LLKNTVSQMV DATA SEQUENCE YKHAISTVVP SRPVR 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 29.763 29.762 0.001 0.000 1.292 6 S N 0.316 116.266 115.700 0.415 0.000 2.440 6 S HA -0.177 4.296 4.470 0.005 0.000 0.240 6 S C 1.563 176.260 174.600 0.162 0.000 1.014 6 S CA 2.045 60.392 58.200 0.245 0.000 0.980 6 S CB -0.067 63.297 63.200 0.273 0.000 0.775 6 S HN 0.358 nan 8.310 nan 0.000 0.499 7 L N 0.416 121.724 121.223 0.141 0.000 2.515 7 L HA 0.360 4.703 4.340 0.005 0.000 0.202 7 L C 2.511 179.417 176.870 0.060 0.000 1.056 7 L CA 1.141 56.018 54.840 0.061 0.000 0.847 7 L CB -1.069 40.980 42.059 -0.017 0.000 1.131 7 L HN 0.315 nan 8.230 nan 0.000 0.484 8 Q N -0.145 119.680 119.800 0.042 0.000 2.077 8 Q HA -0.247 4.096 4.340 0.005 0.000 0.206 8 Q C 1.507 177.537 176.000 0.051 0.000 0.989 8 Q CA 2.454 58.273 55.803 0.026 0.000 0.853 8 Q CB -0.080 28.667 28.738 0.015 0.000 0.907 8 Q HN 0.566 nan 8.270 nan 0.000 0.418 9 D N -0.033 120.429 120.400 0.103 0.000 2.078 9 D HA -0.121 4.522 4.640 0.005 0.000 0.193 9 D C -0.679 175.713 176.300 0.153 0.000 0.990 9 D CA 1.533 55.636 54.000 0.173 0.000 0.827 9 D CB -1.628 39.297 40.800 0.208 0.000 0.975 9 D HN 0.347 nan 8.370 nan 0.000 0.451 10 P HA -0.155 nan 4.420 nan 0.000 0.216 10 P C 1.431 178.793 177.300 0.105 0.000 1.150 10 P CA 0.993 64.162 63.100 0.114 0.000 0.837 10 P CB -0.140 31.621 31.700 0.102 0.000 0.786 11 Y N 0.136 120.419 120.300 -0.028 0.000 2.133 11 Y HA -0.158 4.395 4.550 0.005 0.000 0.287 11 Y C 2.118 177.950 175.900 -0.114 0.000 1.134 11 Y CA 1.537 59.602 58.100 -0.059 0.000 1.133 11 Y CB -0.954 37.466 38.460 -0.066 0.000 0.987 11 Y HN -0.221 nan 8.280 nan 0.000 0.502 12 L N -0.142 121.014 121.223 -0.111 0.000 2.093 12 L HA -0.224 4.119 4.340 0.005 0.000 0.208 12 L C 2.163 178.870 176.870 -0.271 0.000 1.085 12 L CA 1.650 56.243 54.840 -0.412 0.000 0.755 12 L CB -0.652 40.783 42.059 -1.041 0.000 0.904 12 L HN 0.249 nan 8.230 nan 0.000 0.435 13 N N -0.548 118.138 118.700 -0.024 0.000 2.244 13 N HA -0.148 4.595 4.740 0.005 0.000 0.183 13 N C 1.677 177.214 175.510 0.046 0.000 1.016 13 N CA 1.560 54.728 53.050 0.196 0.000 0.866 13 N CB 0.061 38.701 38.487 0.254 0.000 0.980 13 N HN 0.131 nan 8.380 nan 0.000 0.430 14 T N 0.436 114.965 114.554 -0.042 0.000 2.737 14 T HA -0.001 4.351 4.350 0.005 0.000 0.265 14 T C 1.857 176.486 174.700 -0.117 0.000 1.038 14 T CA 0.741 62.794 62.100 -0.078 0.000 1.144 14 T CB -0.226 68.574 68.868 -0.113 0.000 0.866 14 T HN 0.160 nan 8.240 nan 0.000 0.434 15 L N 0.571 121.671 121.223 -0.205 0.000 2.079 15 L HA -0.101 4.242 4.340 0.005 0.000 0.210 15 L C 2.841 179.657 176.870 -0.090 0.000 1.081 15 L CA 1.306 56.033 54.840 -0.190 0.000 0.752 15 L CB -0.485 41.416 42.059 -0.263 0.000 0.896 15 L HN 0.180 nan 8.230 nan 0.000 0.433 16 R N 0.743 121.217 120.500 -0.042 0.000 2.061 16 R HA -0.164 4.179 4.340 0.005 0.000 0.230 16 R C 2.366 178.673 176.300 0.012 0.000 1.140 16 R CA 1.519 57.633 56.100 0.023 0.000 0.940 16 R CB -0.046 30.331 30.300 0.127 0.000 0.839 16 R HN 0.230 nan 8.270 nan 0.000 0.429 17 K N 0.117 120.526 120.400 0.014 0.000 2.063 17 K HA -0.139 4.184 4.320 0.005 0.000 0.208 17 K C 1.775 178.369 176.600 -0.010 0.000 1.048 17 K CA 1.429 57.719 56.287 0.005 0.000 0.928 17 K CB -0.035 32.469 32.500 0.007 0.000 0.713 17 K HN 0.216 nan 8.250 nan 0.000 0.442 18 E N 0.588 120.773 120.200 -0.024 0.000 2.511 18 E HA -0.023 4.330 4.350 0.005 0.000 0.196 18 E C -0.170 176.413 176.600 -0.028 0.000 1.066 18 E CA 0.116 56.499 56.400 -0.029 0.000 0.871 18 E CB 0.032 29.707 29.700 -0.042 0.000 0.863 18 E HN 0.197 nan 8.360 nan 0.000 0.520 19 R N -0.119 120.366 120.500 -0.026 0.000 3.416 19 R HA -0.149 4.194 4.340 0.005 0.000 0.263 19 R C -0.358 175.924 176.300 -0.030 0.000 1.053 19 R CA 0.292 56.378 56.100 -0.023 0.000 0.705 19 R CB -2.613 27.678 30.300 -0.015 0.000 1.124 19 R HN -0.042 nan 8.270 nan 0.000 0.444 20 V N 1.786 121.672 119.914 -0.045 0.000 2.521 20 V HA 0.101 4.223 4.120 0.005 0.000 0.286 20 V C -1.482 174.587 176.094 -0.043 0.000 1.034 20 V CA -1.036 61.235 62.300 -0.048 0.000 1.045 20 V CB 1.024 32.803 31.823 -0.074 0.000 0.974 20 V HN 0.052 nan 8.190 nan 0.000 0.480 21 P HA 0.211 nan 4.420 nan 0.000 0.268 21 P C -0.629 176.657 177.300 -0.025 0.000 1.204 21 P CA 0.242 63.327 63.100 -0.025 0.000 0.768 21 P CB 0.726 32.415 31.700 -0.018 0.000 0.842 22 V N 0.219 120.117 119.914 -0.027 0.000 3.102 22 V HA 0.736 4.859 4.120 0.005 0.000 0.312 22 V C -0.534 175.544 176.094 -0.027 0.000 1.135 22 V CA -0.773 61.517 62.300 -0.017 0.000 1.022 22 V CB 2.393 34.203 31.823 -0.022 0.000 1.056 22 V HN 0.273 nan 8.190 nan 0.000 0.436 23 S N 2.512 118.205 115.700 -0.011 0.000 2.498 23 S HA 0.714 5.187 4.470 0.005 0.000 0.317 23 S C -0.506 174.041 174.600 -0.089 0.000 1.090 23 S CA -0.368 57.774 58.200 -0.096 0.000 1.089 23 S CB 0.804 63.965 63.200 -0.066 0.000 0.997 23 S HN 0.653 nan 8.310 nan 0.000 0.470 24 I N 3.867 124.332 120.570 -0.175 0.000 2.330 24 I HA 0.332 4.505 4.170 0.005 0.000 0.289 24 I C -1.177 174.829 176.117 -0.184 0.000 1.001 24 I CA -0.630 60.622 61.300 -0.080 0.000 1.193 24 I CB 0.874 38.847 38.000 -0.044 0.000 1.345 24 I HN 0.557 nan 8.210 nan 0.000 0.461 25 Y N 6.319 126.628 120.300 0.015 0.000 2.326 25 Y HA 0.454 5.007 4.550 0.004 0.000 0.337 25 Y C 0.275 176.188 175.900 0.021 0.000 1.023 25 Y CA -0.484 57.626 58.100 0.017 0.000 1.143 25 Y CB 1.054 39.522 38.460 0.014 0.000 1.183 25 Y HN 0.337 nan 8.280 nan 0.000 0.485 26 L N 3.186 124.491 121.223 0.137 0.000 2.439 26 L HA 0.213 4.556 4.340 0.005 0.000 0.259 26 L C 1.460 178.398 176.870 0.113 0.000 1.129 26 L CA -0.735 54.167 54.840 0.104 0.000 0.803 26 L CB 0.816 42.917 42.059 0.070 0.000 1.161 26 L HN 0.621 nan 8.230 nan 0.000 0.462 27 V N -1.177 118.794 119.914 0.095 0.000 2.688 27 V HA -0.237 3.886 4.120 0.005 0.000 0.256 27 V C 1.578 177.712 176.094 0.068 0.000 1.084 27 V CA 1.939 64.287 62.300 0.079 0.000 1.103 27 V CB -1.289 30.580 31.823 0.078 0.000 0.688 27 V HN 1.045 nan 8.190 nan 0.000 0.480 28 N N 0.956 119.697 118.700 0.069 0.000 2.461 28 N HA 0.312 5.055 4.740 0.005 0.000 0.188 28 N C 1.414 176.961 175.510 0.063 0.000 1.134 28 N CA 1.064 54.148 53.050 0.057 0.000 0.878 28 N CB 0.463 38.980 38.487 0.050 0.000 0.972 28 N HN 0.776 nan 8.380 nan 0.000 0.456 29 G N -0.396 108.456 108.800 0.087 0.000 2.213 29 G HA2 -0.235 3.727 3.960 0.005 0.000 0.226 29 G HA3 -0.235 3.727 3.960 0.005 0.000 0.226 29 G C -0.049 174.929 174.900 0.131 0.000 0.992 29 G CA -0.030 45.136 45.100 0.111 0.000 0.632 29 G HN 0.324 nan 8.290 nan 0.000 0.511 30 I N 1.493 122.114 120.570 0.085 0.000 2.692 30 I HA 0.254 4.427 4.170 0.005 0.000 0.284 30 I C 0.698 176.810 176.117 -0.008 0.000 1.159 30 I CA 0.135 61.460 61.300 0.042 0.000 1.423 30 I CB 1.047 39.060 38.000 0.021 0.000 1.380 30 I HN -0.029 nan 8.210 nan 0.000 0.580 31 K N 7.606 127.947 120.400 -0.098 0.000 2.307 31 K HA 0.519 4.842 4.320 0.005 0.000 0.263 31 K C -1.359 175.096 176.600 -0.242 0.000 0.973 31 K CA -0.541 55.542 56.287 -0.339 0.000 0.846 31 K CB 1.024 33.242 32.500 -0.470 0.000 1.100 31 K HN 0.531 nan 8.250 nan 0.000 0.438 32 L N 3.342 124.417 121.223 -0.246 0.000 2.331 32 L HA 0.463 4.805 4.340 0.005 0.000 0.275 32 L C -0.023 176.752 176.870 -0.159 0.000 1.022 32 L CA -0.865 53.886 54.840 -0.148 0.000 0.812 32 L CB 1.797 43.800 42.059 -0.093 0.000 1.257 32 L HN 0.536 nan 8.230 nan 0.000 0.435 33 Q N 0.795 120.533 119.800 -0.104 0.000 2.372 33 Q HA 0.776 5.119 4.340 0.005 0.000 0.273 33 Q C -0.369 175.599 176.000 -0.053 0.000 1.078 33 Q CA -0.619 55.134 55.803 -0.083 0.000 0.806 33 Q CB 3.082 31.776 28.738 -0.073 0.000 1.332 33 Q HN 0.873 nan 8.270 nan 0.000 0.435 34 G N 0.954 109.728 108.800 -0.044 0.000 2.399 34 G HA2 0.136 4.099 3.960 0.005 0.000 0.256 34 G HA3 0.136 4.099 3.960 0.005 0.000 0.256 34 G C -1.801 173.083 174.900 -0.028 0.000 1.236 34 G CA -0.646 44.436 45.100 -0.031 0.000 0.914 34 G HN 0.401 nan 8.290 nan 0.000 0.482 35 Q N -0.434 119.353 119.800 -0.021 0.000 2.375 35 Q HA 0.563 4.906 4.340 0.005 0.000 0.271 35 Q C -0.590 175.404 176.000 -0.011 0.000 1.074 35 Q CA -0.802 54.989 55.803 -0.019 0.000 0.808 35 Q CB 2.849 31.578 28.738 -0.015 0.000 1.327 35 Q HN 0.484 nan 8.270 nan 0.000 0.441 36 I N 2.587 123.151 120.570 -0.011 0.000 2.494 36 I HA -0.070 4.103 4.170 0.005 0.000 0.289 36 I C 1.159 177.302 176.117 0.044 0.000 1.106 36 I CA 0.319 61.628 61.300 0.015 0.000 1.369 36 I CB 0.640 38.638 38.000 -0.004 0.000 1.410 36 I HN 0.750 nan 8.210 nan 0.000 0.523 37 E N 5.072 125.301 120.200 0.048 0.000 2.140 37 E HA -0.019 4.334 4.350 0.005 0.000 0.191 37 E C 0.117 176.756 176.600 0.066 0.000 0.973 37 E CA 0.662 57.087 56.400 0.041 0.000 0.829 37 E CB 0.437 30.148 29.700 0.019 0.000 0.781 37 E HN 0.734 nan 8.360 nan 0.000 0.466 38 S N -1.892 113.875 115.700 0.111 0.000 2.643 38 S HA 0.560 5.033 4.470 0.005 0.000 0.266 38 S C -1.062 173.678 174.600 0.234 0.000 1.130 38 S CA -0.635 57.634 58.200 0.114 0.000 0.817 38 S CB 0.624 63.814 63.200 -0.016 0.000 1.107 38 S HN 0.408 nan 8.310 nan 0.000 0.471 39 F N -0.918 119.016 119.950 -0.027 0.000 2.741 39 F HA 0.888 5.417 4.527 0.003 0.000 0.311 39 F C -1.351 174.431 175.800 -0.030 0.000 1.149 39 F CA -0.670 57.312 58.000 -0.030 0.000 0.930 39 F CB 0.401 39.388 39.000 -0.023 0.000 1.312 39 F HN 0.866 nan 8.300 nan 0.000 0.450 40 D N -0.580 119.853 120.400 0.054 0.000 2.904 40 D HA 0.228 4.870 4.640 0.005 0.000 0.290 40 D C 0.532 176.846 176.300 0.023 0.000 1.180 40 D CA -0.302 53.670 54.000 -0.046 0.000 1.065 40 D CB 0.505 41.279 40.800 -0.042 0.000 1.386 40 D HN 0.716 nan 8.370 nan 0.000 0.599 41 Q N -1.493 118.228 119.800 -0.131 0.000 2.170 41 Q HA -0.060 4.283 4.340 0.005 0.000 0.203 41 Q C 0.658 176.361 176.000 -0.495 0.000 0.976 41 Q CA 1.629 57.206 55.803 -0.377 0.000 0.858 41 Q CB -0.103 28.227 28.738 -0.680 0.000 0.907 41 Q HN 0.499 nan 8.270 nan 0.000 0.433 42 F N -1.390 118.615 119.950 0.091 0.000 2.727 42 F HA 0.197 4.727 4.527 0.005 0.000 0.302 42 F C 0.395 176.207 175.800 0.020 0.000 1.107 42 F CA -0.381 57.681 58.000 0.103 0.000 1.277 42 F CB 0.902 39.997 39.000 0.159 0.000 1.079 42 F HN -0.078 nan 8.300 nan 0.000 0.594 43 V N -1.610 118.370 119.914 0.111 0.000 3.130 43 V HA 0.672 4.795 4.120 0.005 0.000 0.310 43 V C -0.794 175.319 176.094 0.032 0.000 1.158 43 V CA -1.327 60.944 62.300 -0.048 0.000 1.029 43 V CB 2.882 34.564 31.823 -0.236 0.000 1.057 43 V HN -0.033 nan 8.190 nan 0.000 0.436 44 I N 1.950 122.515 120.570 -0.009 0.000 2.498 44 I HA 0.454 4.627 4.170 0.005 0.000 0.290 44 I C -0.915 175.205 176.117 0.005 0.000 1.032 44 I CA -0.621 60.711 61.300 0.054 0.000 1.073 44 I CB 2.196 40.210 38.000 0.023 0.000 1.251 44 I HN 0.477 nan 8.210 nan 0.000 0.426 45 L N 6.442 127.685 121.223 0.034 0.000 2.257 45 L HA 0.399 4.742 4.340 0.005 0.000 0.290 45 L C -0.751 176.125 176.870 0.010 0.000 1.044 45 L CA -0.653 54.189 54.840 0.004 0.000 0.810 45 L CB 1.375 43.438 42.059 0.006 0.000 1.193 45 L HN 0.364 nan 8.230 nan 0.000 0.425 46 L N 5.355 126.573 121.223 -0.007 0.000 2.265 46 L HA 0.356 4.699 4.340 0.005 0.000 0.289 46 L C -0.049 176.814 176.870 -0.012 0.000 1.033 46 L CA -0.044 54.790 54.840 -0.010 0.000 0.814 46 L CB 1.124 43.171 42.059 -0.021 0.000 1.203 46 L HN 0.436 nan 8.230 nan 0.000 0.423 47 K N 4.063 124.458 120.400 -0.009 0.000 2.172 47 K HA 0.513 4.836 4.320 0.005 0.000 0.276 47 K C -0.434 176.158 176.600 -0.013 0.000 1.013 47 K CA -0.128 56.153 56.287 -0.009 0.000 0.913 47 K CB 0.773 33.270 32.500 -0.006 0.000 1.055 47 K HN 0.963 nan 8.250 nan 0.000 0.461 48 N N 0.516 119.208 118.700 -0.012 0.000 3.717 48 N HA 0.043 4.786 4.740 0.005 0.000 0.329 48 N C 0.441 175.945 175.510 -0.010 0.000 1.191 48 N CA -0.357 52.685 53.050 -0.013 0.000 0.622 48 N CB 0.042 38.519 38.487 -0.017 0.000 3.606 48 N HN 0.260 nan 8.380 nan 0.000 0.456 49 T N 0.147 114.695 114.554 -0.010 0.000 2.580 49 T HA 0.008 4.360 4.350 0.005 0.000 0.265 49 T C 0.616 175.312 174.700 -0.007 0.000 1.063 49 T CA 1.644 63.739 62.100 -0.008 0.000 1.170 49 T CB -0.301 68.563 68.868 -0.007 0.000 0.863 49 T HN 0.278 nan 8.240 nan 0.000 0.418 50 V N 0.570 120.480 119.914 -0.007 0.000 2.864 50 V HA 0.426 4.549 4.120 0.005 0.000 0.314 50 V C -0.318 175.771 176.094 -0.008 0.000 1.073 50 V CA -0.979 61.318 62.300 -0.006 0.000 0.956 50 V CB 2.230 34.051 31.823 -0.004 0.000 1.023 50 V HN 0.206 nan 8.190 nan 0.000 0.435 51 S N 3.310 119.005 115.700 -0.008 0.000 2.499 51 S HA 0.367 4.840 4.470 0.005 0.000 0.275 51 S C -0.236 174.357 174.600 -0.012 0.000 1.257 51 S CA -0.485 57.709 58.200 -0.010 0.000 1.050 51 S CB 0.490 63.684 63.200 -0.009 0.000 0.937 51 S HN 0.778 nan 8.310 nan 0.000 0.490 52 Q N 2.782 122.573 119.800 -0.015 0.000 2.306 52 Q HA 0.633 4.975 4.340 0.005 0.000 0.265 52 Q C -0.813 175.168 176.000 -0.031 0.000 1.022 52 Q CA -0.868 54.925 55.803 -0.017 0.000 0.853 52 Q CB 1.352 30.083 28.738 -0.011 0.000 1.327 52 Q HN 0.628 nan 8.270 nan 0.000 0.449 53 M N 3.224 122.797 119.600 -0.046 0.000 2.080 53 M HA 0.353 4.836 4.480 0.005 0.000 0.350 53 M C -1.690 174.536 176.300 -0.124 0.000 1.173 53 M CA -0.714 54.525 55.300 -0.101 0.000 1.052 53 M CB 1.114 33.630 32.600 -0.141 0.000 1.577 53 M HN 0.597 nan 8.290 nan 0.000 0.455 54 V N 6.148 125.986 119.914 -0.127 0.000 2.398 54 V HA 0.293 4.416 4.120 0.005 0.000 0.286 54 V C -0.865 175.125 176.094 -0.172 0.000 1.026 54 V CA -0.637 61.609 62.300 -0.091 0.000 0.868 54 V CB 1.032 32.833 31.823 -0.037 0.000 0.982 54 V HN 0.666 nan 8.190 nan 0.000 0.443 55 Y N 3.572 123.791 120.300 -0.135 0.000 2.402 55 Y HA 0.164 4.716 4.550 0.004 0.000 0.333 55 Y C 1.579 177.321 175.900 -0.264 0.000 1.076 55 Y CA 0.023 57.952 58.100 -0.284 0.000 1.299 55 Y CB 0.867 38.902 38.460 -0.708 0.000 1.197 55 Y HN 0.587 nan 8.280 nan 0.000 0.517 56 K N 1.522 121.924 120.400 0.004 0.000 2.152 56 K HA -0.218 4.105 4.320 0.005 0.000 0.206 56 K C 1.853 178.509 176.600 0.094 0.000 1.048 56 K CA 1.614 57.934 56.287 0.055 0.000 0.933 56 K CB -0.213 32.346 32.500 0.099 0.000 0.721 56 K HN 0.852 nan 8.250 nan 0.000 0.447 57 H N -1.090 118.107 119.070 0.212 0.000 2.518 57 H HA 0.032 4.590 4.556 0.004 0.000 0.289 57 H C 1.385 176.779 175.328 0.111 0.000 1.051 57 H CA 0.938 57.075 56.048 0.148 0.000 1.280 57 H CB 0.046 29.888 29.762 0.133 0.000 1.380 57 H HN 0.143 nan 8.280 nan 0.000 0.566 58 A N 1.358 124.274 122.820 0.160 0.000 2.308 58 A HA 0.287 4.609 4.320 0.005 0.000 0.217 58 A C 0.957 178.609 177.584 0.114 0.000 1.216 58 A CA -0.427 51.721 52.037 0.185 0.000 0.864 58 A CB 0.017 19.102 19.000 0.142 0.000 0.902 58 A HN 0.254 nan 8.150 nan 0.000 0.499 59 I N -0.067 120.559 120.570 0.093 0.000 2.396 59 I HA 0.199 4.372 4.170 0.005 0.000 0.292 59 I C 1.034 177.202 176.117 0.085 0.000 0.999 59 I CA -0.330 61.019 61.300 0.082 0.000 1.310 59 I CB 1.907 39.943 38.000 0.060 0.000 1.404 59 I HN 0.077 nan 8.210 nan 0.000 0.496 60 S N 2.287 118.044 115.700 0.095 0.000 2.438 60 S HA 0.052 4.525 4.470 0.005 0.000 0.220 60 S C 0.629 175.268 174.600 0.064 0.000 1.045 60 S CA 0.435 58.681 58.200 0.075 0.000 0.940 60 S CB 0.384 63.632 63.200 0.079 0.000 0.863 60 S HN 0.793 nan 8.310 nan 0.000 0.539 61 T N 0.863 115.482 114.554 0.109 0.000 2.883 61 T HA 0.597 4.950 4.350 0.005 0.000 0.301 61 T C -1.980 172.820 174.700 0.167 0.000 1.158 61 T CA -0.515 61.644 62.100 0.098 0.000 1.007 61 T CB 1.657 70.552 68.868 0.044 0.000 1.186 61 T HN -0.092 nan 8.240 nan 0.000 0.499 62 V N 3.866 123.859 119.914 0.132 0.000 2.407 62 V HA 0.538 4.661 4.120 0.005 0.000 0.291 62 V C -0.480 175.723 176.094 0.181 0.000 1.018 62 V CA -0.654 61.739 62.300 0.154 0.000 0.842 62 V CB 1.566 33.474 31.823 0.142 0.000 0.996 62 V HN 0.763 nan 8.190 nan 0.000 0.426 63 V N 7.620 127.649 119.914 0.192 0.000 2.334 63 V HA 0.385 4.507 4.120 0.005 0.000 0.281 63 V C -2.363 173.801 176.094 0.117 0.000 1.016 63 V CA -1.999 60.404 62.300 0.171 0.000 0.832 63 V CB 1.624 33.579 31.823 0.220 0.000 0.999 63 V HN 0.685 nan 8.190 nan 0.000 0.439 64 P HA 0.135 nan 4.420 nan 0.000 0.271 64 P C 0.892 178.211 177.300 0.032 0.000 1.218 64 P CA -0.103 63.015 63.100 0.031 0.000 0.780 64 P CB 0.782 32.482 31.700 0.001 0.000 0.901 65 S N 2.489 118.196 115.700 0.011 0.000 2.522 65 S HA -0.033 4.440 4.470 0.005 0.000 0.227 65 S C 0.617 175.223 174.600 0.009 0.000 0.986 65 S CA 0.168 58.377 58.200 0.014 0.000 0.929 65 S CB -0.469 62.732 63.200 0.003 0.000 0.769 65 S HN 0.606 nan 8.310 nan 0.000 0.529 66 R N -0.568 119.933 120.500 0.001 0.000 2.710 66 R HA 0.604 4.947 4.340 0.005 0.000 0.270 66 R C -3.666 172.633 176.300 -0.003 0.000 1.021 66 R CA -2.016 54.084 56.100 0.000 0.000 0.889 66 R CB -0.317 29.979 30.300 -0.007 0.000 1.243 66 R HN -0.114 nan 8.270 nan 0.000 0.464 67 P HA -0.018 nan 4.420 nan 0.000 0.262 67 P C -0.604 176.691 177.300 -0.008 0.000 1.182 67 P CA -0.257 62.848 63.100 0.009 0.000 0.761 67 P CB 0.734 32.441 31.700 0.011 0.000 0.795 68 V N 0.775 120.683 119.914 -0.010 0.000 3.074 68 V HA 0.886 5.009 4.120 0.005 0.000 0.314 68 V C -0.015 176.074 176.094 -0.008 0.000 1.117 68 V CA -1.197 61.077 62.300 -0.043 0.000 1.014 68 V CB 1.738 33.477 31.823 -0.141 0.000 1.057 68 V HN 0.583 nan 8.190 nan 0.000 0.438 69 R N 0.000 120.489 120.500 -0.018 0.000 0.000 69 R HA 0.000 4.343 4.340 0.005 0.000 0.000 69 R CA 0.000 56.106 56.100 0.010 0.000 0.000 69 R CB 0.000 30.327 30.300 0.044 0.000 0.000 69 R HN 0.000 nan 8.270 nan 0.000 0.000