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 1wlv_1_B DATA FIRST_RESID 2 DATA SEQUENCE RDPFMEALGL KVLHLAPGEA VVAGEVRADH LNLHGTAHGG FLYALADSAF DATA SEQUENCE ALASNTRGPA VALSCRMDYF RPLGAGARVE ARAVEVNLSR RTATYRVEVV DATA SEQUENCE SEGKLVALFT GTVFRL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.305 176.300 0.008 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 D N 5.696 126.106 120.400 0.016 0.000 2.462 3 D HA 0.297 4.936 4.640 -0.001 0.000 0.245 3 D C -1.960 174.378 176.300 0.063 0.000 1.122 3 D CA -1.951 52.072 54.000 0.038 0.000 0.864 3 D CB 2.241 43.062 40.800 0.035 0.000 1.098 3 D HN 0.218 nan 8.370 nan 0.000 0.541 4 P HA -0.136 nan 4.420 nan 0.000 0.215 4 P C 1.327 178.725 177.300 0.162 0.000 1.157 4 P CA 0.690 63.850 63.100 0.100 0.000 0.874 4 P CB 0.083 31.839 31.700 0.094 0.000 0.790 5 F N -0.630 119.331 119.950 0.019 0.000 2.134 5 F HA -0.125 4.403 4.527 0.000 0.000 0.299 5 F C 2.237 178.058 175.800 0.034 0.000 1.097 5 F CA 1.430 59.448 58.000 0.030 0.000 1.264 5 F CB -0.855 38.163 39.000 0.029 0.000 1.001 5 F HN -0.205 nan 8.300 nan 0.000 0.479 6 M N -0.190 119.433 119.600 0.038 0.000 2.080 6 M HA -0.250 4.229 4.480 -0.001 0.000 0.260 6 M C 2.081 178.340 176.300 -0.069 0.000 1.068 6 M CA 2.023 57.281 55.300 -0.071 0.000 1.109 6 M CB -0.617 31.971 32.600 -0.020 0.000 1.342 6 M HN 0.151 nan 8.290 nan 0.000 0.405 7 E N 0.220 120.410 120.200 -0.015 0.000 2.106 7 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 7 E C 2.073 178.669 176.600 -0.006 0.000 0.984 7 E CA 1.147 57.545 56.400 -0.002 0.000 0.806 7 E CB -0.165 29.544 29.700 0.016 0.000 0.750 7 E HN 0.516 nan 8.360 nan 0.000 0.458 8 A N 1.186 123.995 122.820 -0.018 0.000 1.972 8 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 8 A C 2.052 179.622 177.584 -0.024 0.000 1.169 8 A CA 0.972 53.002 52.037 -0.012 0.000 0.635 8 A CB -0.388 18.625 19.000 0.023 0.000 0.810 8 A HN 0.146 nan 8.150 nan 0.000 0.446 9 L N -1.230 119.931 121.223 -0.103 0.000 2.591 9 L HA 0.197 4.537 4.340 -0.001 0.000 0.228 9 L C 1.588 178.555 176.870 0.162 0.000 1.133 9 L CA 0.445 55.307 54.840 0.037 0.000 0.880 9 L CB -0.318 41.624 42.059 -0.196 0.000 1.033 9 L HN 0.572 nan 8.230 nan 0.000 0.450 10 G N 0.910 109.756 108.800 0.076 0.000 2.153 10 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 10 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 10 G C 0.205 175.147 174.900 0.069 0.000 0.994 10 G CA -0.090 45.060 45.100 0.084 0.000 0.698 10 G HN 0.261 nan 8.290 nan 0.000 0.521 11 L N -0.003 121.235 121.223 0.024 0.000 2.371 11 L HA 0.519 4.858 4.340 -0.001 0.000 0.272 11 L C 0.366 177.231 176.870 -0.008 0.000 1.124 11 L CA -0.366 54.470 54.840 -0.006 0.000 0.816 11 L CB 0.822 42.837 42.059 -0.073 0.000 1.129 11 L HN -0.076 nan 8.230 nan 0.000 0.448 12 K N 2.418 122.815 120.400 -0.005 0.000 2.316 12 K HA 0.449 4.769 4.320 -0.001 0.000 0.251 12 K C -0.962 175.632 176.600 -0.011 0.000 0.934 12 K CA -0.794 55.491 56.287 -0.003 0.000 0.802 12 K CB 2.564 35.069 32.500 0.009 0.000 1.171 12 K HN 0.204 nan 8.250 nan 0.000 0.426 13 V N 4.894 124.801 119.914 -0.012 0.000 2.389 13 V HA 0.108 4.227 4.120 -0.001 0.000 0.264 13 V C 1.596 177.695 176.094 0.008 0.000 1.049 13 V CA -0.096 62.196 62.300 -0.014 0.000 0.932 13 V CB 0.214 32.021 31.823 -0.027 0.000 1.011 13 V HN 0.629 nan 8.190 nan 0.000 0.475 14 L N 3.506 124.745 121.223 0.027 0.000 2.307 14 L HA 0.264 4.604 4.340 -0.001 0.000 0.211 14 L C 0.644 177.591 176.870 0.129 0.000 1.099 14 L CA 0.637 55.512 54.840 0.057 0.000 0.816 14 L CB -0.033 42.055 42.059 0.049 0.000 0.952 14 L HN 0.756 nan 8.230 nan 0.000 0.455 15 H N -0.771 118.289 119.070 -0.017 0.000 3.112 15 H HA 0.570 5.125 4.556 -0.001 0.000 0.347 15 H C -1.813 173.504 175.328 -0.018 0.000 1.188 15 H CA -0.859 55.181 56.048 -0.013 0.000 1.240 15 H CB 1.698 31.456 29.762 -0.008 0.000 1.920 15 H HN -0.179 nan 8.280 nan 0.000 0.535 16 L N 3.891 124.775 121.223 -0.566 0.000 2.470 16 L HA 0.912 5.252 4.340 -0.001 0.000 0.268 16 L C -1.491 175.094 176.870 -0.475 0.000 0.964 16 L CA 0.173 54.789 54.840 -0.373 0.000 0.839 16 L CB 1.424 43.363 42.059 -0.200 0.000 1.276 16 L HN 0.860 nan 8.230 nan 0.000 0.403 17 A N 4.597 127.247 122.820 -0.282 0.000 2.593 17 A HA 0.914 5.233 4.320 -0.001 0.000 0.290 17 A C -2.940 174.617 177.584 -0.045 0.000 1.126 17 A CA -1.532 50.415 52.037 -0.150 0.000 0.695 17 A CB 1.315 20.282 19.000 -0.054 0.000 1.290 17 A HN 0.492 nan 8.150 nan 0.000 0.414 18 P HA 0.220 nan 4.420 nan 0.000 0.256 18 P C 0.993 178.324 177.300 0.052 0.000 1.173 18 P CA 2.521 65.629 63.100 0.014 0.000 0.768 18 P CB 0.236 31.946 31.700 0.016 0.000 0.758 19 G N 1.871 110.721 108.800 0.082 0.000 2.166 19 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 19 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 19 G C 0.047 175.072 174.900 0.209 0.000 0.986 19 G CA 0.217 45.432 45.100 0.192 0.000 0.683 19 G HN 0.621 nan 8.290 nan 0.000 0.527 20 E N -0.737 119.525 120.200 0.104 0.000 2.383 20 E HA 0.751 5.100 4.350 -0.001 0.000 0.275 20 E C -0.728 175.893 176.600 0.034 0.000 0.918 20 E CA -0.356 56.104 56.400 0.101 0.000 0.764 20 E CB 1.942 31.717 29.700 0.125 0.000 1.252 20 E HN 1.192 nan 8.360 nan 0.000 0.449 21 A N 1.822 124.669 122.820 0.044 0.000 2.594 21 A HA 0.573 4.893 4.320 -0.001 0.000 0.296 21 A C -1.808 175.795 177.584 0.033 0.000 1.061 21 A CA -0.525 51.516 52.037 0.007 0.000 0.689 21 A CB 1.730 20.693 19.000 -0.063 0.000 1.280 21 A HN 0.254 nan 8.150 nan 0.000 0.406 22 V N 1.661 121.602 119.914 0.045 0.000 2.525 22 V HA 0.593 4.713 4.120 -0.001 0.000 0.299 22 V C -0.668 175.428 176.094 0.003 0.000 1.034 22 V CA -0.511 61.809 62.300 0.034 0.000 0.863 22 V CB 1.557 33.422 31.823 0.071 0.000 0.999 22 V HN 0.801 nan 8.190 nan 0.000 0.423 23 V N 3.690 123.584 119.914 -0.033 0.000 2.604 23 V HA 0.943 5.063 4.120 -0.001 0.000 0.305 23 V C 0.180 176.247 176.094 -0.045 0.000 1.043 23 V CA -0.357 61.913 62.300 -0.049 0.000 0.888 23 V CB 1.884 33.652 31.823 -0.090 0.000 0.995 23 V HN 1.020 nan 8.190 nan 0.000 0.429 24 A N 2.761 125.566 122.820 -0.025 0.000 2.423 24 A HA 1.068 5.387 4.320 -0.001 0.000 0.304 24 A C -0.041 177.551 177.584 0.013 0.000 1.104 24 A CA -0.028 52.006 52.037 -0.006 0.000 0.757 24 A CB 2.170 21.177 19.000 0.011 0.000 1.313 24 A HN 1.396 nan 8.150 nan 0.000 0.423 25 G N -0.737 108.094 108.800 0.051 0.000 2.554 25 G HA2 0.562 4.521 3.960 -0.001 0.000 0.306 25 G HA3 0.562 4.521 3.960 -0.001 0.000 0.306 25 G C -1.658 173.335 174.900 0.156 0.000 1.320 25 G CA -0.148 45.020 45.100 0.115 0.000 0.800 25 G HN 0.887 nan 8.290 nan 0.000 0.481 26 E N -0.690 119.632 120.200 0.203 0.000 2.314 26 E HA 0.530 4.879 4.350 -0.001 0.000 0.272 26 E C -1.080 175.615 176.600 0.158 0.000 0.884 26 E CA -0.705 55.788 56.400 0.156 0.000 0.753 26 E CB 2.618 32.370 29.700 0.087 0.000 1.213 26 E HN 0.299 nan 8.360 nan 0.000 0.432 27 V N 4.717 124.687 119.914 0.093 0.000 2.439 27 V HA 0.234 4.354 4.120 -0.001 0.000 0.271 27 V C 0.449 176.510 176.094 -0.056 0.000 1.040 27 V CA 0.216 62.486 62.300 -0.050 0.000 1.002 27 V CB 0.305 32.124 31.823 -0.007 0.000 1.000 27 V HN 0.619 nan 8.190 nan 0.000 0.477 28 R N 3.446 123.863 120.500 -0.139 0.000 2.797 28 R HA 0.654 4.994 4.340 -0.001 0.000 0.251 28 R C 1.449 177.562 176.300 -0.312 0.000 1.107 28 R CA -0.283 55.640 56.100 -0.295 0.000 1.084 28 R CB 0.856 30.862 30.300 -0.491 0.000 1.205 28 R HN 0.633 nan 8.270 nan 0.000 0.515 29 A N 1.153 123.831 122.820 -0.236 0.000 1.940 29 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 29 A C 1.375 178.841 177.584 -0.197 0.000 1.176 29 A CA 2.067 54.003 52.037 -0.168 0.000 0.631 29 A CB -0.604 18.323 19.000 -0.122 0.000 0.814 29 A HN 0.878 nan 8.150 nan 0.000 0.446 30 D N -1.458 118.752 120.400 -0.318 0.000 2.363 30 D HA -0.097 4.542 4.640 -0.001 0.000 0.226 30 D C 0.856 177.025 176.300 -0.218 0.000 1.020 30 D CA 0.806 54.646 54.000 -0.266 0.000 0.892 30 D CB -0.733 39.906 40.800 -0.269 0.000 0.900 30 D HN 0.768 nan 8.370 nan 0.000 0.531 31 H N -0.468 118.473 119.070 -0.215 0.000 2.652 31 H HA 0.307 4.863 4.556 -0.001 0.000 0.274 31 H C 0.575 175.831 175.328 -0.121 0.000 1.021 31 H CA -0.564 55.307 56.048 -0.294 0.000 1.187 31 H CB 0.851 30.114 29.762 -0.831 0.000 1.505 31 H HN -0.026 nan 8.280 nan 0.000 0.530 32 L N 1.840 123.076 121.223 0.021 0.000 2.439 32 L HA 0.135 4.475 4.340 -0.001 0.000 0.261 32 L C 0.408 177.342 176.870 0.105 0.000 1.153 32 L CA -0.797 54.076 54.840 0.055 0.000 0.808 32 L CB 0.557 42.620 42.059 0.007 0.000 1.126 32 L HN 0.351 nan 8.230 nan 0.000 0.460 33 N N 0.435 119.190 118.700 0.091 0.000 2.604 33 N HA 0.299 5.038 4.740 -0.001 0.000 0.297 33 N C 0.528 176.000 175.510 -0.063 0.000 1.266 33 N CA -0.820 52.261 53.050 0.052 0.000 0.961 33 N CB 0.464 38.912 38.487 -0.066 0.000 1.166 33 N HN 0.480 nan 8.380 nan 0.000 0.601 34 L N -0.954 120.148 121.223 -0.201 0.000 2.187 34 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 34 L C 1.274 178.016 176.870 -0.214 0.000 1.100 34 L CA 1.122 55.818 54.840 -0.240 0.000 0.765 34 L CB -0.586 41.277 42.059 -0.326 0.000 0.904 34 L HN 0.560 nan 8.230 nan 0.000 0.437 35 H N -0.345 118.721 119.070 -0.006 0.000 2.547 35 H HA 0.130 4.685 4.556 -0.001 0.000 0.266 35 H C 1.760 177.085 175.328 -0.004 0.000 0.988 35 H CA 0.759 56.801 56.048 -0.010 0.000 1.147 35 H CB 0.158 29.906 29.762 -0.023 0.000 1.365 35 H HN 0.419 nan 8.280 nan 0.000 0.589 36 G N 1.367 110.209 108.800 0.070 0.000 2.157 36 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 36 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 36 G C 0.641 175.572 174.900 0.052 0.000 0.979 36 G CA 0.638 45.767 45.100 0.048 0.000 0.650 36 G HN 0.641 nan 8.290 nan 0.000 0.529 37 T N -2.151 112.445 114.554 0.070 0.000 2.940 37 T HA 0.839 5.188 4.350 -0.001 0.000 0.288 37 T C 0.520 175.267 174.700 0.077 0.000 1.045 37 T CA 0.303 62.443 62.100 0.067 0.000 1.018 37 T CB 1.972 70.881 68.868 0.067 0.000 1.151 37 T HN 1.797 nan 8.240 nan 0.000 0.529 38 A N 2.105 124.984 122.820 0.098 0.000 2.566 38 A HA 0.162 4.481 4.320 -0.001 0.000 0.245 38 A C 0.606 178.304 177.584 0.189 0.000 1.056 38 A CA -0.088 52.042 52.037 0.155 0.000 0.757 38 A CB -0.759 18.381 19.000 0.234 0.000 0.979 38 A HN 0.934 nan 8.150 nan 0.000 0.508 39 H N 2.283 121.430 119.070 0.128 0.000 2.897 39 H HA 0.078 4.634 4.556 -0.001 0.000 0.347 39 H C 1.606 177.022 175.328 0.147 0.000 1.068 39 H CA 1.150 57.264 56.048 0.110 0.000 1.426 39 H CB 1.012 30.848 29.762 0.123 0.000 1.410 39 H HN 0.689 nan 8.280 nan 0.000 0.597 40 G N 3.103 111.884 108.800 -0.033 0.000 2.462 40 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 40 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 40 G C 1.614 176.774 174.900 0.433 0.000 1.121 40 G CA 0.573 45.704 45.100 0.051 0.000 0.758 40 G HN 0.708 nan 8.290 nan 0.000 0.559 41 G N 0.185 109.391 108.800 0.675 0.000 2.421 41 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.217 41 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.217 41 G C 1.508 176.643 174.900 0.391 0.000 1.143 41 G CA 0.759 46.141 45.100 0.469 0.000 0.784 41 G HN 0.366 nan 8.290 nan 0.000 0.541 42 F N 1.365 121.454 119.950 0.232 0.000 2.084 42 F HA 0.096 4.623 4.527 -0.001 0.000 0.296 42 F C 2.390 178.239 175.800 0.081 0.000 1.111 42 F CA 1.041 59.074 58.000 0.055 0.000 1.224 42 F CB -0.306 38.669 39.000 -0.042 0.000 0.991 42 F HN 0.027 nan 8.300 nan 0.000 0.471 43 L N -0.919 120.334 121.223 0.050 0.000 2.046 43 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 43 L C 2.429 179.279 176.870 -0.033 0.000 1.077 43 L CA 1.752 56.560 54.840 -0.054 0.000 0.747 43 L CB -1.127 41.070 42.059 0.231 0.000 0.896 43 L HN 0.270 nan 8.230 nan 0.000 0.432 44 Y N 0.861 121.192 120.300 0.052 0.000 2.145 44 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 44 Y C 2.535 178.418 175.900 -0.028 0.000 1.145 44 Y CA 1.286 59.425 58.100 0.065 0.000 1.148 44 Y CB -0.265 38.308 38.460 0.187 0.000 0.981 44 Y HN 0.091 nan 8.280 nan 0.000 0.507 45 A N 0.285 123.221 122.820 0.193 0.000 1.940 45 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 45 A C 2.185 179.655 177.584 -0.191 0.000 1.176 45 A CA 1.875 53.976 52.037 0.106 0.000 0.631 45 A CB -1.271 17.823 19.000 0.157 0.000 0.814 45 A HN 0.594 nan 8.150 nan 0.000 0.446 46 L N -0.260 120.727 121.223 -0.394 0.000 1.994 46 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 46 L C 2.649 179.287 176.870 -0.387 0.000 1.071 46 L CA 2.448 57.034 54.840 -0.424 0.000 0.745 46 L CB -0.963 40.776 42.059 -0.533 0.000 0.892 46 L HN 0.318 nan 8.230 nan 0.000 0.431 47 A N -0.721 121.812 122.820 -0.479 0.000 1.883 47 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 47 A C 2.114 179.101 177.584 -0.994 0.000 1.186 47 A CA 1.984 53.587 52.037 -0.723 0.000 0.624 47 A CB -1.192 17.312 19.000 -0.827 0.000 0.822 47 A HN 0.621 nan 8.150 nan 0.000 0.444 48 D N -0.652 119.187 120.400 -0.935 0.000 2.178 48 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 48 D C 2.081 178.267 176.300 -0.190 0.000 0.980 48 D CA 1.583 55.245 54.000 -0.563 0.000 0.842 48 D CB -0.011 40.617 40.800 -0.286 0.000 0.948 48 D HN 0.351 nan 8.370 nan 0.000 0.472 49 S N -0.533 115.048 115.700 -0.199 0.000 2.368 49 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 49 S C 2.074 176.583 174.600 -0.153 0.000 1.029 49 S CA 0.988 59.114 58.200 -0.124 0.000 0.988 49 S CB -0.399 62.734 63.200 -0.113 0.000 0.838 49 S HN 0.462 nan 8.310 nan 0.000 0.462 50 A N 1.095 123.798 122.820 -0.196 0.000 1.902 50 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 50 A C 1.895 179.385 177.584 -0.158 0.000 1.181 50 A CA 1.413 53.353 52.037 -0.162 0.000 0.623 50 A CB -0.845 18.058 19.000 -0.162 0.000 0.818 50 A HN 0.510 nan 8.150 nan 0.000 0.443 51 F N 1.303 121.026 119.950 -0.379 0.000 2.095 51 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 51 F C 2.429 178.025 175.800 -0.340 0.000 1.104 51 F CA 1.227 59.007 58.000 -0.366 0.000 1.232 51 F CB -0.705 38.063 39.000 -0.386 0.000 0.987 51 F HN 0.237 nan 8.300 nan 0.000 0.475 52 A N 0.904 123.465 122.820 -0.430 0.000 1.877 52 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 52 A C 2.374 179.736 177.584 -0.371 0.000 1.186 52 A CA 1.843 53.597 52.037 -0.473 0.000 0.620 52 A CB -1.220 17.651 19.000 -0.217 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.443 53 L N -0.831 120.235 121.223 -0.261 0.000 1.994 53 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 53 L C 3.154 179.885 176.870 -0.232 0.000 1.071 53 L CA 1.145 55.864 54.840 -0.201 0.000 0.745 53 L CB -0.630 41.343 42.059 -0.143 0.000 0.892 53 L HN 0.436 nan 8.230 nan 0.000 0.431 54 A N 0.314 122.967 122.820 -0.278 0.000 1.883 54 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 54 A C 2.529 179.885 177.584 -0.380 0.000 1.186 54 A CA 2.293 54.171 52.037 -0.266 0.000 0.624 54 A CB -0.840 18.017 19.000 -0.238 0.000 0.822 54 A HN 0.547 nan 8.150 nan 0.000 0.444 55 S N 0.165 115.427 115.700 -0.731 0.000 2.382 55 S HA -0.148 4.322 4.470 -0.001 0.000 0.228 55 S C 1.539 175.996 174.600 -0.237 0.000 1.027 55 S CA 1.258 59.102 58.200 -0.595 0.000 0.991 55 S CB -0.701 62.018 63.200 -0.802 0.000 0.823 55 S HN 0.622 nan 8.310 nan 0.000 0.469 56 N N 1.675 120.232 118.700 -0.239 0.000 2.521 56 N HA -0.019 4.720 4.740 -0.001 0.000 0.188 56 N C 1.492 176.950 175.510 -0.087 0.000 1.146 56 N CA 1.332 54.300 53.050 -0.137 0.000 0.893 56 N CB -0.238 38.169 38.487 -0.134 0.000 0.975 56 N HN 0.824 nan 8.380 nan 0.000 0.451 57 T N -1.505 112.999 114.554 -0.082 0.000 3.035 57 T HA 0.063 4.413 4.350 -0.001 0.000 0.268 57 T C 1.622 176.310 174.700 -0.021 0.000 1.109 57 T CA 0.464 62.535 62.100 -0.049 0.000 1.119 57 T CB 0.136 68.980 68.868 -0.040 0.000 0.900 57 T HN -0.017 nan 8.240 nan 0.000 0.503 58 R N 1.581 122.077 120.500 -0.007 0.000 2.300 58 R HA 0.478 4.817 4.340 -0.001 0.000 0.199 58 R C 1.326 177.623 176.300 -0.005 0.000 0.920 58 R CA 0.564 56.670 56.100 0.010 0.000 1.046 58 R CB -0.236 30.091 30.300 0.045 0.000 0.984 58 R HN 0.642 nan 8.270 nan 0.000 0.493 59 G N 1.371 110.160 108.800 -0.018 0.000 2.340 59 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.527 59 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.527 59 G C -3.003 171.884 174.900 -0.022 0.000 1.381 59 G CA -1.240 43.849 45.100 -0.018 0.000 1.001 59 G HN -0.158 nan 8.290 nan 0.000 0.626 60 P HA 0.424 nan 4.420 nan 0.000 0.261 60 P C -0.082 177.223 177.300 0.008 0.000 1.183 60 P CA 1.044 64.140 63.100 -0.007 0.000 0.761 60 P CB 1.117 32.822 31.700 0.008 0.000 0.785 61 A N 3.297 126.112 122.820 -0.008 0.000 2.572 61 A HA 0.679 4.998 4.320 -0.001 0.000 0.295 61 A C -0.655 176.933 177.584 0.007 0.000 1.072 61 A CA -0.608 51.440 52.037 0.018 0.000 0.691 61 A CB 1.919 20.902 19.000 -0.028 0.000 1.291 61 A HN 0.394 nan 8.150 nan 0.000 0.404 62 V N -1.020 118.943 119.914 0.082 0.000 2.735 62 V HA 0.916 5.035 4.120 -0.001 0.000 0.310 62 V C 0.368 176.535 176.094 0.122 0.000 1.061 62 V CA -0.495 61.846 62.300 0.067 0.000 0.913 62 V CB 1.059 32.922 31.823 0.068 0.000 1.005 62 V HN 2.082 nan 8.190 nan 0.000 0.428 63 A N 3.331 126.234 122.820 0.138 0.000 2.511 63 A HA 0.614 4.933 4.320 -0.001 0.000 0.242 63 A C 0.577 178.301 177.584 0.232 0.000 1.069 63 A CA -0.046 52.168 52.037 0.294 0.000 0.763 63 A CB 0.184 19.444 19.000 0.433 0.000 1.001 63 A HN 1.052 nan 8.150 nan 0.000 0.498 64 L N 1.312 122.685 121.223 0.251 0.000 2.488 64 L HA 0.243 4.582 4.340 -0.001 0.000 0.186 64 L C 1.032 177.976 176.870 0.124 0.000 1.124 64 L CA 0.674 55.614 54.840 0.166 0.000 0.838 64 L CB 0.156 42.322 42.059 0.179 0.000 1.107 64 L HN 0.671 nan 8.230 nan 0.000 0.494 65 S N -1.025 114.743 115.700 0.114 0.000 2.571 65 S HA 0.569 5.039 4.470 -0.001 0.000 0.284 65 S C -1.185 173.376 174.600 -0.065 0.000 1.128 65 S CA -0.652 57.567 58.200 0.032 0.000 0.970 65 S CB 1.294 64.501 63.200 0.012 0.000 1.039 65 S HN 0.206 nan 8.310 nan 0.000 0.485 66 C N 3.624 122.845 119.300 -0.131 0.000 2.712 66 C HA 0.750 5.210 4.460 -0.001 0.000 0.308 66 C C -0.264 174.517 174.990 -0.347 0.000 1.201 66 C CA -0.933 57.836 59.018 -0.415 0.000 1.554 66 C CB 1.555 29.039 27.740 -0.427 0.000 2.117 66 C HN 0.985 nan 8.230 nan 0.000 0.480 67 R N 1.908 122.082 120.500 -0.543 0.000 2.670 67 R HA 0.809 5.149 4.340 -0.001 0.000 0.289 67 R C -1.412 174.644 176.300 -0.406 0.000 0.965 67 R CA -0.542 55.357 56.100 -0.335 0.000 0.899 67 R CB 1.524 31.677 30.300 -0.245 0.000 1.173 67 R HN 0.750 nan 8.270 nan 0.000 0.456 68 M N 3.402 122.865 119.600 -0.229 0.000 2.151 68 M HA 0.369 4.849 4.480 -0.001 0.000 0.290 68 M C -1.955 174.091 176.300 -0.423 0.000 0.965 68 M CA -0.292 54.831 55.300 -0.294 0.000 0.930 68 M CB 1.847 34.370 32.600 -0.129 0.000 1.560 68 M HN 0.481 nan 8.290 nan 0.000 0.438 69 D N 4.535 124.634 120.400 -0.501 0.000 2.344 69 D HA 0.272 4.912 4.640 -0.001 0.000 0.239 69 D C -1.418 174.341 176.300 -0.902 0.000 1.064 69 D CA 0.137 53.842 54.000 -0.493 0.000 0.829 69 D CB 1.011 41.652 40.800 -0.265 0.000 1.129 69 D HN 0.515 nan 8.370 nan 0.000 0.506 70 Y N 1.588 121.647 120.300 -0.402 0.000 2.326 70 Y HA 0.190 4.739 4.550 -0.001 0.000 0.337 70 Y C 0.712 176.471 175.900 -0.235 0.000 1.023 70 Y CA -0.624 57.266 58.100 -0.350 0.000 1.143 70 Y CB 0.701 39.099 38.460 -0.103 0.000 1.183 70 Y HN 0.305 nan 8.280 nan 0.000 0.485 71 F N 0.220 120.275 119.950 0.175 0.000 2.577 71 F HA 0.361 4.888 4.527 -0.001 0.000 0.276 71 F C 0.331 176.189 175.800 0.097 0.000 1.032 71 F CA -0.509 57.555 58.000 0.108 0.000 1.297 71 F CB 0.213 39.253 39.000 0.068 0.000 1.061 71 F HN 0.162 nan 8.300 nan 0.000 0.680 72 R N 1.055 121.722 120.500 0.278 0.000 2.621 72 R HA 0.433 4.773 4.340 -0.001 0.000 0.284 72 R C -2.770 173.617 176.300 0.145 0.000 0.998 72 R CA -1.826 54.384 56.100 0.183 0.000 0.895 72 R CB 1.682 32.081 30.300 0.166 0.000 1.195 72 R HN -0.164 nan 8.270 nan 0.000 0.450 73 P HA 0.284 nan 4.420 nan 0.000 0.276 73 P C -0.876 176.480 177.300 0.092 0.000 1.244 73 P CA -0.351 62.801 63.100 0.087 0.000 0.801 73 P CB 1.215 32.949 31.700 0.056 0.000 1.006 74 L N 0.563 121.845 121.223 0.099 0.000 2.370 74 L HA 0.663 5.002 4.340 -0.001 0.000 0.266 74 L C 0.776 177.693 176.870 0.078 0.000 1.002 74 L CA -0.771 54.127 54.840 0.096 0.000 0.818 74 L CB 2.343 44.479 42.059 0.128 0.000 1.325 74 L HN 0.496 nan 8.230 nan 0.000 0.418 75 G N 0.440 109.277 108.800 0.061 0.000 2.552 75 G HA2 0.663 4.623 3.960 -0.001 0.000 0.324 75 G HA3 0.663 4.623 3.960 -0.001 0.000 0.324 75 G C -0.527 174.392 174.900 0.032 0.000 1.217 75 G CA -0.504 44.622 45.100 0.043 0.000 0.989 75 G HN 0.746 nan 8.290 nan 0.000 0.490 76 A N -1.298 121.529 122.820 0.011 0.000 2.531 76 A HA 0.512 4.832 4.320 -0.001 0.000 0.236 76 A C 1.598 179.184 177.584 0.002 0.000 1.062 76 A CA 1.409 53.440 52.037 -0.010 0.000 0.760 76 A CB -0.277 18.706 19.000 -0.028 0.000 0.995 76 A HN 2.579 nan 8.150 nan 0.000 0.501 77 G N 0.423 109.224 108.800 0.002 0.000 2.241 77 G HA2 0.139 4.098 3.960 -0.001 0.000 0.244 77 G HA3 0.139 4.098 3.960 -0.001 0.000 0.244 77 G C 0.673 175.592 174.900 0.032 0.000 0.998 77 G CA 0.433 45.541 45.100 0.012 0.000 0.621 77 G HN 2.280 nan 8.290 nan 0.000 0.519 78 A N 0.888 123.735 122.820 0.045 0.000 2.488 78 A HA 0.625 4.945 4.320 -0.001 0.000 0.249 78 A C 0.765 178.397 177.584 0.081 0.000 1.083 78 A CA 0.358 52.433 52.037 0.063 0.000 0.768 78 A CB 0.111 19.158 19.000 0.078 0.000 1.017 78 A HN 0.542 nan 8.150 nan 0.000 0.496 79 R N 1.085 121.627 120.500 0.070 0.000 2.308 79 R HA 0.507 4.847 4.340 -0.001 0.000 0.305 79 R C -0.574 175.774 176.300 0.080 0.000 1.053 79 R CA -0.230 55.914 56.100 0.073 0.000 0.957 79 R CB 1.452 31.782 30.300 0.051 0.000 1.022 79 R HN 0.515 nan 8.270 nan 0.000 0.461 80 V N 2.370 122.338 119.914 0.091 0.000 3.007 80 V HA 0.529 4.649 4.120 -0.001 0.000 0.311 80 V C -1.613 174.502 176.094 0.035 0.000 1.120 80 V CA -0.555 61.789 62.300 0.073 0.000 0.980 80 V CB 2.328 34.217 31.823 0.109 0.000 1.033 80 V HN 0.967 nan 8.190 nan 0.000 0.429 81 E N 4.296 124.502 120.200 0.010 0.000 2.390 81 E HA 0.864 5.214 4.350 -0.001 0.000 0.277 81 E C -1.211 175.368 176.600 -0.035 0.000 0.939 81 E CA -0.576 55.816 56.400 -0.014 0.000 0.769 81 E CB 2.062 31.763 29.700 0.001 0.000 1.251 81 E HN 1.132 nan 8.360 nan 0.000 0.450 82 A N 2.195 124.978 122.820 -0.061 0.000 2.343 82 A HA 0.753 5.073 4.320 -0.001 0.000 0.308 82 A C -1.004 176.547 177.584 -0.055 0.000 1.092 82 A CA -0.859 51.130 52.037 -0.080 0.000 0.751 82 A CB 1.259 20.163 19.000 -0.160 0.000 1.203 82 A HN 0.615 nan 8.150 nan 0.000 0.452 83 R N 2.297 122.782 120.500 -0.026 0.000 2.343 83 R HA 0.669 5.008 4.340 -0.001 0.000 0.320 83 R C -0.472 175.842 176.300 0.023 0.000 0.956 83 R CA -0.175 55.929 56.100 0.006 0.000 0.836 83 R CB 1.321 31.635 30.300 0.024 0.000 1.151 83 R HN 0.898 nan 8.270 nan 0.000 0.450 84 A N 4.511 127.354 122.820 0.038 0.000 2.274 84 A HA 0.516 4.836 4.320 -0.001 0.000 0.309 84 A C -0.508 177.180 177.584 0.175 0.000 1.226 84 A CA -0.610 51.488 52.037 0.102 0.000 0.853 84 A CB 0.923 19.957 19.000 0.057 0.000 1.146 84 A HN 0.635 nan 8.150 nan 0.000 0.518 85 V N 0.600 120.647 119.914 0.221 0.000 2.680 85 V HA 0.603 4.722 4.120 -0.001 0.000 0.309 85 V C -0.242 175.977 176.094 0.209 0.000 1.052 85 V CA -0.848 61.568 62.300 0.192 0.000 0.908 85 V CB 1.536 33.421 31.823 0.104 0.000 1.001 85 V HN 0.918 nan 8.190 nan 0.000 0.431 86 E N 2.248 122.511 120.200 0.105 0.000 2.257 86 E HA 0.370 4.720 4.350 -0.001 0.000 0.278 86 E C 0.084 176.568 176.600 -0.193 0.000 1.049 86 E CA -0.227 56.018 56.400 -0.259 0.000 0.876 86 E CB 1.785 31.372 29.700 -0.189 0.000 1.035 86 E HN 0.695 nan 8.360 nan 0.000 0.419 87 V N 3.904 123.667 119.914 -0.251 0.000 3.085 87 V HA 0.090 4.210 4.120 -0.001 0.000 0.245 87 V C 0.209 176.223 176.094 -0.133 0.000 1.114 87 V CA 0.424 62.647 62.300 -0.128 0.000 1.108 87 V CB 0.018 31.796 31.823 -0.074 0.000 0.798 87 V HN 0.665 nan 8.190 nan 0.000 0.471 88 N N -0.162 118.419 118.700 -0.198 0.000 2.371 88 N HA 0.467 5.207 4.740 -0.001 0.000 0.280 88 N C -1.812 173.598 175.510 -0.166 0.000 1.084 88 N CA -0.427 52.540 53.050 -0.138 0.000 0.892 88 N CB 2.038 40.472 38.487 -0.088 0.000 1.653 88 N HN 0.019 nan 8.380 nan 0.000 0.480 89 L N 2.411 123.569 121.223 -0.109 0.000 2.406 89 L HA 0.684 5.024 4.340 -0.001 0.000 0.270 89 L C -1.046 175.792 176.870 -0.054 0.000 0.982 89 L CA -0.032 54.758 54.840 -0.082 0.000 0.843 89 L CB 1.190 43.209 42.059 -0.066 0.000 1.225 89 L HN 0.596 nan 8.230 nan 0.000 0.412 90 S N 3.637 119.307 115.700 -0.049 0.000 2.766 90 S HA 0.560 5.029 4.470 -0.001 0.000 0.307 90 S C 1.088 175.653 174.600 -0.057 0.000 1.121 90 S CA -0.782 57.389 58.200 -0.048 0.000 0.980 90 S CB 1.776 64.947 63.200 -0.048 0.000 1.159 90 S HN 0.631 nan 8.310 nan 0.000 0.546 91 R N 0.371 120.833 120.500 -0.063 0.000 2.115 91 R HA 0.133 4.473 4.340 -0.001 0.000 0.226 91 R C 1.494 177.718 176.300 -0.126 0.000 1.100 91 R CA 0.802 56.857 56.100 -0.075 0.000 0.980 91 R CB -0.026 30.237 30.300 -0.062 0.000 0.875 91 R HN 0.328 nan 8.270 nan 0.000 0.445 92 R N 0.135 120.538 120.500 -0.162 0.000 2.335 92 R HA 0.112 4.452 4.340 -0.001 0.000 0.210 92 R C 0.583 176.675 176.300 -0.347 0.000 0.892 92 R CA 0.648 56.560 56.100 -0.313 0.000 1.048 92 R CB 0.999 31.123 30.300 -0.294 0.000 1.067 92 R HN 0.262 nan 8.270 nan 0.000 0.524 93 T N -2.688 111.770 114.554 -0.160 0.000 2.816 93 T HA 0.819 5.169 4.350 -0.001 0.000 0.299 93 T C -1.206 173.490 174.700 -0.007 0.000 1.230 93 T CA -0.823 61.236 62.100 -0.067 0.000 1.007 93 T CB 2.561 71.423 68.868 -0.010 0.000 1.289 93 T HN 0.061 nan 8.240 nan 0.000 0.508 94 A N 0.603 123.466 122.820 0.070 0.000 2.574 94 A HA 0.796 5.116 4.320 -0.001 0.000 0.297 94 A C -0.624 177.036 177.584 0.126 0.000 1.062 94 A CA -0.850 51.220 52.037 0.055 0.000 0.686 94 A CB 1.707 20.792 19.000 0.142 0.000 1.285 94 A HN 0.955 nan 8.150 nan 0.000 0.403 95 T N 1.478 115.980 114.554 -0.086 0.000 2.861 95 T HA 0.688 5.037 4.350 -0.001 0.000 0.287 95 T C -1.506 173.071 174.700 -0.205 0.000 1.003 95 T CA -0.007 62.110 62.100 0.028 0.000 0.977 95 T CB 0.693 69.562 68.868 0.001 0.000 0.996 95 T HN 0.414 nan 8.240 nan 0.000 0.448 96 Y N 0.850 121.278 120.300 0.215 0.000 2.499 96 Y HA 0.615 5.164 4.550 -0.001 0.000 0.347 96 Y C 0.315 176.306 175.900 0.151 0.000 0.987 96 Y CA -1.296 56.931 58.100 0.211 0.000 1.044 96 Y CB 1.637 40.319 38.460 0.370 0.000 1.245 96 Y HN 0.407 nan 8.280 nan 0.000 0.461 97 R N 1.811 122.460 120.500 0.248 0.000 2.338 97 R HA 0.772 5.112 4.340 -0.001 0.000 0.317 97 R C -2.063 174.353 176.300 0.193 0.000 0.968 97 R CA -0.564 55.639 56.100 0.173 0.000 0.849 97 R CB 0.991 31.350 30.300 0.098 0.000 1.128 97 R HN 0.592 nan 8.270 nan 0.000 0.448 98 V N 4.678 124.707 119.914 0.192 0.000 2.409 98 V HA 0.257 4.377 4.120 -0.001 0.000 0.290 98 V C -0.573 175.552 176.094 0.052 0.000 1.017 98 V CA -0.796 61.553 62.300 0.081 0.000 0.841 98 V CB 1.567 33.329 31.823 -0.101 0.000 1.003 98 V HN 0.817 nan 8.190 nan 0.000 0.426 99 E N 3.436 123.657 120.200 0.035 0.000 2.200 99 E HA 0.484 4.834 4.350 -0.001 0.000 0.283 99 E C -0.988 175.614 176.600 0.003 0.000 1.015 99 E CA -0.542 55.882 56.400 0.039 0.000 0.819 99 E CB 2.345 32.078 29.700 0.055 0.000 1.081 99 E HN 0.434 nan 8.360 nan 0.000 0.397 100 V N 4.443 124.356 119.914 -0.001 0.000 2.350 100 V HA 0.261 4.380 4.120 -0.001 0.000 0.276 100 V C 0.084 176.197 176.094 0.031 0.000 1.028 100 V CA -0.581 61.707 62.300 -0.019 0.000 0.860 100 V CB 1.017 32.809 31.823 -0.052 0.000 0.990 100 V HN 0.491 nan 8.190 nan 0.000 0.453 101 V N 2.161 122.093 119.914 0.030 0.000 2.914 101 V HA 0.942 5.062 4.120 -0.001 0.000 0.314 101 V C -0.450 175.675 176.094 0.051 0.000 1.084 101 V CA -0.564 61.766 62.300 0.051 0.000 0.963 101 V CB 2.255 34.105 31.823 0.045 0.000 1.025 101 V HN 0.724 nan 8.190 nan 0.000 0.432 102 S N 1.767 117.504 115.700 0.061 0.000 2.677 102 S HA 0.516 4.985 4.470 -0.001 0.000 0.283 102 S C -0.446 174.185 174.600 0.052 0.000 1.159 102 S CA -0.255 57.981 58.200 0.060 0.000 1.001 102 S CB 0.886 64.131 63.200 0.075 0.000 1.032 102 S HN 1.169 nan 8.310 nan 0.000 0.487 103 E N 2.644 122.869 120.200 0.042 0.000 2.297 103 E HA -0.221 4.128 4.350 -0.001 0.000 0.228 103 E C 0.897 177.517 176.600 0.033 0.000 1.213 103 E CA 1.280 57.701 56.400 0.035 0.000 0.712 103 E CB -1.948 27.773 29.700 0.036 0.000 1.202 103 E HN 1.628 nan 8.360 nan 0.000 0.376 104 G N -0.909 107.910 108.800 0.032 0.000 2.189 104 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.267 104 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.267 104 G C 0.196 175.117 174.900 0.036 0.000 0.975 104 G CA 0.998 46.115 45.100 0.029 0.000 0.644 104 G HN 0.199 nan 8.290 nan 0.000 0.537 105 K N -0.276 120.153 120.400 0.048 0.000 2.164 105 K HA 0.593 4.912 4.320 -0.001 0.000 0.258 105 K C -0.201 176.451 176.600 0.086 0.000 0.951 105 K CA -1.309 55.014 56.287 0.059 0.000 0.844 105 K CB 2.039 34.576 32.500 0.061 0.000 1.099 105 K HN 0.174 nan 8.250 nan 0.000 0.435 106 L N 3.935 125.222 121.223 0.107 0.000 2.407 106 L HA 0.030 4.370 4.340 -0.001 0.000 0.282 106 L C 0.780 177.812 176.870 0.269 0.000 1.110 106 L CA 0.439 55.384 54.840 0.176 0.000 0.863 106 L CB 0.420 42.596 42.059 0.194 0.000 1.207 106 L HN 0.478 nan 8.230 nan 0.000 0.454 107 V N 4.788 124.821 119.914 0.198 0.000 2.649 107 V HA 0.355 4.474 4.120 -0.001 0.000 0.248 107 V C 0.887 177.038 176.094 0.095 0.000 1.054 107 V CA 1.066 63.475 62.300 0.181 0.000 1.073 107 V CB -0.449 31.448 31.823 0.123 0.000 0.699 107 V HN 0.908 nan 8.190 nan 0.000 0.463 108 A N -0.525 122.278 122.820 -0.028 0.000 2.608 108 A HA 0.730 5.049 4.320 -0.001 0.000 0.292 108 A C -2.054 175.374 177.584 -0.260 0.000 1.066 108 A CA -0.409 51.378 52.037 -0.417 0.000 0.676 108 A CB 1.683 20.483 19.000 -0.333 0.000 1.277 108 A HN 0.092 nan 8.150 nan 0.000 0.413 109 L N 0.922 121.903 121.223 -0.404 0.000 2.381 109 L HA 0.869 5.209 4.340 -0.001 0.000 0.274 109 L C -1.496 175.315 176.870 -0.098 0.000 0.988 109 L CA -0.481 54.308 54.840 -0.086 0.000 0.824 109 L CB 1.367 43.489 42.059 0.105 0.000 1.263 109 L HN 0.756 nan 8.230 nan 0.000 0.410 110 F N 3.577 123.409 119.950 -0.197 0.000 2.495 110 F HA 0.794 5.321 4.527 -0.000 0.000 0.327 110 F C -0.691 174.994 175.800 -0.193 0.000 1.103 110 F CA -0.144 57.712 58.000 -0.241 0.000 0.949 110 F CB 2.050 40.863 39.000 -0.312 0.000 1.142 110 F HN 0.509 nan 8.300 nan 0.000 0.457 111 T N 4.249 118.452 114.554 -0.586 0.000 2.879 111 T HA 0.727 5.076 4.350 -0.001 0.000 0.290 111 T C -0.437 173.818 174.700 -0.742 0.000 0.993 111 T CA -0.756 61.115 62.100 -0.382 0.000 0.975 111 T CB 1.332 70.064 68.868 -0.226 0.000 0.981 111 T HN 0.952 nan 8.240 nan 0.000 0.439 112 G N 1.314 109.841 108.800 -0.454 0.000 2.667 112 G HA2 0.638 4.597 3.960 -0.001 0.000 0.298 112 G HA3 0.638 4.597 3.960 -0.001 0.000 0.298 112 G C -1.090 173.866 174.900 0.094 0.000 1.377 112 G CA -0.577 44.176 45.100 -0.578 0.000 0.964 112 G HN 0.604 nan 8.290 nan 0.000 0.493 113 T N 0.541 115.222 114.554 0.213 0.000 2.841 113 T HA 0.654 5.004 4.350 -0.001 0.000 0.283 113 T C 0.205 175.179 174.700 0.456 0.000 1.000 113 T CA -0.441 61.865 62.100 0.344 0.000 0.977 113 T CB 1.580 70.548 68.868 0.167 0.000 0.979 113 T HN 1.050 nan 8.240 nan 0.000 0.446 114 V N 0.661 120.819 119.914 0.407 0.000 3.019 114 V HA 0.835 4.954 4.120 -0.001 0.000 0.317 114 V C -0.941 175.300 176.094 0.245 0.000 1.094 114 V CA -1.273 61.203 62.300 0.294 0.000 1.000 114 V CB 1.682 33.587 31.823 0.136 0.000 1.060 114 V HN 0.753 nan 8.190 nan 0.000 0.443 115 F N 2.395 122.394 119.950 0.082 0.000 2.411 115 F HA 0.663 5.191 4.527 0.000 0.000 0.352 115 F C 0.523 176.345 175.800 0.036 0.000 1.123 115 F CA -0.778 57.256 58.000 0.056 0.000 1.044 115 F CB 1.233 40.260 39.000 0.046 0.000 1.135 115 F HN 0.543 nan 8.300 nan 0.000 0.461 116 R N 7.388 127.714 120.500 -0.289 0.000 2.216 116 R HA 0.383 4.722 4.340 -0.001 0.000 0.332 116 R C -0.309 175.904 176.300 -0.145 0.000 1.056 116 R CA -0.551 55.461 56.100 -0.147 0.000 0.901 116 R CB 0.737 30.949 30.300 -0.147 0.000 1.039 116 R HN 0.697 nan 8.270 nan 0.000 0.456 117 L N 0.000 121.273 121.223 0.083 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 117 L CA 0.000 54.929 54.840 0.148 0.000 0.813 117 L CB 0.000 42.146 42.059 0.145 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502