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_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 56.047 56.048 -0.001 0.000 1.023 5 H CB 0.000 29.766 29.762 0.007 0.000 1.292 6 S N 0.407 116.148 115.700 0.068 0.000 2.419 6 S HA -0.119 4.354 4.470 0.006 0.000 0.235 6 S C 1.796 176.427 174.600 0.052 0.000 1.019 6 S CA 1.517 59.749 58.200 0.054 0.000 0.982 6 S CB 0.097 63.310 63.200 0.023 0.000 0.789 6 S HN 0.279 nan 8.310 nan 0.000 0.490 7 L N 0.556 121.801 121.223 0.037 0.000 2.433 7 L HA 0.357 4.700 4.340 0.006 0.000 0.200 7 L C 2.557 179.455 176.870 0.046 0.000 1.059 7 L CA 1.223 56.079 54.840 0.026 0.000 0.835 7 L CB -1.075 40.966 42.059 -0.029 0.000 1.076 7 L HN 0.332 nan 8.230 nan 0.000 0.481 8 Q N -0.198 119.621 119.800 0.032 0.000 2.077 8 Q HA -0.268 4.076 4.340 0.006 0.000 0.206 8 Q C 1.571 177.595 176.000 0.040 0.000 0.989 8 Q CA 2.526 58.347 55.803 0.029 0.000 0.853 8 Q CB -0.079 28.692 28.738 0.056 0.000 0.907 8 Q HN 0.553 nan 8.270 nan 0.000 0.418 9 D N -0.113 120.346 120.400 0.099 0.000 2.097 9 D HA -0.108 4.536 4.640 0.006 0.000 0.195 9 D C -0.834 175.546 176.300 0.133 0.000 0.989 9 D CA 1.386 55.471 54.000 0.142 0.000 0.827 9 D CB -1.316 39.600 40.800 0.193 0.000 0.966 9 D HN 0.372 nan 8.370 nan 0.000 0.456 10 P HA -0.123 nan 4.420 nan 0.000 0.217 10 P C 1.233 178.587 177.300 0.089 0.000 1.150 10 P CA 0.880 64.043 63.100 0.104 0.000 0.832 10 P CB -0.042 31.714 31.700 0.094 0.000 0.787 11 Y N 0.326 120.599 120.300 -0.044 0.000 2.114 11 Y HA -0.169 4.383 4.550 0.003 0.000 0.284 11 Y C 2.105 177.925 175.900 -0.133 0.000 1.143 11 Y CA 1.583 59.639 58.100 -0.072 0.000 1.135 11 Y CB -0.981 37.433 38.460 -0.076 0.000 0.980 11 Y HN -0.234 nan 8.280 nan 0.000 0.499 12 L N -0.178 120.975 121.223 -0.117 0.000 2.083 12 L HA -0.232 4.112 4.340 0.006 0.000 0.209 12 L C 2.143 178.841 176.870 -0.288 0.000 1.083 12 L CA 1.633 56.209 54.840 -0.440 0.000 0.752 12 L CB -0.659 40.706 42.059 -1.157 0.000 0.899 12 L HN 0.251 nan 8.230 nan 0.000 0.433 13 N N -0.505 118.177 118.700 -0.031 0.000 2.244 13 N HA -0.139 4.605 4.740 0.006 0.000 0.183 13 N C 1.703 177.251 175.510 0.064 0.000 1.016 13 N CA 1.504 54.691 53.050 0.228 0.000 0.866 13 N CB 0.047 38.697 38.487 0.272 0.000 0.980 13 N HN 0.125 nan 8.380 nan 0.000 0.430 14 T N 0.511 115.047 114.554 -0.030 0.000 2.812 14 T HA 0.012 4.366 4.350 0.006 0.000 0.264 14 T C 1.884 176.520 174.700 -0.107 0.000 1.042 14 T CA 0.655 62.713 62.100 -0.071 0.000 1.140 14 T CB -0.183 68.617 68.868 -0.114 0.000 0.870 14 T HN 0.150 nan 8.240 nan 0.000 0.445 15 L N 0.620 121.736 121.223 -0.180 0.000 2.042 15 L HA -0.115 4.229 4.340 0.006 0.000 0.210 15 L C 2.860 179.688 176.870 -0.070 0.000 1.076 15 L CA 1.448 56.189 54.840 -0.166 0.000 0.749 15 L CB -0.497 41.431 42.059 -0.219 0.000 0.893 15 L HN 0.179 nan 8.230 nan 0.000 0.432 16 R N 0.733 121.222 120.500 -0.018 0.000 2.070 16 R HA -0.177 4.166 4.340 0.006 0.000 0.232 16 R C 2.357 178.671 176.300 0.023 0.000 1.138 16 R CA 1.593 57.718 56.100 0.042 0.000 0.936 16 R CB -0.090 30.303 30.300 0.156 0.000 0.839 16 R HN 0.218 nan 8.270 nan 0.000 0.429 17 K N 0.236 120.650 120.400 0.024 0.000 2.103 17 K HA -0.168 4.155 4.320 0.006 0.000 0.207 17 K C 1.647 178.243 176.600 -0.007 0.000 1.048 17 K CA 1.886 58.178 56.287 0.010 0.000 0.930 17 K CB -0.025 32.482 32.500 0.011 0.000 0.716 17 K HN 0.392 nan 8.250 nan 0.000 0.444 18 E N 0.286 120.474 120.200 -0.021 0.000 2.465 18 E HA 0.061 4.415 4.350 0.006 0.000 0.191 18 E C -0.588 175.996 176.600 -0.027 0.000 1.053 18 E CA -0.181 56.203 56.400 -0.028 0.000 0.869 18 E CB 0.233 29.909 29.700 -0.041 0.000 0.977 18 E HN 0.143 nan 8.360 nan 0.000 0.483 19 R N -0.093 120.394 120.500 -0.023 0.000 3.416 19 R HA -0.159 4.185 4.340 0.006 0.000 0.263 19 R C -0.633 175.650 176.300 -0.028 0.000 1.053 19 R CA 0.110 56.198 56.100 -0.020 0.000 0.705 19 R CB -2.351 27.940 30.300 -0.014 0.000 1.124 19 R HN -0.023 nan 8.270 nan 0.000 0.444 20 V N 1.444 121.333 119.914 -0.042 0.000 2.470 20 V HA 0.134 4.258 4.120 0.006 0.000 0.276 20 V C -1.489 174.582 176.094 -0.038 0.000 1.040 20 V CA -1.262 61.009 62.300 -0.048 0.000 1.008 20 V CB 0.966 32.742 31.823 -0.079 0.000 0.990 20 V HN 0.038 nan 8.190 nan 0.000 0.477 21 P HA 0.261 nan 4.420 nan 0.000 0.271 21 P C -0.633 176.656 177.300 -0.018 0.000 1.216 21 P CA 0.162 63.249 63.100 -0.021 0.000 0.771 21 P CB 0.846 32.537 31.700 -0.014 0.000 0.864 22 V N -0.091 119.813 119.914 -0.018 0.000 3.102 22 V HA 0.740 4.863 4.120 0.006 0.000 0.312 22 V C -0.631 175.453 176.094 -0.016 0.000 1.135 22 V CA -0.782 61.515 62.300 -0.005 0.000 1.022 22 V CB 2.357 34.178 31.823 -0.005 0.000 1.056 22 V HN 0.288 nan 8.190 nan 0.000 0.436 23 S N 2.474 118.176 115.700 0.002 0.000 2.498 23 S HA 0.717 5.190 4.470 0.006 0.000 0.317 23 S C -0.507 174.057 174.600 -0.061 0.000 1.090 23 S CA -0.379 57.773 58.200 -0.081 0.000 1.089 23 S CB 0.848 64.025 63.200 -0.037 0.000 0.997 23 S HN 0.658 nan 8.310 nan 0.000 0.470 24 I N 3.925 124.405 120.570 -0.149 0.000 2.354 24 I HA 0.314 4.488 4.170 0.006 0.000 0.286 24 I C -1.191 174.843 176.117 -0.137 0.000 1.007 24 I CA -0.602 60.667 61.300 -0.052 0.000 1.167 24 I CB 0.814 38.796 38.000 -0.030 0.000 1.320 24 I HN 0.564 nan 8.210 nan 0.000 0.458 25 Y N 6.351 126.661 120.300 0.018 0.000 2.326 25 Y HA 0.432 4.985 4.550 0.005 0.000 0.337 25 Y C 0.310 176.224 175.900 0.024 0.000 1.023 25 Y CA -0.389 57.722 58.100 0.019 0.000 1.143 25 Y CB 1.022 39.492 38.460 0.017 0.000 1.183 25 Y HN 0.346 nan 8.280 nan 0.000 0.485 26 L N 3.289 124.595 121.223 0.138 0.000 2.421 26 L HA 0.213 4.557 4.340 0.006 0.000 0.263 26 L C 1.455 178.394 176.870 0.115 0.000 1.122 26 L CA -0.701 54.203 54.840 0.107 0.000 0.804 26 L CB 0.949 43.052 42.059 0.074 0.000 1.150 26 L HN 0.628 nan 8.230 nan 0.000 0.457 27 V N -1.136 118.836 119.914 0.097 0.000 2.594 27 V HA -0.224 3.899 4.120 0.006 0.000 0.253 27 V C 1.656 177.792 176.094 0.070 0.000 1.069 27 V CA 1.860 64.209 62.300 0.081 0.000 1.082 27 V CB -1.150 30.720 31.823 0.077 0.000 0.680 27 V HN 1.042 nan 8.190 nan 0.000 0.469 28 N N 1.256 119.999 118.700 0.070 0.000 2.467 28 N HA 0.253 4.996 4.740 0.006 0.000 0.184 28 N C 1.459 177.006 175.510 0.062 0.000 1.106 28 N CA 1.118 54.202 53.050 0.058 0.000 0.892 28 N CB 0.281 38.799 38.487 0.051 0.000 0.969 28 N HN 0.870 nan 8.380 nan 0.000 0.454 29 G N -0.876 107.975 108.800 0.085 0.000 2.195 29 G HA2 -0.226 3.738 3.960 0.006 0.000 0.224 29 G HA3 -0.226 3.738 3.960 0.006 0.000 0.224 29 G C -0.306 174.660 174.900 0.110 0.000 0.990 29 G CA -0.007 45.157 45.100 0.106 0.000 0.639 29 G HN 0.255 nan 8.290 nan 0.000 0.514 30 I N 1.591 122.203 120.570 0.070 0.000 2.588 30 I HA 0.350 4.524 4.170 0.006 0.000 0.283 30 I C 0.732 176.835 176.117 -0.023 0.000 1.119 30 I CA -0.062 61.254 61.300 0.028 0.000 1.419 30 I CB 1.303 39.313 38.000 0.017 0.000 1.394 30 I HN 0.169 nan 8.210 nan 0.000 0.562 31 K N 6.934 127.272 120.400 -0.103 0.000 2.240 31 K HA 0.571 4.894 4.320 0.006 0.000 0.271 31 K C -1.372 175.090 176.600 -0.230 0.000 1.018 31 K CA -0.514 55.580 56.287 -0.322 0.000 0.874 31 K CB 0.696 32.964 32.500 -0.388 0.000 1.098 31 K HN 0.531 nan 8.250 nan 0.000 0.458 32 L N 3.657 124.736 121.223 -0.240 0.000 2.331 32 L HA 0.448 4.791 4.340 0.006 0.000 0.275 32 L C -0.261 176.518 176.870 -0.152 0.000 1.022 32 L CA -0.891 53.864 54.840 -0.142 0.000 0.812 32 L CB 1.927 43.932 42.059 -0.089 0.000 1.257 32 L HN 0.649 nan 8.230 nan 0.000 0.435 33 Q N 0.817 120.558 119.800 -0.099 0.000 2.389 33 Q HA 0.785 5.128 4.340 0.006 0.000 0.277 33 Q C -0.421 175.549 176.000 -0.049 0.000 1.082 33 Q CA -0.652 55.104 55.803 -0.079 0.000 0.810 33 Q CB 3.192 31.887 28.738 -0.072 0.000 1.374 33 Q HN 0.869 nan 8.270 nan 0.000 0.422 34 G N 0.880 109.656 108.800 -0.039 0.000 2.350 34 G HA2 0.068 4.031 3.960 0.006 0.000 0.276 34 G HA3 0.068 4.031 3.960 0.006 0.000 0.276 34 G C -1.849 173.037 174.900 -0.023 0.000 1.313 34 G CA -0.801 44.283 45.100 -0.027 0.000 0.903 34 G HN 0.415 nan 8.290 nan 0.000 0.490 35 Q N -0.426 119.363 119.800 -0.017 0.000 2.377 35 Q HA 0.569 4.912 4.340 0.006 0.000 0.271 35 Q C -0.542 175.454 176.000 -0.007 0.000 1.077 35 Q CA -1.077 54.717 55.803 -0.015 0.000 0.820 35 Q CB 2.572 31.303 28.738 -0.013 0.000 1.347 35 Q HN 0.414 nan 8.270 nan 0.000 0.444 36 I N 2.430 122.998 120.570 -0.003 0.000 2.436 36 I HA -0.035 4.139 4.170 0.006 0.000 0.289 36 I C 1.263 177.407 176.117 0.045 0.000 1.083 36 I CA 0.712 62.026 61.300 0.023 0.000 1.372 36 I CB 0.639 38.651 38.000 0.020 0.000 1.408 36 I HN 0.893 nan 8.210 nan 0.000 0.516 37 E N 4.922 125.148 120.200 0.043 0.000 2.122 37 E HA -0.023 4.331 4.350 0.006 0.000 0.190 37 E C 0.139 176.769 176.600 0.049 0.000 0.977 37 E CA 0.515 56.935 56.400 0.033 0.000 0.820 37 E CB 0.543 30.250 29.700 0.011 0.000 0.770 37 E HN 0.779 nan 8.360 nan 0.000 0.462 38 S N -1.544 114.206 115.700 0.084 0.000 2.636 38 S HA 0.525 4.998 4.470 0.006 0.000 0.266 38 S C -1.021 173.685 174.600 0.176 0.000 1.147 38 S CA -0.797 57.443 58.200 0.066 0.000 0.815 38 S CB 1.073 64.247 63.200 -0.043 0.000 1.119 38 S HN 0.310 nan 8.310 nan 0.000 0.470 39 F N -0.944 118.979 119.950 -0.045 0.000 2.741 39 F HA 0.879 5.409 4.527 0.004 0.000 0.311 39 F C -1.452 174.311 175.800 -0.062 0.000 1.149 39 F CA -0.682 57.286 58.000 -0.053 0.000 0.930 39 F CB 0.458 39.430 39.000 -0.046 0.000 1.312 39 F HN 0.852 nan 8.300 nan 0.000 0.450 40 D N -0.671 119.757 120.400 0.046 0.000 2.904 40 D HA 0.210 4.853 4.640 0.006 0.000 0.290 40 D C 0.486 176.781 176.300 -0.008 0.000 1.180 40 D CA -0.319 53.641 54.000 -0.068 0.000 1.065 40 D CB 0.436 41.197 40.800 -0.065 0.000 1.386 40 D HN 0.709 nan 8.370 nan 0.000 0.599 41 Q N -1.462 118.241 119.800 -0.161 0.000 2.181 41 Q HA -0.066 4.277 4.340 0.006 0.000 0.205 41 Q C 0.606 176.263 176.000 -0.572 0.000 0.980 41 Q CA 1.580 57.114 55.803 -0.448 0.000 0.862 41 Q CB -0.086 28.265 28.738 -0.644 0.000 0.905 41 Q HN 0.504 nan 8.270 nan 0.000 0.429 42 F N -1.518 118.468 119.950 0.061 0.000 2.752 42 F HA 0.179 4.711 4.527 0.008 0.000 0.310 42 F C 0.343 176.151 175.800 0.013 0.000 1.097 42 F CA -0.436 57.615 58.000 0.086 0.000 1.238 42 F CB 1.033 40.121 39.000 0.146 0.000 1.061 42 F HN -0.113 nan 8.300 nan 0.000 0.591 43 V N -1.495 118.476 119.914 0.095 0.000 3.130 43 V HA 0.682 4.805 4.120 0.006 0.000 0.310 43 V C -0.761 175.339 176.094 0.010 0.000 1.158 43 V CA -1.306 60.955 62.300 -0.067 0.000 1.029 43 V CB 2.872 34.538 31.823 -0.261 0.000 1.057 43 V HN -0.023 nan 8.190 nan 0.000 0.436 44 I N 2.197 122.750 120.570 -0.027 0.000 2.533 44 I HA 0.467 4.641 4.170 0.006 0.000 0.290 44 I C -1.329 174.784 176.117 -0.006 0.000 1.056 44 I CA -0.733 60.590 61.300 0.039 0.000 1.057 44 I CB 2.080 40.091 38.000 0.018 0.000 1.240 44 I HN 0.578 nan 8.210 nan 0.000 0.423 45 L N 7.116 128.353 121.223 0.023 0.000 2.257 45 L HA 0.509 4.852 4.340 0.006 0.000 0.290 45 L C -1.065 175.808 176.870 0.005 0.000 1.044 45 L CA -0.226 54.612 54.840 -0.004 0.000 0.810 45 L CB 1.118 43.174 42.059 -0.005 0.000 1.193 45 L HN 0.452 nan 8.230 nan 0.000 0.425 46 L N 5.923 127.139 121.223 -0.010 0.000 2.322 46 L HA 0.683 5.026 4.340 0.006 0.000 0.279 46 L C -0.746 176.116 176.870 -0.012 0.000 1.036 46 L CA -0.097 54.737 54.840 -0.011 0.000 0.807 46 L CB 1.252 43.299 42.059 -0.020 0.000 1.226 46 L HN 0.782 nan 8.230 nan 0.000 0.433 47 K N 3.403 123.797 120.400 -0.010 0.000 2.502 47 K HA 0.666 4.989 4.320 0.006 0.000 0.257 47 K C -0.706 175.887 176.600 -0.012 0.000 0.938 47 K CA -0.830 55.450 56.287 -0.010 0.000 0.819 47 K CB 2.110 34.605 32.500 -0.007 0.000 1.333 47 K HN 0.585 nan 8.250 nan 0.000 0.434 48 N N -0.246 118.447 118.700 -0.012 0.000 2.648 48 N HA -0.186 4.558 4.740 0.006 0.000 0.390 48 N C 0.789 176.292 175.510 -0.011 0.000 0.724 48 N CA 0.922 53.965 53.050 -0.012 0.000 2.124 48 N CB -0.679 37.799 38.487 -0.014 0.000 1.023 48 N HN 0.751 nan 8.380 nan 0.000 1.975 49 T N -0.223 114.324 114.554 -0.012 0.000 2.904 49 T HA 0.202 4.556 4.350 0.006 0.000 0.267 49 T C 0.890 175.584 174.700 -0.011 0.000 1.059 49 T CA 1.160 63.253 62.100 -0.011 0.000 1.137 49 T CB 0.144 69.005 68.868 -0.012 0.000 0.879 49 T HN 0.193 nan 8.240 nan 0.000 0.467 50 V N 1.164 121.071 119.914 -0.012 0.000 2.532 50 V HA 0.608 4.731 4.120 0.006 0.000 0.294 50 V C -0.738 175.349 176.094 -0.012 0.000 1.036 50 V CA -0.849 61.444 62.300 -0.011 0.000 0.876 50 V CB 1.674 33.489 31.823 -0.012 0.000 1.012 50 V HN 0.426 nan 8.190 nan 0.000 0.432 51 S N 6.311 122.005 115.700 -0.010 0.000 2.545 51 S HA 0.760 5.234 4.470 0.006 0.000 0.275 51 S C -0.520 174.073 174.600 -0.012 0.000 1.299 51 S CA -0.074 58.119 58.200 -0.011 0.000 1.048 51 S CB 0.685 63.880 63.200 -0.010 0.000 0.938 51 S HN 1.072 nan 8.310 nan 0.000 0.496 52 Q N 3.210 123.000 119.800 -0.016 0.000 2.647 52 Q HA 0.379 4.722 4.340 0.006 0.000 0.283 52 Q C -1.526 174.453 176.000 -0.034 0.000 0.943 52 Q CA -0.898 54.894 55.803 -0.019 0.000 0.813 52 Q CB 1.177 29.908 28.738 -0.012 0.000 1.477 52 Q HN 0.669 nan 8.270 nan 0.000 0.393 53 M N 2.433 122.003 119.600 -0.050 0.000 2.129 53 M HA 0.494 4.978 4.480 0.006 0.000 0.348 53 M C -1.694 174.529 176.300 -0.129 0.000 1.116 53 M CA -0.705 54.532 55.300 -0.105 0.000 1.022 53 M CB 1.423 33.936 32.600 -0.144 0.000 1.599 53 M HN 0.576 nan 8.290 nan 0.000 0.449 54 V N 5.772 125.604 119.914 -0.137 0.000 2.435 54 V HA 0.320 4.444 4.120 0.006 0.000 0.290 54 V C -0.957 175.020 176.094 -0.195 0.000 1.030 54 V CA -0.650 61.589 62.300 -0.102 0.000 0.881 54 V CB 1.177 32.975 31.823 -0.042 0.000 0.983 54 V HN 0.687 nan 8.190 nan 0.000 0.445 55 Y N 3.487 123.708 120.300 -0.131 0.000 2.359 55 Y HA 0.200 4.753 4.550 0.005 0.000 0.334 55 Y C 1.588 177.321 175.900 -0.278 0.000 1.058 55 Y CA -0.070 57.853 58.100 -0.294 0.000 1.244 55 Y CB 0.972 39.009 38.460 -0.704 0.000 1.187 55 Y HN 0.595 nan 8.280 nan 0.000 0.510 56 K N 1.590 121.983 120.400 -0.012 0.000 2.103 56 K HA -0.236 4.087 4.320 0.006 0.000 0.207 56 K C 1.829 178.484 176.600 0.091 0.000 1.048 56 K CA 1.764 58.081 56.287 0.050 0.000 0.930 56 K CB -0.242 32.320 32.500 0.103 0.000 0.716 56 K HN 0.863 nan 8.250 nan 0.000 0.444 57 H N -1.010 118.195 119.070 0.225 0.000 2.518 57 H HA 0.027 4.586 4.556 0.005 0.000 0.292 57 H C 1.415 176.813 175.328 0.116 0.000 1.068 57 H CA 0.912 57.055 56.048 0.157 0.000 1.275 57 H CB 0.019 29.864 29.762 0.137 0.000 1.375 57 H HN 0.159 nan 8.280 nan 0.000 0.563 58 A N 1.351 124.295 122.820 0.208 0.000 2.308 58 A HA 0.287 4.611 4.320 0.006 0.000 0.217 58 A C 0.970 178.629 177.584 0.125 0.000 1.216 58 A CA -0.421 51.740 52.037 0.208 0.000 0.864 58 A CB 0.064 19.173 19.000 0.183 0.000 0.902 58 A HN 0.247 nan 8.150 nan 0.000 0.499 59 I N 0.737 121.368 120.570 0.102 0.000 2.396 59 I HA 0.158 4.331 4.170 0.006 0.000 0.292 59 I C 1.509 177.679 176.117 0.089 0.000 0.999 59 I CA -0.073 61.279 61.300 0.087 0.000 1.310 59 I CB 1.981 40.019 38.000 0.064 0.000 1.404 59 I HN 0.314 nan 8.210 nan 0.000 0.496 60 S N 2.726 118.484 115.700 0.096 0.000 2.444 60 S HA 0.131 4.604 4.470 0.006 0.000 0.223 60 S C 0.726 175.364 174.600 0.063 0.000 1.054 60 S CA 0.395 58.641 58.200 0.076 0.000 0.947 60 S CB 0.200 63.446 63.200 0.076 0.000 0.850 60 S HN 0.743 nan 8.310 nan 0.000 0.527 61 T N -0.678 113.938 114.554 0.103 0.000 2.900 61 T HA 0.726 5.079 4.350 0.006 0.000 0.303 61 T C -1.301 173.490 174.700 0.152 0.000 1.142 61 T CA -0.780 61.374 62.100 0.090 0.000 1.007 61 T CB 1.908 70.803 68.868 0.046 0.000 1.156 61 T HN 0.115 nan 8.240 nan 0.000 0.490 62 V N 2.280 122.264 119.914 0.118 0.000 2.378 62 V HA 0.541 4.664 4.120 0.006 0.000 0.288 62 V C -0.507 175.690 176.094 0.172 0.000 1.016 62 V CA -0.718 61.668 62.300 0.143 0.000 0.840 62 V CB 1.548 33.450 31.823 0.131 0.000 0.994 62 V HN 0.890 nan 8.190 nan 0.000 0.431 63 V N 7.572 127.601 119.914 0.190 0.000 2.313 63 V HA 0.365 4.488 4.120 0.006 0.000 0.278 63 V C -2.371 173.798 176.094 0.125 0.000 1.017 63 V CA -1.960 60.443 62.300 0.171 0.000 0.823 63 V CB 1.470 33.422 31.823 0.215 0.000 1.010 63 V HN 0.690 nan 8.190 nan 0.000 0.443 64 P HA 0.125 nan 4.420 nan 0.000 0.271 64 P C 1.032 178.354 177.300 0.037 0.000 1.218 64 P CA -0.060 63.063 63.100 0.038 0.000 0.780 64 P CB 0.755 32.452 31.700 -0.005 0.000 0.901 65 S N 2.487 118.196 115.700 0.016 0.000 2.447 65 S HA -0.121 4.353 4.470 0.006 0.000 0.233 65 S C 0.653 175.260 174.600 0.012 0.000 1.006 65 S CA 0.487 58.697 58.200 0.017 0.000 0.957 65 S CB -0.542 62.661 63.200 0.005 0.000 0.773 65 S HN 0.624 nan 8.310 nan 0.000 0.507 66 R N 0.496 120.997 120.500 0.002 0.000 2.668 66 R HA 0.586 4.929 4.340 0.006 0.000 0.272 66 R C -3.448 172.849 176.300 -0.005 0.000 1.019 66 R CA -2.117 53.982 56.100 -0.001 0.000 0.894 66 R CB 0.495 30.789 30.300 -0.010 0.000 1.228 66 R HN -0.059 nan 8.270 nan 0.000 0.460 67 P HA -0.018 nan 4.420 nan 0.000 0.267 67 P C -0.371 176.919 177.300 -0.017 0.000 1.200 67 P CA -0.308 62.802 63.100 0.017 0.000 0.772 67 P CB 0.751 32.467 31.700 0.027 0.000 0.855 68 V N 3.746 123.644 119.914 -0.026 0.000 2.481 68 V HA 0.341 4.464 4.120 0.006 0.000 0.286 68 V C 0.925 177.007 176.094 -0.021 0.000 1.042 68 V CA -0.486 61.756 62.300 -0.097 0.000 0.928 68 V CB 1.000 32.624 31.823 -0.332 0.000 0.986 68 V HN 0.540 nan 8.190 nan 0.000 0.462 69 R N 4.291 124.772 120.500 -0.032 0.000 2.265 69 R HA 0.629 4.972 4.340 0.006 0.000 0.328 69 R C -0.898 175.401 176.300 -0.001 0.000 0.969 69 R CA -0.487 55.611 56.100 -0.003 0.000 0.832 69 R CB 0.763 31.060 30.300 -0.005 0.000 1.139 69 R HN 0.715 nan 8.270 nan 0.000 0.457 70 L N 0.000 121.238 121.223 0.025 0.000 2.949 70 L HA 0.000 4.343 4.340 0.006 0.000 0.249 70 L CA 0.000 54.859 54.840 0.032 0.000 0.813 70 L CB 0.000 42.097 42.059 0.063 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502