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 1wn3_1_A 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 0.000 176.303 176.300 0.005 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 5.651 126.058 120.400 0.013 0.000 2.454 3 D HA 0.282 4.921 4.640 -0.000 0.000 0.247 3 D C -1.974 174.362 176.300 0.060 0.000 1.129 3 D CA -2.095 51.925 54.000 0.033 0.000 0.877 3 D CB 2.232 43.047 40.800 0.026 0.000 1.082 3 D HN 0.270 nan 8.370 nan 0.000 0.537 4 P HA -0.147 nan 4.420 nan 0.000 0.215 4 P C 1.345 178.745 177.300 0.167 0.000 1.157 4 P CA 0.715 63.874 63.100 0.099 0.000 0.874 4 P CB 0.080 31.834 31.700 0.090 0.000 0.790 5 F N -0.600 119.358 119.950 0.013 0.000 2.134 5 F HA -0.135 4.392 4.527 0.000 0.000 0.299 5 F C 2.243 178.058 175.800 0.024 0.000 1.097 5 F CA 1.460 59.473 58.000 0.023 0.000 1.264 5 F CB -0.903 38.109 39.000 0.021 0.000 1.001 5 F HN -0.200 nan 8.300 nan 0.000 0.479 6 M N -0.184 119.433 119.600 0.027 0.000 2.108 6 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 6 M C 2.002 178.257 176.300 -0.075 0.000 1.066 6 M CA 1.974 57.220 55.300 -0.090 0.000 1.107 6 M CB -0.570 32.008 32.600 -0.037 0.000 1.356 6 M HN 0.165 nan 8.290 nan 0.000 0.406 7 E N 0.230 120.420 120.200 -0.016 0.000 2.152 7 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 7 E C 2.081 178.682 176.600 0.003 0.000 0.983 7 E CA 1.060 57.460 56.400 0.000 0.000 0.818 7 E CB -0.150 29.560 29.700 0.017 0.000 0.758 7 E HN 0.511 nan 8.360 nan 0.000 0.467 8 A N 1.372 124.191 122.820 -0.001 0.000 1.969 8 A HA -0.089 4.230 4.320 -0.000 0.000 0.218 8 A C 2.077 179.659 177.584 -0.003 0.000 1.169 8 A CA 0.854 52.900 52.037 0.014 0.000 0.635 8 A CB -0.351 18.690 19.000 0.069 0.000 0.810 8 A HN 0.135 nan 8.150 nan 0.000 0.445 9 L N -1.303 119.866 121.223 -0.090 0.000 2.591 9 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 9 L C 1.591 178.558 176.870 0.161 0.000 1.133 9 L CA 0.485 55.344 54.840 0.030 0.000 0.880 9 L CB -0.323 41.597 42.059 -0.232 0.000 1.033 9 L HN 0.566 nan 8.230 nan 0.000 0.450 10 G N 0.961 109.806 108.800 0.076 0.000 2.143 10 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.248 10 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.248 10 G C 0.185 175.123 174.900 0.065 0.000 0.991 10 G CA -0.110 45.040 45.100 0.083 0.000 0.689 10 G HN 0.254 nan 8.290 nan 0.000 0.522 11 L N -0.224 121.006 121.223 0.012 0.000 2.371 11 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 11 L C 0.623 177.481 176.870 -0.019 0.000 1.124 11 L CA -0.356 54.471 54.840 -0.021 0.000 0.816 11 L CB 1.382 43.380 42.059 -0.101 0.000 1.129 11 L HN 0.185 nan 8.230 nan 0.000 0.448 12 K N 1.876 122.267 120.400 -0.014 0.000 2.378 12 K HA 0.481 4.800 4.320 -0.000 0.000 0.252 12 K C -1.238 175.352 176.600 -0.017 0.000 0.931 12 K CA -0.703 55.578 56.287 -0.010 0.000 0.794 12 K CB 2.142 34.645 32.500 0.004 0.000 1.181 12 K HN 0.315 nan 8.250 nan 0.000 0.425 13 V N 6.571 126.473 119.914 -0.019 0.000 2.470 13 V HA 0.065 4.185 4.120 -0.000 0.000 0.276 13 V C 1.148 177.244 176.094 0.003 0.000 1.040 13 V CA 0.013 62.301 62.300 -0.020 0.000 1.008 13 V CB 0.836 32.640 31.823 -0.031 0.000 0.990 13 V HN 0.833 nan 8.190 nan 0.000 0.477 14 L N 3.232 124.468 121.223 0.021 0.000 2.286 14 L HA 0.294 4.633 4.340 -0.000 0.000 0.203 14 L C 0.651 177.591 176.870 0.116 0.000 1.068 14 L CA 0.564 55.435 54.840 0.052 0.000 0.811 14 L CB 0.068 42.156 42.059 0.047 0.000 0.989 14 L HN 0.749 nan 8.230 nan 0.000 0.467 15 H N -0.837 118.222 119.070 -0.018 0.000 2.996 15 H HA 0.662 5.217 4.556 -0.000 0.000 0.368 15 H C -1.733 173.585 175.328 -0.018 0.000 1.185 15 H CA -0.804 55.236 56.048 -0.014 0.000 1.160 15 H CB 1.950 31.707 29.762 -0.008 0.000 1.820 15 H HN -0.188 nan 8.280 nan 0.000 0.547 16 L N 3.129 123.955 121.223 -0.662 0.000 2.422 16 L HA 0.925 5.265 4.340 -0.000 0.000 0.264 16 L C -1.396 175.114 176.870 -0.601 0.000 0.984 16 L CA 0.123 54.679 54.840 -0.473 0.000 0.819 16 L CB 1.834 43.755 42.059 -0.231 0.000 1.330 16 L HN 0.949 nan 8.230 nan 0.000 0.410 17 A N 3.519 126.144 122.820 -0.326 0.000 2.566 17 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 17 A C -2.970 174.575 177.584 -0.066 0.000 1.071 17 A CA -1.196 50.736 52.037 -0.174 0.000 0.658 17 A CB 1.036 19.974 19.000 -0.102 0.000 1.285 17 A HN 0.441 nan 8.150 nan 0.000 0.427 18 P HA 0.255 nan 4.420 nan 0.000 0.256 18 P C 0.969 178.298 177.300 0.049 0.000 1.173 18 P CA 2.536 65.642 63.100 0.011 0.000 0.768 18 P CB 0.198 31.908 31.700 0.016 0.000 0.758 19 G N 2.443 111.293 108.800 0.083 0.000 2.179 19 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 19 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 19 G C -0.160 174.866 174.900 0.210 0.000 1.010 19 G CA 0.435 45.660 45.100 0.210 0.000 0.736 19 G HN 0.667 nan 8.290 nan 0.000 0.513 20 E N -1.942 118.307 120.200 0.082 0.000 2.407 20 E HA 0.804 5.154 4.350 -0.000 0.000 0.279 20 E C -0.618 175.970 176.600 -0.020 0.000 1.012 20 E CA -0.763 55.677 56.400 0.067 0.000 0.800 20 E CB 1.584 31.339 29.700 0.093 0.000 1.276 20 E HN 1.572 nan 8.360 nan 0.000 0.452 21 A N 0.970 123.787 122.820 -0.005 0.000 2.605 21 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 21 A C -1.688 175.898 177.584 0.004 0.000 1.062 21 A CA -0.685 51.328 52.037 -0.040 0.000 0.682 21 A CB 1.941 20.887 19.000 -0.091 0.000 1.278 21 A HN 0.388 nan 8.150 nan 0.000 0.410 22 V N 1.523 121.451 119.914 0.023 0.000 2.483 22 V HA 0.593 4.713 4.120 -0.000 0.000 0.297 22 V C -0.547 175.545 176.094 -0.004 0.000 1.027 22 V CA -0.538 61.777 62.300 0.025 0.000 0.855 22 V CB 1.488 33.353 31.823 0.071 0.000 0.995 22 V HN 0.784 nan 8.190 nan 0.000 0.424 23 V N 3.656 123.547 119.914 -0.038 0.000 2.628 23 V HA 0.929 5.048 4.120 -0.000 0.000 0.306 23 V C 0.238 176.305 176.094 -0.045 0.000 1.045 23 V CA -0.384 61.884 62.300 -0.053 0.000 0.905 23 V CB 1.892 33.657 31.823 -0.098 0.000 0.997 23 V HN 1.015 nan 8.190 nan 0.000 0.436 24 A N 2.690 125.494 122.820 -0.027 0.000 2.413 24 A HA 1.056 5.376 4.320 -0.000 0.000 0.307 24 A C -0.035 177.555 177.584 0.009 0.000 1.087 24 A CA -0.021 52.012 52.037 -0.006 0.000 0.750 24 A CB 2.103 21.110 19.000 0.011 0.000 1.296 24 A HN 1.371 nan 8.150 nan 0.000 0.423 25 G N -0.603 108.225 108.800 0.047 0.000 2.606 25 G HA2 0.564 4.524 3.960 -0.000 0.000 0.300 25 G HA3 0.564 4.524 3.960 -0.000 0.000 0.300 25 G C -1.720 173.277 174.900 0.162 0.000 1.360 25 G CA -0.272 44.896 45.100 0.114 0.000 0.783 25 G HN 0.855 nan 8.290 nan 0.000 0.484 26 E N -0.505 119.825 120.200 0.215 0.000 2.292 26 E HA 0.500 4.849 4.350 -0.000 0.000 0.272 26 E C -0.969 175.720 176.600 0.149 0.000 0.881 26 E CA -0.691 55.806 56.400 0.161 0.000 0.754 26 E CB 2.572 32.324 29.700 0.087 0.000 1.201 26 E HN 0.306 nan 8.360 nan 0.000 0.425 27 V N 4.899 124.858 119.914 0.075 0.000 2.446 27 V HA 0.174 4.294 4.120 -0.000 0.000 0.276 27 V C 0.537 176.580 176.094 -0.085 0.000 1.030 27 V CA 0.368 62.609 62.300 -0.097 0.000 1.033 27 V CB 0.113 31.913 31.823 -0.039 0.000 0.993 27 V HN 0.616 nan 8.190 nan 0.000 0.477 28 R N 3.489 123.878 120.500 -0.184 0.000 2.700 28 R HA 0.653 4.993 4.340 -0.000 0.000 0.253 28 R C 1.463 177.560 176.300 -0.338 0.000 1.091 28 R CA -0.279 55.619 56.100 -0.337 0.000 1.104 28 R CB 0.794 30.773 30.300 -0.536 0.000 1.202 28 R HN 0.630 nan 8.270 nan 0.000 0.532 29 A N 1.048 123.718 122.820 -0.251 0.000 1.972 29 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 29 A C 1.306 178.771 177.584 -0.199 0.000 1.169 29 A CA 1.955 53.887 52.037 -0.175 0.000 0.635 29 A CB -0.522 18.404 19.000 -0.124 0.000 0.810 29 A HN 0.854 nan 8.150 nan 0.000 0.446 30 D N -1.540 118.668 120.400 -0.320 0.000 2.349 30 D HA -0.067 4.573 4.640 -0.000 0.000 0.224 30 D C 0.782 176.966 176.300 -0.195 0.000 1.029 30 D CA 0.608 54.456 54.000 -0.253 0.000 0.879 30 D CB -0.752 39.902 40.800 -0.244 0.000 0.906 30 D HN 0.744 nan 8.370 nan 0.000 0.528 31 H N -0.451 118.499 119.070 -0.199 0.000 2.652 31 H HA 0.316 4.871 4.556 -0.001 0.000 0.274 31 H C 0.485 175.752 175.328 -0.101 0.000 1.021 31 H CA -0.547 55.349 56.048 -0.253 0.000 1.187 31 H CB 0.859 30.167 29.762 -0.757 0.000 1.505 31 H HN -0.024 nan 8.280 nan 0.000 0.530 32 L N 1.653 122.892 121.223 0.027 0.000 2.439 32 L HA 0.170 4.510 4.340 -0.000 0.000 0.259 32 L C 0.427 177.351 176.870 0.090 0.000 1.129 32 L CA -0.928 53.944 54.840 0.053 0.000 0.803 32 L CB 0.602 42.662 42.059 0.002 0.000 1.161 32 L HN 0.326 nan 8.230 nan 0.000 0.462 33 N N 0.348 119.091 118.700 0.072 0.000 2.604 33 N HA 0.307 5.047 4.740 -0.000 0.000 0.297 33 N C 0.433 175.875 175.510 -0.113 0.000 1.266 33 N CA -0.805 52.253 53.050 0.012 0.000 0.961 33 N CB 0.395 38.838 38.487 -0.074 0.000 1.166 33 N HN 0.489 nan 8.380 nan 0.000 0.601 34 L N -0.987 120.066 121.223 -0.282 0.000 2.353 34 L HA -0.075 4.264 4.340 -0.000 0.000 0.220 34 L C 1.064 177.795 176.870 -0.232 0.000 1.133 34 L CA 0.918 55.590 54.840 -0.280 0.000 0.798 34 L CB -0.631 41.232 42.059 -0.328 0.000 0.922 34 L HN 0.543 nan 8.230 nan 0.000 0.445 35 H N -0.396 118.677 119.070 0.006 0.000 2.539 35 H HA 0.222 4.777 4.556 -0.001 0.000 0.269 35 H C 1.745 177.075 175.328 0.005 0.000 0.980 35 H CA 0.629 56.678 56.048 0.000 0.000 1.152 35 H CB 0.411 30.168 29.762 -0.009 0.000 1.407 35 H HN 0.351 nan 8.280 nan 0.000 0.564 36 G N 1.638 110.478 108.800 0.067 0.000 2.141 36 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 36 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 36 G C 0.556 175.489 174.900 0.054 0.000 0.982 36 G CA 0.586 45.715 45.100 0.047 0.000 0.662 36 G HN 0.638 nan 8.290 nan 0.000 0.527 37 T N -2.156 112.443 114.554 0.074 0.000 2.932 37 T HA 0.838 5.188 4.350 -0.000 0.000 0.289 37 T C 0.490 175.241 174.700 0.084 0.000 1.039 37 T CA 0.298 62.443 62.100 0.076 0.000 1.024 37 T CB 2.052 70.971 68.868 0.084 0.000 1.090 37 T HN 1.816 nan 8.240 nan 0.000 0.496 38 A N 2.540 125.422 122.820 0.104 0.000 2.566 38 A HA 0.132 4.452 4.320 -0.000 0.000 0.245 38 A C 0.636 178.340 177.584 0.199 0.000 1.056 38 A CA -0.044 52.088 52.037 0.159 0.000 0.757 38 A CB -0.758 18.379 19.000 0.229 0.000 0.979 38 A HN 0.949 nan 8.150 nan 0.000 0.508 39 H N 2.336 121.487 119.070 0.135 0.000 2.897 39 H HA 0.071 4.626 4.556 -0.001 0.000 0.347 39 H C 1.601 177.029 175.328 0.167 0.000 1.068 39 H CA 1.176 57.295 56.048 0.120 0.000 1.426 39 H CB 0.974 30.815 29.762 0.130 0.000 1.410 39 H HN 0.689 nan 8.280 nan 0.000 0.597 40 G N 3.115 111.868 108.800 -0.080 0.000 2.462 40 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.220 40 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.220 40 G C 1.624 176.772 174.900 0.414 0.000 1.121 40 G CA 0.569 45.694 45.100 0.042 0.000 0.758 40 G HN 0.712 nan 8.290 nan 0.000 0.559 41 G N 0.112 109.303 108.800 0.653 0.000 2.448 41 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 41 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 41 G C 1.504 176.649 174.900 0.410 0.000 1.135 41 G CA 0.746 46.158 45.100 0.520 0.000 0.784 41 G HN 0.376 nan 8.290 nan 0.000 0.543 42 F N 1.255 121.359 119.950 0.257 0.000 2.128 42 F HA 0.134 4.661 4.527 -0.001 0.000 0.295 42 F C 2.362 178.205 175.800 0.071 0.000 1.100 42 F CA 0.949 58.980 58.000 0.053 0.000 1.260 42 F CB -0.210 38.763 39.000 -0.046 0.000 1.009 42 F HN 0.024 nan 8.300 nan 0.000 0.476 43 L N -0.916 120.352 121.223 0.076 0.000 2.083 43 L HA -0.229 4.110 4.340 -0.000 0.000 0.209 43 L C 2.362 179.206 176.870 -0.043 0.000 1.083 43 L CA 1.560 56.382 54.840 -0.030 0.000 0.752 43 L CB -1.057 41.139 42.059 0.229 0.000 0.899 43 L HN 0.267 nan 8.230 nan 0.000 0.433 44 Y N 0.846 121.166 120.300 0.034 0.000 2.163 44 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 44 Y C 2.543 178.421 175.900 -0.037 0.000 1.136 44 Y CA 1.219 59.353 58.100 0.057 0.000 1.147 44 Y CB -0.247 38.325 38.460 0.188 0.000 0.987 44 Y HN 0.076 nan 8.280 nan 0.000 0.509 45 A N 0.400 123.314 122.820 0.156 0.000 1.908 45 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 45 A C 2.184 179.627 177.584 -0.234 0.000 1.181 45 A CA 1.906 53.978 52.037 0.058 0.000 0.627 45 A CB -1.310 17.732 19.000 0.070 0.000 0.818 45 A HN 0.589 nan 8.150 nan 0.000 0.445 46 L N -0.228 120.740 121.223 -0.424 0.000 1.994 46 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 46 L C 2.628 179.263 176.870 -0.393 0.000 1.071 46 L CA 2.534 57.109 54.840 -0.442 0.000 0.745 46 L CB -0.979 40.755 42.059 -0.541 0.000 0.892 46 L HN 0.319 nan 8.230 nan 0.000 0.431 47 A N -0.869 121.665 122.820 -0.477 0.000 1.898 47 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 47 A C 2.089 179.085 177.584 -0.980 0.000 1.181 47 A CA 1.769 53.401 52.037 -0.675 0.000 0.620 47 A CB -1.087 17.484 19.000 -0.716 0.000 0.819 47 A HN 0.630 nan 8.150 nan 0.000 0.442 48 D N -0.618 119.207 120.400 -0.957 0.000 2.178 48 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 48 D C 2.016 178.176 176.300 -0.233 0.000 0.980 48 D CA 1.558 55.175 54.000 -0.637 0.000 0.842 48 D CB 0.025 40.608 40.800 -0.362 0.000 0.948 48 D HN 0.340 nan 8.370 nan 0.000 0.472 49 S N -0.470 115.091 115.700 -0.232 0.000 2.368 49 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 49 S C 2.079 176.575 174.600 -0.173 0.000 1.029 49 S CA 0.939 59.050 58.200 -0.149 0.000 0.988 49 S CB -0.385 62.733 63.200 -0.136 0.000 0.838 49 S HN 0.470 nan 8.310 nan 0.000 0.462 50 A N 1.208 123.901 122.820 -0.211 0.000 1.902 50 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 50 A C 1.897 179.382 177.584 -0.164 0.000 1.181 50 A CA 1.447 53.380 52.037 -0.173 0.000 0.623 50 A CB -0.862 18.035 19.000 -0.171 0.000 0.818 50 A HN 0.513 nan 8.150 nan 0.000 0.443 51 F N 1.362 121.082 119.950 -0.382 0.000 2.095 51 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 51 F C 2.415 178.009 175.800 -0.342 0.000 1.104 51 F CA 1.235 59.019 58.000 -0.360 0.000 1.232 51 F CB -0.763 38.021 39.000 -0.361 0.000 0.987 51 F HN 0.237 nan 8.300 nan 0.000 0.475 52 A N 0.946 123.482 122.820 -0.474 0.000 1.877 52 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 52 A C 2.384 179.737 177.584 -0.386 0.000 1.186 52 A CA 1.873 53.598 52.037 -0.520 0.000 0.620 52 A CB -1.235 17.605 19.000 -0.267 0.000 0.822 52 A HN 0.524 nan 8.150 nan 0.000 0.443 53 L N -0.862 120.197 121.223 -0.274 0.000 2.027 53 L HA -0.177 4.162 4.340 -0.000 0.000 0.206 53 L C 3.137 179.862 176.870 -0.241 0.000 1.074 53 L CA 1.096 55.809 54.840 -0.211 0.000 0.745 53 L CB -0.588 41.379 42.059 -0.154 0.000 0.898 53 L HN 0.433 nan 8.230 nan 0.000 0.433 54 A N 0.226 122.872 122.820 -0.291 0.000 1.908 54 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 54 A C 2.526 179.871 177.584 -0.398 0.000 1.181 54 A CA 2.183 54.047 52.037 -0.289 0.000 0.627 54 A CB -0.763 18.078 19.000 -0.266 0.000 0.818 54 A HN 0.539 nan 8.150 nan 0.000 0.445 55 S N 0.059 115.335 115.700 -0.706 0.000 2.402 55 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 55 S C 1.483 175.955 174.600 -0.215 0.000 1.021 55 S CA 1.145 59.022 58.200 -0.537 0.000 0.974 55 S CB -0.648 62.146 63.200 -0.676 0.000 0.800 55 S HN 0.614 nan 8.310 nan 0.000 0.484 56 N N 1.757 120.320 118.700 -0.228 0.000 2.521 56 N HA -0.010 4.729 4.740 -0.000 0.000 0.188 56 N C 1.352 176.809 175.510 -0.088 0.000 1.146 56 N CA 1.283 54.253 53.050 -0.134 0.000 0.893 56 N CB -0.186 38.220 38.487 -0.136 0.000 0.975 56 N HN 0.814 nan 8.380 nan 0.000 0.451 57 T N -1.695 112.808 114.554 -0.084 0.000 3.085 57 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 57 T C 1.500 176.187 174.700 -0.022 0.000 1.127 57 T CA 0.415 62.484 62.100 -0.053 0.000 1.103 57 T CB 0.160 68.999 68.868 -0.048 0.000 0.921 57 T HN -0.014 nan 8.240 nan 0.000 0.510 58 R N 1.314 121.809 120.500 -0.009 0.000 2.362 58 R HA 0.504 4.844 4.340 -0.000 0.000 0.227 58 R C 1.256 177.554 176.300 -0.003 0.000 0.905 58 R CA 0.482 56.588 56.100 0.010 0.000 1.067 58 R CB 0.092 30.420 30.300 0.046 0.000 1.078 58 R HN 0.613 nan 8.270 nan 0.000 0.516 59 G N 1.792 110.582 108.800 -0.017 0.000 2.371 59 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.663 59 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.663 59 G C -2.966 171.922 174.900 -0.021 0.000 1.311 59 G CA -1.220 43.870 45.100 -0.016 0.000 0.985 59 G HN -0.112 nan 8.290 nan 0.000 0.566 60 P HA 0.445 nan 4.420 nan 0.000 0.264 60 P C -0.163 177.142 177.300 0.009 0.000 1.193 60 P CA 1.062 64.159 63.100 -0.006 0.000 0.763 60 P CB 1.167 32.873 31.700 0.010 0.000 0.810 61 A N 3.308 126.123 122.820 -0.008 0.000 2.547 61 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 61 A C -0.647 176.934 177.584 -0.005 0.000 1.056 61 A CA -0.613 51.434 52.037 0.016 0.000 0.688 61 A CB 1.801 20.784 19.000 -0.029 0.000 1.282 61 A HN 0.392 nan 8.150 nan 0.000 0.400 62 V N -0.512 119.446 119.914 0.074 0.000 2.680 62 V HA 0.914 5.033 4.120 -0.000 0.000 0.309 62 V C 0.473 176.627 176.094 0.100 0.000 1.052 62 V CA -0.499 61.830 62.300 0.048 0.000 0.908 62 V CB 1.087 32.939 31.823 0.048 0.000 1.001 62 V HN 2.109 nan 8.190 nan 0.000 0.431 63 A N 2.928 125.811 122.820 0.105 0.000 2.546 63 A HA 0.495 4.814 4.320 -0.000 0.000 0.243 63 A C 0.428 178.153 177.584 0.235 0.000 1.063 63 A CA 0.228 52.433 52.037 0.279 0.000 0.757 63 A CB 0.345 19.574 19.000 0.381 0.000 0.991 63 A HN 1.168 nan 8.150 nan 0.000 0.503 64 L N 2.291 123.679 121.223 0.276 0.000 2.670 64 L HA 0.373 4.712 4.340 -0.000 0.000 0.177 64 L C 0.966 177.921 176.870 0.142 0.000 1.181 64 L CA 1.724 56.676 54.840 0.186 0.000 0.856 64 L CB 0.057 42.247 42.059 0.219 0.000 1.205 64 L HN 0.685 nan 8.230 nan 0.000 0.506 65 S N -1.076 114.705 115.700 0.135 0.000 2.614 65 S HA 0.625 5.095 4.470 -0.000 0.000 0.288 65 S C -1.284 173.287 174.600 -0.047 0.000 1.137 65 S CA -0.678 57.551 58.200 0.048 0.000 0.992 65 S CB 0.796 64.010 63.200 0.024 0.000 1.026 65 S HN 0.271 nan 8.310 nan 0.000 0.486 66 C N 3.896 123.136 119.300 -0.100 0.000 2.626 66 C HA 0.729 5.189 4.460 -0.000 0.000 0.310 66 C C -0.173 174.614 174.990 -0.338 0.000 1.191 66 C CA -0.906 57.886 59.018 -0.377 0.000 1.517 66 C CB 1.411 28.998 27.740 -0.253 0.000 2.102 66 C HN 0.983 nan 8.230 nan 0.000 0.479 67 R N 2.211 122.371 120.500 -0.567 0.000 2.599 67 R HA 0.792 5.132 4.340 -0.000 0.000 0.295 67 R C -1.253 174.795 176.300 -0.420 0.000 0.963 67 R CA -0.523 55.365 56.100 -0.352 0.000 0.883 67 R CB 1.396 31.542 30.300 -0.257 0.000 1.171 67 R HN 0.754 nan 8.270 nan 0.000 0.450 68 M N 3.469 122.944 119.600 -0.208 0.000 2.197 68 M HA 0.367 4.847 4.480 -0.000 0.000 0.301 68 M C -1.869 174.200 176.300 -0.385 0.000 0.987 68 M CA -0.241 54.901 55.300 -0.264 0.000 0.921 68 M CB 1.864 34.413 32.600 -0.085 0.000 1.569 68 M HN 0.481 nan 8.290 nan 0.000 0.431 69 D N 4.859 124.959 120.400 -0.499 0.000 2.381 69 D HA 0.240 4.880 4.640 -0.000 0.000 0.235 69 D C -1.398 174.337 176.300 -0.942 0.000 1.068 69 D CA 0.124 53.807 54.000 -0.529 0.000 0.832 69 D CB 0.821 41.406 40.800 -0.360 0.000 1.101 69 D HN 0.536 nan 8.370 nan 0.000 0.515 70 Y N 1.512 121.555 120.300 -0.428 0.000 2.316 70 Y HA 0.162 4.711 4.550 -0.001 0.000 0.331 70 Y C 0.803 176.547 175.900 -0.260 0.000 1.083 70 Y CA -0.516 57.377 58.100 -0.344 0.000 1.206 70 Y CB 0.623 39.021 38.460 -0.103 0.000 1.195 70 Y HN 0.313 nan 8.280 nan 0.000 0.497 71 F N 0.136 120.186 119.950 0.166 0.000 2.619 71 F HA 0.359 4.886 4.527 -0.000 0.000 0.281 71 F C 0.420 176.279 175.800 0.098 0.000 1.065 71 F CA -0.540 57.522 58.000 0.104 0.000 1.304 71 F CB 0.265 39.303 39.000 0.063 0.000 1.059 71 F HN 0.183 nan 8.300 nan 0.000 0.648 72 R N 0.939 121.609 120.500 0.284 0.000 2.628 72 R HA 0.434 4.774 4.340 -0.000 0.000 0.288 72 R C -2.724 173.671 176.300 0.159 0.000 0.980 72 R CA -1.744 54.470 56.100 0.191 0.000 0.891 72 R CB 1.940 32.341 30.300 0.168 0.000 1.188 72 R HN -0.165 nan 8.270 nan 0.000 0.450 73 P HA 0.331 nan 4.420 nan 0.000 0.281 73 P C -0.967 176.395 177.300 0.103 0.000 1.249 73 P CA -0.385 62.777 63.100 0.103 0.000 0.810 73 P CB 1.282 33.025 31.700 0.071 0.000 1.008 74 L N 0.587 121.875 121.223 0.108 0.000 2.388 74 L HA 0.672 5.011 4.340 -0.000 0.000 0.264 74 L C 0.708 177.626 176.870 0.081 0.000 0.998 74 L CA -0.774 54.126 54.840 0.100 0.000 0.817 74 L CB 2.409 44.545 42.059 0.128 0.000 1.338 74 L HN 0.498 nan 8.230 nan 0.000 0.414 75 G N 0.392 109.228 108.800 0.061 0.000 2.552 75 G HA2 0.681 4.641 3.960 -0.000 0.000 0.324 75 G HA3 0.681 4.641 3.960 -0.000 0.000 0.324 75 G C -0.515 174.401 174.900 0.027 0.000 1.217 75 G CA -0.461 44.664 45.100 0.041 0.000 0.989 75 G HN 0.751 nan 8.290 nan 0.000 0.490 76 A N -1.369 121.453 122.820 0.003 0.000 2.520 76 A HA 0.518 4.838 4.320 -0.000 0.000 0.235 76 A C 1.601 179.182 177.584 -0.004 0.000 1.065 76 A CA 1.400 53.425 52.037 -0.020 0.000 0.764 76 A CB -0.244 18.730 19.000 -0.043 0.000 1.002 76 A HN 2.580 nan 8.150 nan 0.000 0.502 77 G N -0.039 108.757 108.800 -0.005 0.000 2.234 77 G HA2 0.149 4.109 3.960 -0.000 0.000 0.235 77 G HA3 0.149 4.109 3.960 -0.000 0.000 0.235 77 G C 0.633 175.550 174.900 0.028 0.000 0.997 77 G CA 0.439 45.543 45.100 0.008 0.000 0.623 77 G HN 2.258 nan 8.290 nan 0.000 0.514 78 A N 0.967 123.812 122.820 0.041 0.000 2.454 78 A HA 0.655 4.975 4.320 -0.000 0.000 0.260 78 A C 0.754 178.386 177.584 0.079 0.000 1.106 78 A CA 0.153 52.226 52.037 0.061 0.000 0.780 78 A CB 0.156 19.202 19.000 0.076 0.000 1.044 78 A HN 0.501 nan 8.150 nan 0.000 0.498 79 R N 1.122 121.663 120.500 0.069 0.000 2.308 79 R HA 0.480 4.820 4.340 -0.000 0.000 0.305 79 R C -0.680 175.668 176.300 0.080 0.000 1.053 79 R CA -0.214 55.929 56.100 0.072 0.000 0.957 79 R CB 1.421 31.752 30.300 0.050 0.000 1.022 79 R HN 0.504 nan 8.270 nan 0.000 0.461 80 V N 2.524 122.492 119.914 0.090 0.000 2.925 80 V HA 0.400 4.520 4.120 -0.000 0.000 0.311 80 V C -1.234 174.881 176.094 0.035 0.000 1.104 80 V CA -0.547 61.797 62.300 0.074 0.000 0.954 80 V CB 2.349 34.239 31.823 0.111 0.000 1.022 80 V HN 0.801 nan 8.190 nan 0.000 0.427 81 E N 3.590 123.798 120.200 0.014 0.000 2.272 81 E HA 0.764 5.113 4.350 -0.000 0.000 0.269 81 E C -1.083 175.499 176.600 -0.031 0.000 0.877 81 E CA -0.794 55.601 56.400 -0.008 0.000 0.755 81 E CB 2.255 31.959 29.700 0.005 0.000 1.192 81 E HN 0.955 nan 8.360 nan 0.000 0.422 82 A N 3.181 125.965 122.820 -0.061 0.000 2.304 82 A HA 0.539 4.858 4.320 -0.000 0.000 0.314 82 A C -0.584 176.965 177.584 -0.058 0.000 1.187 82 A CA -0.576 51.409 52.037 -0.087 0.000 0.810 82 A CB 0.720 19.619 19.000 -0.168 0.000 1.183 82 A HN 0.583 nan 8.150 nan 0.000 0.487 83 R N 2.723 123.207 120.500 -0.027 0.000 2.288 83 R HA 0.619 4.959 4.340 -0.000 0.000 0.326 83 R C -0.412 175.901 176.300 0.022 0.000 0.959 83 R CA -0.201 55.902 56.100 0.006 0.000 0.834 83 R CB 1.070 31.386 30.300 0.026 0.000 1.157 83 R HN 0.809 nan 8.270 nan 0.000 0.470 84 A N 4.345 127.183 122.820 0.030 0.000 2.290 84 A HA 0.520 4.840 4.320 -0.000 0.000 0.310 84 A C -0.469 177.211 177.584 0.160 0.000 1.202 84 A CA -0.598 51.493 52.037 0.090 0.000 0.837 84 A CB 0.978 20.007 19.000 0.049 0.000 1.139 84 A HN 0.610 nan 8.150 nan 0.000 0.509 85 V N 0.561 120.603 119.914 0.213 0.000 2.656 85 V HA 0.592 4.712 4.120 -0.000 0.000 0.307 85 V C -0.301 175.920 176.094 0.211 0.000 1.051 85 V CA -0.832 61.583 62.300 0.192 0.000 0.893 85 V CB 1.508 33.393 31.823 0.104 0.000 0.999 85 V HN 0.935 nan 8.190 nan 0.000 0.426 86 E N 2.219 122.498 120.200 0.131 0.000 2.257 86 E HA 0.368 4.718 4.350 -0.000 0.000 0.278 86 E C 0.674 177.165 176.600 -0.182 0.000 1.049 86 E CA 0.037 56.296 56.400 -0.234 0.000 0.876 86 E CB 1.767 31.371 29.700 -0.160 0.000 1.035 86 E HN 0.924 nan 8.360 nan 0.000 0.419 87 V N 1.333 121.102 119.914 -0.241 0.000 3.523 87 V HA 0.314 4.434 4.120 -0.000 0.000 0.255 87 V C 0.249 176.262 176.094 -0.135 0.000 1.226 87 V CA 0.174 62.397 62.300 -0.128 0.000 1.092 87 V CB 0.007 31.783 31.823 -0.078 0.000 0.817 87 V HN 0.563 nan 8.190 nan 0.000 0.458 88 N N -0.110 118.467 118.700 -0.205 0.000 2.371 88 N HA 0.558 5.297 4.740 -0.000 0.000 0.280 88 N C -1.845 173.562 175.510 -0.171 0.000 1.084 88 N CA -0.457 52.507 53.050 -0.144 0.000 0.892 88 N CB 2.250 40.681 38.487 -0.094 0.000 1.653 88 N HN 0.253 nan 8.380 nan 0.000 0.480 89 L N 2.382 123.542 121.223 -0.106 0.000 2.406 89 L HA 0.702 5.041 4.340 -0.000 0.000 0.270 89 L C -1.124 175.719 176.870 -0.045 0.000 0.982 89 L CA -0.045 54.751 54.840 -0.073 0.000 0.843 89 L CB 1.224 43.251 42.059 -0.053 0.000 1.225 89 L HN 0.568 nan 8.230 nan 0.000 0.412 90 S N 3.574 119.251 115.700 -0.039 0.000 2.726 90 S HA 0.543 5.013 4.470 -0.000 0.000 0.308 90 S C 1.027 175.599 174.600 -0.046 0.000 1.115 90 S CA -0.750 57.426 58.200 -0.040 0.000 0.965 90 S CB 2.079 65.254 63.200 -0.042 0.000 1.145 90 S HN 0.667 nan 8.310 nan 0.000 0.532 91 R N 0.083 120.552 120.500 -0.053 0.000 2.115 91 R HA 0.094 4.434 4.340 -0.000 0.000 0.230 91 R C 1.216 177.453 176.300 -0.105 0.000 1.111 91 R CA 1.037 57.099 56.100 -0.063 0.000 0.976 91 R CB 0.072 30.339 30.300 -0.055 0.000 0.870 91 R HN 0.301 nan 8.270 nan 0.000 0.445 92 R N -0.703 119.715 120.500 -0.136 0.000 2.373 92 R HA 0.118 4.458 4.340 -0.000 0.000 0.221 92 R C 0.390 176.524 176.300 -0.276 0.000 0.893 92 R CA 0.531 56.476 56.100 -0.259 0.000 1.049 92 R CB 1.181 31.313 30.300 -0.280 0.000 1.119 92 R HN 0.241 nan 8.270 nan 0.000 0.535 93 T N -2.793 111.687 114.554 -0.124 0.000 2.816 93 T HA 0.846 5.195 4.350 -0.000 0.000 0.299 93 T C -1.213 173.496 174.700 0.015 0.000 1.230 93 T CA -0.747 61.329 62.100 -0.040 0.000 1.007 93 T CB 2.600 71.468 68.868 -0.000 0.000 1.289 93 T HN 0.049 nan 8.240 nan 0.000 0.508 94 A N 0.654 123.530 122.820 0.093 0.000 2.574 94 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 94 A C -0.612 177.054 177.584 0.137 0.000 1.062 94 A CA -0.861 51.220 52.037 0.073 0.000 0.686 94 A CB 1.679 20.779 19.000 0.165 0.000 1.285 94 A HN 0.980 nan 8.150 nan 0.000 0.403 95 T N 1.350 115.845 114.554 -0.100 0.000 2.861 95 T HA 0.698 5.047 4.350 -0.000 0.000 0.287 95 T C -1.540 173.005 174.700 -0.259 0.000 1.003 95 T CA -0.019 62.082 62.100 0.002 0.000 0.977 95 T CB 0.736 69.594 68.868 -0.017 0.000 0.996 95 T HN 0.416 nan 8.240 nan 0.000 0.448 96 Y N 0.876 121.285 120.300 0.181 0.000 2.512 96 Y HA 0.620 5.170 4.550 -0.001 0.000 0.348 96 Y C 0.236 176.205 175.900 0.116 0.000 0.990 96 Y CA -1.328 56.879 58.100 0.179 0.000 1.033 96 Y CB 1.689 40.347 38.460 0.331 0.000 1.259 96 Y HN 0.482 nan 8.280 nan 0.000 0.461 97 R N 1.767 122.402 120.500 0.224 0.000 2.393 97 R HA 0.819 5.159 4.340 -0.000 0.000 0.310 97 R C -2.106 174.302 176.300 0.179 0.000 0.968 97 R CA -0.555 55.640 56.100 0.158 0.000 0.867 97 R CB 1.025 31.378 30.300 0.087 0.000 1.124 97 R HN 0.572 nan 8.270 nan 0.000 0.450 98 V N 4.301 124.322 119.914 0.178 0.000 2.483 98 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 98 V C -0.595 175.527 176.094 0.046 0.000 1.027 98 V CA -0.796 61.547 62.300 0.071 0.000 0.855 98 V CB 1.668 33.427 31.823 -0.106 0.000 0.995 98 V HN 0.850 nan 8.190 nan 0.000 0.424 99 E N 3.239 123.456 120.200 0.030 0.000 2.197 99 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 99 E C -1.122 175.478 176.600 0.001 0.000 0.995 99 E CA -0.629 55.792 56.400 0.035 0.000 0.808 99 E CB 2.497 32.229 29.700 0.054 0.000 1.093 99 E HN 0.443 nan 8.360 nan 0.000 0.394 100 V N 4.083 123.996 119.914 -0.001 0.000 2.350 100 V HA 0.251 4.370 4.120 -0.000 0.000 0.276 100 V C -0.123 175.991 176.094 0.034 0.000 1.028 100 V CA -0.603 61.687 62.300 -0.016 0.000 0.860 100 V CB 1.181 32.976 31.823 -0.047 0.000 0.990 100 V HN 0.396 nan 8.190 nan 0.000 0.453 101 V N 3.599 123.532 119.914 0.032 0.000 2.680 101 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 101 V C -0.163 175.962 176.094 0.051 0.000 1.052 101 V CA -0.404 61.926 62.300 0.050 0.000 0.908 101 V CB 2.251 34.099 31.823 0.041 0.000 1.001 101 V HN 0.807 nan 8.190 nan 0.000 0.431 102 S N 2.210 117.947 115.700 0.061 0.000 2.677 102 S HA 0.474 4.943 4.470 -0.000 0.000 0.283 102 S C -0.349 174.283 174.600 0.052 0.000 1.159 102 S CA -0.437 57.800 58.200 0.061 0.000 1.001 102 S CB 0.921 64.166 63.200 0.076 0.000 1.032 102 S HN 0.809 nan 8.310 nan 0.000 0.487 103 E N 2.636 122.861 120.200 0.043 0.000 2.269 103 E HA -0.230 4.120 4.350 -0.000 0.000 0.223 103 E C 0.941 177.561 176.600 0.033 0.000 1.244 103 E CA 1.377 57.798 56.400 0.035 0.000 0.713 103 E CB -1.823 27.898 29.700 0.035 0.000 1.178 103 E HN 1.580 nan 8.360 nan 0.000 0.370 104 G N -0.810 108.009 108.800 0.032 0.000 2.184 104 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.264 104 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.264 104 G C 0.168 175.090 174.900 0.036 0.000 0.975 104 G CA 0.883 46.001 45.100 0.030 0.000 0.642 104 G HN 0.198 nan 8.290 nan 0.000 0.536 105 K N -0.045 120.383 120.400 0.047 0.000 2.185 105 K HA 0.544 4.863 4.320 -0.000 0.000 0.269 105 K C -0.175 176.474 176.600 0.082 0.000 0.987 105 K CA -1.172 55.150 56.287 0.058 0.000 0.865 105 K CB 2.148 34.685 32.500 0.063 0.000 1.090 105 K HN 0.193 nan 8.250 nan 0.000 0.450 106 L N 4.657 125.938 121.223 0.096 0.000 2.433 106 L HA 0.015 4.355 4.340 -0.000 0.000 0.284 106 L C 0.837 177.853 176.870 0.244 0.000 1.120 106 L CA 0.388 55.320 54.840 0.153 0.000 0.879 106 L CB 0.279 42.431 42.059 0.155 0.000 1.232 106 L HN 0.475 nan 8.230 nan 0.000 0.454 107 V N 4.674 124.699 119.914 0.185 0.000 2.488 107 V HA 0.240 4.360 4.120 -0.000 0.000 0.246 107 V C 1.018 177.187 176.094 0.126 0.000 1.046 107 V CA 1.214 63.620 62.300 0.178 0.000 1.053 107 V CB -0.767 31.130 31.823 0.122 0.000 0.679 107 V HN 0.906 nan 8.190 nan 0.000 0.458 108 A N -0.683 122.150 122.820 0.021 0.000 2.601 108 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 108 A C -2.042 175.421 177.584 -0.201 0.000 1.075 108 A CA -0.426 51.414 52.037 -0.327 0.000 0.671 108 A CB 1.654 20.446 19.000 -0.346 0.000 1.277 108 A HN 0.108 nan 8.150 nan 0.000 0.417 109 L N 0.964 121.972 121.223 -0.357 0.000 2.349 109 L HA 0.847 5.187 4.340 -0.000 0.000 0.278 109 L C -1.483 175.327 176.870 -0.101 0.000 0.996 109 L CA -0.516 54.276 54.840 -0.082 0.000 0.825 109 L CB 1.196 43.312 42.059 0.095 0.000 1.243 109 L HN 0.730 nan 8.230 nan 0.000 0.412 110 F N 3.718 123.549 119.950 -0.198 0.000 2.469 110 F HA 0.799 5.326 4.527 -0.000 0.000 0.332 110 F C -0.564 175.120 175.800 -0.194 0.000 1.103 110 F CA -0.120 57.737 58.000 -0.238 0.000 0.979 110 F CB 1.963 40.782 39.000 -0.302 0.000 1.137 110 F HN 0.533 nan 8.300 nan 0.000 0.463 111 T N 4.191 118.378 114.554 -0.611 0.000 2.879 111 T HA 0.721 5.070 4.350 -0.000 0.000 0.290 111 T C -0.403 173.830 174.700 -0.778 0.000 0.993 111 T CA -0.757 61.096 62.100 -0.412 0.000 0.975 111 T CB 1.297 70.014 68.868 -0.253 0.000 0.981 111 T HN 0.949 nan 8.240 nan 0.000 0.439 112 G N 1.254 109.750 108.800 -0.507 0.000 2.667 112 G HA2 0.644 4.604 3.960 -0.000 0.000 0.298 112 G HA3 0.644 4.604 3.960 -0.000 0.000 0.298 112 G C -1.128 173.747 174.900 -0.041 0.000 1.377 112 G CA -0.610 44.089 45.100 -0.669 0.000 0.964 112 G HN 0.602 nan 8.290 nan 0.000 0.493 113 T N 0.569 115.214 114.554 0.151 0.000 2.824 113 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 113 T C 0.238 175.232 174.700 0.489 0.000 0.993 113 T CA -0.439 61.862 62.100 0.335 0.000 0.967 113 T CB 1.536 70.500 68.868 0.161 0.000 0.960 113 T HN 1.022 nan 8.240 nan 0.000 0.441 114 V N 0.792 120.980 119.914 0.457 0.000 2.994 114 V HA 0.835 4.955 4.120 -0.000 0.000 0.318 114 V C -0.854 175.401 176.094 0.269 0.000 1.085 114 V CA -1.222 61.275 62.300 0.328 0.000 0.998 114 V CB 1.569 33.487 31.823 0.159 0.000 1.063 114 V HN 0.745 nan 8.190 nan 0.000 0.447 115 F N 2.443 122.447 119.950 0.090 0.000 2.411 115 F HA 0.649 5.176 4.527 0.000 0.000 0.352 115 F C 0.518 176.341 175.800 0.038 0.000 1.123 115 F CA -0.862 57.174 58.000 0.061 0.000 1.044 115 F CB 1.304 40.334 39.000 0.050 0.000 1.135 115 F HN 0.535 nan 8.300 nan 0.000 0.461 116 R N 7.643 128.012 120.500 -0.218 0.000 2.248 116 R HA 0.345 4.685 4.340 -0.000 0.000 0.337 116 R C -0.187 176.056 176.300 -0.094 0.000 1.106 116 R CA -0.520 55.521 56.100 -0.100 0.000 0.959 116 R CB 0.485 30.717 30.300 -0.113 0.000 1.075 116 R HN 0.708 nan 8.270 nan 0.000 0.480 117 L N 0.000 121.303 121.223 0.133 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.953 54.840 0.188 0.000 0.813 117 L CB 0.000 42.155 42.059 0.160 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502