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 2g2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 K N 0.880 121.299 120.400 0.033 0.000 2.152 3 K HA -0.014 4.305 4.320 -0.002 0.000 0.206 3 K C 1.825 178.461 176.600 0.060 0.000 1.048 3 K CA 2.032 58.341 56.287 0.037 0.000 0.933 3 K CB -1.164 31.352 32.500 0.028 0.000 0.721 3 K HN 0.791 nan 8.250 nan 0.000 0.447 4 G N 1.127 109.973 108.800 0.077 0.000 2.443 4 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 4 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 4 G C 1.341 176.380 174.900 0.232 0.000 1.131 4 G CA 0.866 46.047 45.100 0.136 0.000 0.775 4 G HN 0.658 nan 8.290 nan 0.000 0.547 5 E N 0.386 120.689 120.200 0.171 0.000 2.274 5 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 5 E C 1.984 178.704 176.600 0.200 0.000 0.996 5 E CA 0.680 57.205 56.400 0.209 0.000 0.840 5 E CB -0.097 29.648 29.700 0.075 0.000 0.772 5 E HN 0.295 nan 8.360 nan 0.000 0.491 6 E N 0.601 120.868 120.200 0.112 0.000 2.265 6 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 6 E C 1.970 178.593 176.600 0.039 0.000 0.996 6 E CA 0.601 57.040 56.400 0.064 0.000 0.832 6 E CB -0.039 29.680 29.700 0.031 0.000 0.756 6 E HN 0.481 nan 8.360 nan 0.000 0.491 7 L N -0.690 120.550 121.223 0.028 0.000 2.456 7 L HA -0.071 4.268 4.340 -0.002 0.000 0.224 7 L C 1.217 177.863 176.870 -0.372 0.000 1.148 7 L CA 0.616 55.345 54.840 -0.185 0.000 0.825 7 L CB -0.173 41.702 42.059 -0.306 0.000 0.937 7 L HN 0.029 nan 8.230 nan 0.000 0.450 8 F N -1.733 118.214 119.950 -0.005 0.000 2.683 8 F HA 0.053 4.580 4.527 0.001 0.000 0.306 8 F C 2.158 177.950 175.800 -0.014 0.000 1.102 8 F CA 0.106 58.102 58.000 -0.006 0.000 1.244 8 F CB -0.052 38.943 39.000 -0.009 0.000 1.029 8 F HN -0.024 nan 8.300 nan 0.000 0.545 9 T N -2.628 111.984 114.554 0.097 0.000 3.072 9 T HA 0.259 4.608 4.350 -0.002 0.000 0.266 9 T C 1.163 175.887 174.700 0.039 0.000 1.127 9 T CA 0.721 62.852 62.100 0.051 0.000 1.107 9 T CB -0.165 68.719 68.868 0.028 0.000 0.910 9 T HN 0.187 nan 8.240 nan 0.000 0.513 10 G N 0.413 109.236 108.800 0.038 0.000 3.175 10 G HA2 0.569 4.528 3.960 -0.002 0.000 0.255 10 G HA3 0.569 4.528 3.960 -0.002 0.000 0.255 10 G C -1.124 173.811 174.900 0.057 0.000 1.352 10 G CA -0.790 44.337 45.100 0.045 0.000 1.037 10 G HN 0.198 nan 8.290 nan 0.000 0.556 11 V N 0.220 120.165 119.914 0.051 0.000 2.508 11 V HA 0.369 4.488 4.120 -0.002 0.000 0.281 11 V C -0.089 176.012 176.094 0.012 0.000 1.041 11 V CA -0.234 62.095 62.300 0.049 0.000 1.016 11 V CB 1.022 32.870 31.823 0.041 0.000 0.984 11 V HN 0.371 nan 8.190 nan 0.000 0.478 12 V N 7.805 127.727 119.914 0.014 0.000 2.448 12 V HA 0.415 4.534 4.120 -0.002 0.000 0.295 12 V C -2.204 173.887 176.094 -0.006 0.000 1.025 12 V CA -1.833 60.451 62.300 -0.027 0.000 0.859 12 V CB 2.059 33.838 31.823 -0.074 0.000 0.988 12 V HN 0.748 nan 8.190 nan 0.000 0.431 13 P HA 0.426 nan 4.420 nan 0.000 0.275 13 P C -0.876 176.423 177.300 -0.001 0.000 1.228 13 P CA -0.041 63.052 63.100 -0.011 0.000 0.786 13 P CB 1.033 32.722 31.700 -0.018 0.000 0.927 14 I N 2.133 122.705 120.570 0.003 0.000 2.545 14 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 14 I C -0.166 175.956 176.117 0.009 0.000 1.040 14 I CA -0.895 60.417 61.300 0.020 0.000 1.068 14 I CB 1.854 39.875 38.000 0.036 0.000 1.251 14 I HN 0.062 nan 8.210 nan 0.000 0.424 15 L N 6.112 127.352 121.223 0.029 0.000 2.362 15 L HA 0.725 5.064 4.340 -0.002 0.000 0.271 15 L C -1.007 175.907 176.870 0.074 0.000 1.002 15 L CA -0.987 53.874 54.840 0.036 0.000 0.818 15 L CB 2.317 44.394 42.059 0.030 0.000 1.298 15 L HN 0.237 nan 8.230 nan 0.000 0.420 16 V N 1.757 121.736 119.914 0.108 0.000 2.638 16 V HA 0.521 4.640 4.120 -0.002 0.000 0.306 16 V C -0.728 175.462 176.094 0.160 0.000 1.052 16 V CA -0.657 61.745 62.300 0.170 0.000 0.885 16 V CB 2.189 34.206 31.823 0.323 0.000 0.999 16 V HN 0.644 nan 8.190 nan 0.000 0.424 17 E N 4.215 124.487 120.200 0.120 0.000 2.246 17 E HA 0.568 4.917 4.350 -0.002 0.000 0.266 17 E C -1.376 175.265 176.600 0.067 0.000 0.880 17 E CA -0.474 55.983 56.400 0.095 0.000 0.762 17 E CB 3.213 32.950 29.700 0.062 0.000 1.180 17 E HN 0.631 nan 8.360 nan 0.000 0.416 18 L N 2.351 123.609 121.223 0.058 0.000 2.386 18 L HA 0.516 4.855 4.340 -0.002 0.000 0.271 18 L C -1.309 175.516 176.870 -0.076 0.000 0.993 18 L CA -0.578 54.260 54.840 -0.003 0.000 0.819 18 L CB 1.608 43.677 42.059 0.016 0.000 1.294 18 L HN 0.225 nan 8.230 nan 0.000 0.414 19 D N 3.574 123.891 120.400 -0.139 0.000 2.375 19 D HA 0.666 5.305 4.640 -0.002 0.000 0.247 19 D C -0.382 175.685 176.300 -0.388 0.000 1.061 19 D CA -0.033 53.825 54.000 -0.238 0.000 0.834 19 D CB 2.230 42.943 40.800 -0.146 0.000 1.247 19 D HN 0.739 nan 8.370 nan 0.000 0.489 20 G N 0.448 108.794 108.800 -0.757 0.000 2.574 20 G HA2 0.503 4.462 3.960 -0.002 0.000 0.299 20 G HA3 0.503 4.462 3.960 -0.002 0.000 0.299 20 G C -1.479 173.035 174.900 -0.644 0.000 1.298 20 G CA -0.512 44.010 45.100 -0.964 0.000 0.952 20 G HN 0.294 nan 8.290 nan 0.000 0.477 21 D N 0.458 120.717 120.400 -0.235 0.000 2.478 21 D HA 0.364 5.003 4.640 -0.002 0.000 0.240 21 D C -1.271 175.096 176.300 0.113 0.000 1.364 21 D CA -0.259 53.735 54.000 -0.009 0.000 0.987 21 D CB 1.814 42.593 40.800 -0.036 0.000 1.328 21 D HN 0.188 nan 8.370 nan 0.000 0.584 22 V N 4.556 124.622 119.914 0.253 0.000 2.350 22 V HA 0.318 4.437 4.120 -0.002 0.000 0.285 22 V C 0.275 176.492 176.094 0.204 0.000 1.014 22 V CA -0.804 61.620 62.300 0.205 0.000 0.831 22 V CB 1.109 33.058 31.823 0.211 0.000 1.000 22 V HN 0.661 nan 8.190 nan 0.000 0.433 23 N N 4.194 122.965 118.700 0.118 0.000 2.721 23 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 23 N C 1.194 176.697 175.510 -0.012 0.000 1.072 23 N CA 1.794 54.891 53.050 0.078 0.000 0.710 23 N CB -1.032 37.532 38.487 0.128 0.000 0.993 23 N HN 1.434 nan 8.380 nan 0.000 0.547 24 G N -1.872 106.919 108.800 -0.016 0.000 2.199 24 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.254 24 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.254 24 G C -0.226 174.610 174.900 -0.106 0.000 0.982 24 G CA 0.360 45.409 45.100 -0.085 0.000 0.632 24 G HN 0.673 nan 8.290 nan 0.000 0.529 25 H N 1.743 120.849 119.070 0.060 0.000 3.015 25 H HA 0.306 4.861 4.556 -0.002 0.000 0.268 25 H C 0.580 176.018 175.328 0.183 0.000 1.113 25 H CA 0.337 56.438 56.048 0.088 0.000 1.479 25 H CB 0.416 30.210 29.762 0.053 0.000 1.493 25 H HN 0.373 nan 8.280 nan 0.000 0.486 26 K N 3.841 124.370 120.400 0.215 0.000 2.143 26 K HA 0.396 4.715 4.320 -0.002 0.000 0.272 26 K C -0.378 176.376 176.600 0.258 0.000 1.001 26 K CA -0.414 55.961 56.287 0.147 0.000 0.915 26 K CB 1.146 33.668 32.500 0.036 0.000 1.047 26 K HN 0.394 nan 8.250 nan 0.000 0.458 27 F N -2.357 117.591 119.950 -0.003 0.000 2.713 27 F HA 0.558 5.084 4.527 -0.001 0.000 0.311 27 F C -1.196 174.596 175.800 -0.012 0.000 1.141 27 F CA -0.997 56.993 58.000 -0.016 0.000 0.939 27 F CB 1.298 40.266 39.000 -0.053 0.000 1.325 27 F HN 0.257 nan 8.300 nan 0.000 0.453 28 S N 0.813 116.566 115.700 0.088 0.000 2.548 28 S HA 0.856 5.325 4.470 -0.002 0.000 0.286 28 S C -1.430 173.280 174.600 0.184 0.000 1.098 28 S CA -0.785 57.439 58.200 0.041 0.000 0.930 28 S CB 2.149 65.366 63.200 0.028 0.000 1.070 28 S HN 0.650 nan 8.310 nan 0.000 0.480 29 V N 1.769 121.786 119.914 0.171 0.000 2.709 29 V HA 0.721 4.840 4.120 -0.002 0.000 0.308 29 V C -0.362 175.875 176.094 0.238 0.000 1.062 29 V CA -0.594 61.864 62.300 0.263 0.000 0.901 29 V CB 1.998 34.011 31.823 0.316 0.000 1.003 29 V HN 0.827 nan 8.190 nan 0.000 0.425 30 S N 2.711 118.568 115.700 0.261 0.000 2.482 30 S HA 0.882 5.351 4.470 -0.002 0.000 0.303 30 S C -0.160 174.592 174.600 0.252 0.000 1.091 30 S CA 0.037 58.365 58.200 0.212 0.000 1.057 30 S CB 1.492 64.772 63.200 0.133 0.000 1.031 30 S HN 1.203 nan 8.310 nan 0.000 0.485 31 G N 2.552 111.477 108.800 0.208 0.000 2.563 31 G HA2 0.693 4.652 3.960 -0.002 0.000 0.302 31 G HA3 0.693 4.652 3.960 -0.002 0.000 0.302 31 G C -1.692 173.154 174.900 -0.089 0.000 1.301 31 G CA -0.701 44.396 45.100 -0.006 0.000 0.965 31 G HN 0.670 nan 8.290 nan 0.000 0.480 32 E N -0.630 119.441 120.200 -0.215 0.000 2.356 32 E HA 0.710 5.059 4.350 -0.002 0.000 0.275 32 E C -0.037 176.449 176.600 -0.190 0.000 0.904 32 E CA -0.763 55.552 56.400 -0.142 0.000 0.757 32 E CB 2.726 32.372 29.700 -0.090 0.000 1.232 32 E HN 0.953 nan 8.360 nan 0.000 0.442 33 G N 1.257 109.988 108.800 -0.115 0.000 2.441 33 G HA2 0.340 4.299 3.960 -0.002 0.000 0.225 33 G HA3 0.340 4.299 3.960 -0.002 0.000 0.225 33 G C -1.668 173.205 174.900 -0.045 0.000 1.200 33 G CA -0.544 44.497 45.100 -0.098 0.000 0.947 33 G HN 0.606 nan 8.290 nan 0.000 0.484 34 E N -1.381 118.804 120.200 -0.025 0.000 2.412 34 E HA 0.630 4.979 4.350 -0.002 0.000 0.279 34 E C -0.563 176.058 176.600 0.034 0.000 0.984 34 E CA -0.863 55.541 56.400 0.006 0.000 0.788 34 E CB 1.843 31.544 29.700 0.002 0.000 1.277 34 E HN 1.300 nan 8.360 nan 0.000 0.455 35 G N 0.322 109.160 108.800 0.064 0.000 2.563 35 G HA2 0.495 4.454 3.960 -0.002 0.000 0.302 35 G HA3 0.495 4.454 3.960 -0.002 0.000 0.302 35 G C -1.627 173.346 174.900 0.123 0.000 1.301 35 G CA -0.493 44.666 45.100 0.099 0.000 0.965 35 G HN 0.432 nan 8.290 nan 0.000 0.480 36 D N 0.894 121.379 120.400 0.142 0.000 2.363 36 D HA 0.446 5.085 4.640 -0.002 0.000 0.258 36 D C 1.123 177.517 176.300 0.156 0.000 1.259 36 D CA -0.045 54.061 54.000 0.177 0.000 0.921 36 D CB 1.206 42.148 40.800 0.236 0.000 1.201 36 D HN 0.393 nan 8.370 nan 0.000 0.524 37 A N 1.767 124.661 122.820 0.124 0.000 2.070 37 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 37 A C 1.992 179.545 177.584 -0.052 0.000 1.159 37 A CA 1.462 53.526 52.037 0.045 0.000 0.656 37 A CB -0.317 18.701 19.000 0.030 0.000 0.800 37 A HN 0.500 nan 8.150 nan 0.000 0.453 38 T N -1.069 113.401 114.554 -0.140 0.000 2.778 38 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 38 T C 0.952 175.284 174.700 -0.614 0.000 1.050 38 T CA 1.906 63.747 62.100 -0.432 0.000 1.137 38 T CB -0.411 68.065 68.868 -0.654 0.000 0.860 38 T HN 0.708 nan 8.240 nan 0.000 0.468 39 Y N -0.445 119.868 120.300 0.022 0.000 2.531 39 Y HA 0.464 5.012 4.550 -0.002 0.000 0.249 39 Y C 1.696 177.604 175.900 0.013 0.000 1.168 39 Y CA -0.637 57.472 58.100 0.015 0.000 1.226 39 Y CB -0.021 38.448 38.460 0.015 0.000 1.177 39 Y HN 0.196 nan 8.280 nan 0.000 0.527 40 G N 1.405 110.252 108.800 0.079 0.000 2.258 40 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.274 40 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.274 40 G C 0.172 175.120 174.900 0.079 0.000 1.021 40 G CA 0.545 45.680 45.100 0.057 0.000 0.798 40 G HN 0.377 nan 8.290 nan 0.000 0.507 41 K N -0.272 120.197 120.400 0.114 0.000 2.244 41 K HA 0.745 5.064 4.320 -0.002 0.000 0.260 41 K C -0.212 176.438 176.600 0.083 0.000 0.951 41 K CA -0.908 55.438 56.287 0.099 0.000 0.826 41 K CB 0.701 33.272 32.500 0.118 0.000 1.108 41 K HN 0.147 nan 8.250 nan 0.000 0.433 42 L N 3.254 124.515 121.223 0.063 0.000 2.385 42 L HA 0.460 4.799 4.340 -0.002 0.000 0.273 42 L C -0.661 176.229 176.870 0.033 0.000 0.990 42 L CA -0.787 54.087 54.840 0.056 0.000 0.821 42 L CB 2.331 44.432 42.059 0.069 0.000 1.279 42 L HN 0.765 nan 8.230 nan 0.000 0.412 43 T N 1.517 116.076 114.554 0.009 0.000 2.840 43 T HA 0.800 5.149 4.350 -0.002 0.000 0.287 43 T C -0.724 173.931 174.700 -0.076 0.000 0.991 43 T CA -0.650 61.435 62.100 -0.024 0.000 0.964 43 T CB 1.287 70.137 68.868 -0.030 0.000 0.954 43 T HN 0.332 nan 8.240 nan 0.000 0.438 44 L N 1.918 123.061 121.223 -0.134 0.000 2.434 44 L HA 0.672 5.011 4.340 -0.002 0.000 0.260 44 L C -0.593 175.997 176.870 -0.467 0.000 0.983 44 L CA -1.005 53.629 54.840 -0.344 0.000 0.820 44 L CB 2.866 44.662 42.059 -0.437 0.000 1.361 44 L HN 0.646 nan 8.230 nan 0.000 0.410 45 K N 2.001 122.051 120.400 -0.583 0.000 2.345 45 K HA 0.673 4.992 4.320 -0.002 0.000 0.255 45 K C -1.802 174.423 176.600 -0.626 0.000 0.934 45 K CA -0.408 55.597 56.287 -0.470 0.000 0.801 45 K CB 1.385 33.740 32.500 -0.242 0.000 1.137 45 K HN 0.327 nan 8.250 nan 0.000 0.424 46 F N 4.267 124.145 119.950 -0.120 0.000 2.508 46 F HA 0.526 5.052 4.527 -0.001 0.000 0.325 46 F C 0.068 175.834 175.800 -0.057 0.000 1.090 46 F CA -1.067 56.904 58.000 -0.048 0.000 0.945 46 F CB 1.451 40.451 39.000 -0.000 0.000 1.156 46 F HN 0.135 nan 8.300 nan 0.000 0.463 47 I N 2.054 122.804 120.570 0.298 0.000 2.498 47 I HA 0.159 4.328 4.170 -0.002 0.000 0.290 47 I C -0.662 175.704 176.117 0.415 0.000 1.032 47 I CA -0.667 60.804 61.300 0.284 0.000 1.073 47 I CB 1.721 39.815 38.000 0.156 0.000 1.251 47 I HN 0.619 nan 8.210 nan 0.000 0.426 48 C N 6.120 125.701 119.300 0.469 0.000 2.540 48 C HA 0.214 4.673 4.460 -0.002 0.000 0.377 48 C C 1.835 176.948 174.990 0.206 0.000 1.274 48 C CA -0.062 59.144 59.018 0.314 0.000 1.718 48 C CB -0.860 27.008 27.740 0.214 0.000 2.391 48 C HN 0.967 nan 8.230 nan 0.000 0.565 49 T N 0.788 115.447 114.554 0.176 0.000 3.100 49 T HA -0.046 4.303 4.350 -0.002 0.000 0.253 49 T C 1.223 175.984 174.700 0.102 0.000 1.118 49 T CA 1.167 63.342 62.100 0.125 0.000 1.058 49 T CB -0.331 68.601 68.868 0.107 0.000 0.953 49 T HN 0.840 nan 8.240 nan 0.000 0.515 50 T N -2.598 112.024 114.554 0.112 0.000 3.040 50 T HA 0.631 4.980 4.350 -0.002 0.000 0.250 50 T C 1.291 176.039 174.700 0.079 0.000 1.058 50 T CA 0.245 62.401 62.100 0.093 0.000 0.988 50 T CB 0.348 69.284 68.868 0.112 0.000 0.993 50 T HN 0.767 nan 8.240 nan 0.000 0.519 51 G N 1.530 110.378 108.800 0.079 0.000 2.130 51 G HA2 0.024 3.983 3.960 -0.002 0.000 0.151 51 G HA3 0.024 3.983 3.960 -0.002 0.000 0.151 51 G C -1.323 173.607 174.900 0.049 0.000 1.173 51 G CA -0.490 44.646 45.100 0.060 0.000 1.278 51 G HN 0.519 nan 8.290 nan 0.000 0.479 52 K N 0.612 121.019 120.400 0.011 0.000 2.205 52 K HA 0.594 4.913 4.320 -0.002 0.000 0.279 52 K C -0.318 176.201 176.600 -0.134 0.000 1.027 52 K CA -0.661 55.607 56.287 -0.032 0.000 0.932 52 K CB 1.201 33.676 32.500 -0.042 0.000 1.032 52 K HN 0.470 nan 8.250 nan 0.000 0.466 53 L N 7.164 128.237 121.223 -0.250 0.000 2.410 53 L HA 0.158 4.497 4.340 -0.002 0.000 0.273 53 L C -1.688 174.854 176.870 -0.547 0.000 1.144 53 L CA -1.039 53.469 54.840 -0.552 0.000 0.863 53 L CB 0.918 42.433 42.059 -0.907 0.000 1.140 53 L HN 0.657 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.249 54 P C -0.520 176.472 177.300 -0.513 0.000 1.229 54 P CA 0.377 63.157 63.100 -0.533 0.000 0.788 54 P CB 0.110 31.513 31.700 -0.495 0.000 1.072 55 V N -4.667 114.901 119.914 -0.576 0.000 3.078 55 V HA 0.715 4.834 4.120 -0.002 0.000 0.311 55 V C -3.202 172.651 176.094 -0.402 0.000 1.138 55 V CA -3.217 58.833 62.300 -0.416 0.000 1.007 55 V CB 1.364 32.971 31.823 -0.360 0.000 1.045 55 V HN -0.340 nan 8.190 nan 0.000 0.432 56 P HA 0.234 nan 4.420 nan 0.000 0.271 56 P C -0.096 177.111 177.300 -0.155 0.000 1.216 56 P CA 0.160 63.161 63.100 -0.165 0.000 0.771 56 P CB 0.413 32.073 31.700 -0.065 0.000 0.864 57 W N 3.902 125.151 121.300 -0.085 0.000 2.321 57 W HA -0.154 4.504 4.660 -0.002 0.000 0.306 57 W C -0.630 175.849 176.519 -0.067 0.000 1.217 57 W CA 1.419 58.718 57.345 -0.075 0.000 1.257 57 W CB -2.388 27.047 29.460 -0.043 0.000 1.145 57 W HN 0.546 nan 8.180 nan 0.000 0.509 58 P HA -0.191 nan 4.420 nan 0.000 0.219 58 P C 1.588 178.916 177.300 0.048 0.000 1.146 58 P CA 2.673 65.831 63.100 0.096 0.000 0.808 58 P CB -0.543 31.197 31.700 0.066 0.000 0.779 59 T N -3.788 110.774 114.554 0.013 0.000 3.072 59 T HA -0.008 4.341 4.350 -0.002 0.000 0.266 59 T C 1.432 176.125 174.700 -0.011 0.000 1.127 59 T CA 0.768 62.861 62.100 -0.011 0.000 1.107 59 T CB -0.905 67.939 68.868 -0.040 0.000 0.910 59 T HN 0.080 nan 8.240 nan 0.000 0.513 60 L N 0.323 121.542 121.223 -0.006 0.000 2.640 60 L HA 0.263 4.602 4.340 -0.002 0.000 0.230 60 L C 2.396 179.247 176.870 -0.031 0.000 1.123 60 L CA -0.138 54.692 54.840 -0.016 0.000 0.900 60 L CB -0.041 41.998 42.059 -0.032 0.000 1.146 60 L HN 0.120 nan 8.230 nan 0.000 0.484 61 V N 0.539 120.451 119.914 -0.002 0.000 2.287 61 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 61 V C 2.750 178.842 176.094 -0.002 0.000 1.053 61 V CA 2.716 65.012 62.300 -0.007 0.000 1.027 61 V CB -0.903 30.940 31.823 0.034 0.000 0.646 61 V HN 0.661 nan 8.190 nan 0.000 0.447 62 T N -3.392 111.166 114.554 0.007 0.000 2.915 62 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 62 T C 1.697 176.403 174.700 0.011 0.000 1.071 62 T CA 1.782 63.891 62.100 0.014 0.000 1.132 62 T CB -0.457 68.419 68.868 0.013 0.000 0.878 62 T HN 0.466 nan 8.240 nan 0.000 0.479 63 T N 1.787 116.339 114.554 -0.003 0.000 2.894 63 T HA 0.290 4.639 4.350 -0.002 0.000 0.258 63 T C 1.737 176.436 174.700 -0.002 0.000 1.043 63 T CA 0.649 62.749 62.100 -0.001 0.000 1.141 63 T CB -0.213 68.653 68.868 -0.003 0.000 0.873 63 T HN 0.287 nan 8.240 nan 0.000 0.449 64 L N 0.207 121.395 121.223 -0.058 0.000 2.477 64 L HA 0.324 4.663 4.340 -0.002 0.000 0.220 64 L C 1.575 178.496 176.870 0.086 0.000 1.106 64 L CA -0.196 54.586 54.840 -0.098 0.000 0.851 64 L CB -0.212 41.482 42.059 -0.609 0.000 0.994 64 L HN 0.207 nan 8.230 nan 0.000 0.462 65 G N 0.000 108.852 108.800 0.087 0.000 5.446 65 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 65 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 65 G CA 0.000 45.225 45.100 0.208 0.000 0.502 65 G HN 0.000 nan 8.290 nan 0.000 0.925