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_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 0.000 176.306 176.300 0.010 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.303 30.300 0.006 0.000 0.687 3 D N 6.083 126.493 120.400 0.017 0.000 2.460 3 D HA 0.283 4.923 4.640 -0.001 0.000 0.232 3 D C -1.891 174.448 176.300 0.065 0.000 1.079 3 D CA -2.008 52.015 54.000 0.039 0.000 0.864 3 D CB 2.091 42.912 40.800 0.034 0.000 1.048 3 D HN 0.232 nan 8.370 nan 0.000 0.523 4 P HA -0.152 nan 4.420 nan 0.000 0.216 4 P C 1.286 178.686 177.300 0.166 0.000 1.154 4 P CA 0.747 63.907 63.100 0.102 0.000 0.865 4 P CB 0.072 31.829 31.700 0.094 0.000 0.789 5 F N -0.745 119.216 119.950 0.018 0.000 2.186 5 F HA -0.092 4.435 4.527 0.000 0.000 0.299 5 F C 2.212 178.031 175.800 0.031 0.000 1.090 5 F CA 1.363 59.380 58.000 0.029 0.000 1.307 5 F CB -0.798 38.218 39.000 0.027 0.000 1.019 5 F HN -0.201 nan 8.300 nan 0.000 0.489 6 M N -0.370 119.256 119.600 0.043 0.000 2.108 6 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 6 M C 2.155 178.417 176.300 -0.062 0.000 1.066 6 M CA 1.869 57.130 55.300 -0.065 0.000 1.107 6 M CB -0.616 31.973 32.600 -0.019 0.000 1.356 6 M HN 0.141 nan 8.290 nan 0.000 0.406 7 E N 0.284 120.478 120.200 -0.010 0.000 2.051 7 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 7 E C 2.075 178.674 176.600 -0.002 0.000 0.991 7 E CA 1.223 57.624 56.400 0.002 0.000 0.799 7 E CB -0.095 29.617 29.700 0.020 0.000 0.748 7 E HN 0.500 nan 8.360 nan 0.000 0.449 8 A N 0.915 123.730 122.820 -0.009 0.000 1.978 8 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 8 A C 2.005 179.578 177.584 -0.019 0.000 1.170 8 A CA 1.094 53.127 52.037 -0.005 0.000 0.636 8 A CB -0.442 18.577 19.000 0.031 0.000 0.810 8 A HN 0.183 nan 8.150 nan 0.000 0.448 9 L N -1.404 119.762 121.223 -0.095 0.000 2.592 9 L HA 0.205 4.545 4.340 -0.001 0.000 0.227 9 L C 1.576 178.544 176.870 0.162 0.000 1.127 9 L CA 0.454 55.320 54.840 0.043 0.000 0.884 9 L CB -0.445 41.499 42.059 -0.191 0.000 1.065 9 L HN 0.575 nan 8.230 nan 0.000 0.457 10 G N 1.157 110.002 108.800 0.075 0.000 2.160 10 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.251 10 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.251 10 G C 0.145 175.086 174.900 0.069 0.000 1.008 10 G CA -0.101 45.049 45.100 0.082 0.000 0.724 10 G HN 0.264 nan 8.290 nan 0.000 0.514 11 L N 0.111 121.346 121.223 0.020 0.000 2.349 11 L HA 0.519 4.859 4.340 -0.001 0.000 0.275 11 L C 0.348 177.211 176.870 -0.012 0.000 1.115 11 L CA -0.503 54.330 54.840 -0.011 0.000 0.820 11 L CB 0.941 42.951 42.059 -0.082 0.000 1.135 11 L HN -0.087 nan 8.230 nan 0.000 0.445 12 K N 2.644 123.040 120.400 -0.007 0.000 2.259 12 K HA 0.465 4.785 4.320 -0.001 0.000 0.252 12 K C -0.866 175.727 176.600 -0.012 0.000 0.936 12 K CA -0.799 55.486 56.287 -0.005 0.000 0.810 12 K CB 2.620 35.125 32.500 0.008 0.000 1.143 12 K HN 0.210 nan 8.250 nan 0.000 0.427 13 V N 4.848 124.755 119.914 -0.012 0.000 2.408 13 V HA 0.120 4.239 4.120 -0.001 0.000 0.267 13 V C 1.580 177.680 176.094 0.009 0.000 1.047 13 V CA -0.125 62.167 62.300 -0.013 0.000 0.937 13 V CB 0.372 32.179 31.823 -0.026 0.000 0.999 13 V HN 0.631 nan 8.190 nan 0.000 0.472 14 L N 3.443 124.683 121.223 0.028 0.000 2.354 14 L HA 0.283 4.623 4.340 -0.001 0.000 0.212 14 L C 0.589 177.537 176.870 0.131 0.000 1.091 14 L CA 0.585 55.459 54.840 0.058 0.000 0.828 14 L CB 0.012 42.099 42.059 0.048 0.000 0.973 14 L HN 0.772 nan 8.230 nan 0.000 0.461 15 H N -0.768 118.291 119.070 -0.018 0.000 3.112 15 H HA 0.570 5.126 4.556 -0.001 0.000 0.347 15 H C -1.831 173.486 175.328 -0.019 0.000 1.188 15 H CA -0.834 55.205 56.048 -0.014 0.000 1.240 15 H CB 1.679 31.436 29.762 -0.009 0.000 1.920 15 H HN -0.182 nan 8.280 nan 0.000 0.535 16 L N 3.837 124.718 121.223 -0.569 0.000 2.476 16 L HA 0.898 5.238 4.340 -0.001 0.000 0.269 16 L C -1.475 175.106 176.870 -0.482 0.000 0.965 16 L CA 0.188 54.795 54.840 -0.387 0.000 0.845 16 L CB 1.451 43.390 42.059 -0.200 0.000 1.259 16 L HN 0.865 nan 8.230 nan 0.000 0.403 17 A N 4.606 127.240 122.820 -0.311 0.000 2.593 17 A HA 0.930 5.250 4.320 -0.001 0.000 0.290 17 A C -2.932 174.617 177.584 -0.058 0.000 1.126 17 A CA -1.586 50.350 52.037 -0.168 0.000 0.695 17 A CB 1.346 20.295 19.000 -0.084 0.000 1.290 17 A HN 0.481 nan 8.150 nan 0.000 0.414 18 P HA 0.213 nan 4.420 nan 0.000 0.256 18 P C 0.972 178.300 177.300 0.048 0.000 1.173 18 P CA 2.477 65.583 63.100 0.009 0.000 0.768 18 P CB 0.229 31.937 31.700 0.013 0.000 0.758 19 G N 1.799 110.645 108.800 0.076 0.000 2.168 19 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.257 19 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.257 19 G C 0.022 175.039 174.900 0.196 0.000 0.997 19 G CA 0.248 45.461 45.100 0.189 0.000 0.708 19 G HN 0.629 nan 8.290 nan 0.000 0.520 20 E N -0.910 119.342 120.200 0.088 0.000 2.390 20 E HA 0.754 5.103 4.350 -0.001 0.000 0.277 20 E C -0.709 175.903 176.600 0.019 0.000 0.939 20 E CA -0.379 56.074 56.400 0.087 0.000 0.769 20 E CB 1.938 31.709 29.700 0.118 0.000 1.251 20 E HN 1.255 nan 8.360 nan 0.000 0.450 21 A N 1.682 124.526 122.820 0.039 0.000 2.594 21 A HA 0.553 4.873 4.320 -0.001 0.000 0.296 21 A C -1.852 175.754 177.584 0.036 0.000 1.056 21 A CA -0.525 51.515 52.037 0.006 0.000 0.693 21 A CB 1.589 20.550 19.000 -0.066 0.000 1.278 21 A HN 0.254 nan 8.150 nan 0.000 0.408 22 V N 1.469 121.414 119.914 0.051 0.000 2.577 22 V HA 0.648 4.768 4.120 -0.001 0.000 0.303 22 V C -0.638 175.458 176.094 0.004 0.000 1.042 22 V CA -0.545 61.776 62.300 0.036 0.000 0.872 22 V CB 1.654 33.518 31.823 0.069 0.000 0.998 22 V HN 0.837 nan 8.190 nan 0.000 0.423 23 V N 3.503 123.398 119.914 -0.032 0.000 2.656 23 V HA 0.939 5.058 4.120 -0.001 0.000 0.307 23 V C 0.126 176.192 176.094 -0.046 0.000 1.051 23 V CA -0.362 61.908 62.300 -0.049 0.000 0.893 23 V CB 1.892 33.659 31.823 -0.092 0.000 0.999 23 V HN 1.043 nan 8.190 nan 0.000 0.426 24 A N 2.750 125.555 122.820 -0.026 0.000 2.423 24 A HA 1.073 5.393 4.320 -0.001 0.000 0.304 24 A C -0.036 177.555 177.584 0.011 0.000 1.104 24 A CA -0.040 51.993 52.037 -0.007 0.000 0.757 24 A CB 2.171 21.177 19.000 0.010 0.000 1.313 24 A HN 1.443 nan 8.150 nan 0.000 0.423 25 G N -0.751 108.078 108.800 0.049 0.000 2.554 25 G HA2 0.549 4.508 3.960 -0.001 0.000 0.306 25 G HA3 0.549 4.508 3.960 -0.001 0.000 0.306 25 G C -1.704 173.289 174.900 0.154 0.000 1.320 25 G CA -0.164 45.003 45.100 0.112 0.000 0.800 25 G HN 0.893 nan 8.290 nan 0.000 0.481 26 E N -0.519 119.802 120.200 0.201 0.000 2.292 26 E HA 0.525 4.874 4.350 -0.001 0.000 0.272 26 E C -0.902 175.792 176.600 0.157 0.000 0.881 26 E CA -0.708 55.785 56.400 0.155 0.000 0.754 26 E CB 2.478 32.229 29.700 0.085 0.000 1.201 26 E HN 0.323 nan 8.360 nan 0.000 0.425 27 V N 4.917 124.890 119.914 0.098 0.000 2.485 27 V HA 0.169 4.289 4.120 -0.001 0.000 0.287 27 V C 0.520 176.580 176.094 -0.056 0.000 1.022 27 V CA 0.399 62.672 62.300 -0.046 0.000 1.067 27 V CB 0.134 31.956 31.823 -0.003 0.000 0.967 27 V HN 0.642 nan 8.190 nan 0.000 0.479 28 R N 3.493 123.905 120.500 -0.147 0.000 2.810 28 R HA 0.673 5.012 4.340 -0.001 0.000 0.245 28 R C 1.428 177.535 176.300 -0.321 0.000 1.168 28 R CA -0.310 55.605 56.100 -0.309 0.000 1.096 28 R CB 0.841 30.835 30.300 -0.509 0.000 1.259 28 R HN 0.616 nan 8.270 nan 0.000 0.518 29 A N 1.054 123.726 122.820 -0.247 0.000 1.972 29 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 29 A C 1.347 178.810 177.584 -0.202 0.000 1.169 29 A CA 1.981 53.913 52.037 -0.174 0.000 0.635 29 A CB -0.563 18.361 19.000 -0.125 0.000 0.810 29 A HN 0.858 nan 8.150 nan 0.000 0.446 30 D N -1.342 118.863 120.400 -0.325 0.000 2.363 30 D HA -0.096 4.544 4.640 -0.001 0.000 0.226 30 D C 0.857 177.024 176.300 -0.221 0.000 1.020 30 D CA 0.803 54.642 54.000 -0.270 0.000 0.892 30 D CB -0.770 39.866 40.800 -0.272 0.000 0.900 30 D HN 0.757 nan 8.370 nan 0.000 0.531 31 H N -0.424 118.513 119.070 -0.221 0.000 2.586 31 H HA 0.308 4.863 4.556 -0.001 0.000 0.273 31 H C 0.541 175.792 175.328 -0.127 0.000 0.997 31 H CA -0.569 55.301 56.048 -0.296 0.000 1.177 31 H CB 0.802 30.066 29.762 -0.831 0.000 1.471 31 H HN -0.026 nan 8.280 nan 0.000 0.538 32 L N 1.869 123.100 121.223 0.013 0.000 2.439 32 L HA 0.130 4.470 4.340 -0.001 0.000 0.261 32 L C 0.478 177.402 176.870 0.091 0.000 1.153 32 L CA -0.787 54.081 54.840 0.046 0.000 0.808 32 L CB 0.543 42.603 42.059 0.001 0.000 1.126 32 L HN 0.359 nan 8.230 nan 0.000 0.460 33 N N 0.759 119.508 118.700 0.081 0.000 2.566 33 N HA 0.280 5.019 4.740 -0.001 0.000 0.299 33 N C 0.524 175.996 175.510 -0.063 0.000 1.277 33 N CA -0.750 52.325 53.050 0.042 0.000 0.965 33 N CB 0.331 38.787 38.487 -0.052 0.000 1.142 33 N HN 0.481 nan 8.380 nan 0.000 0.596 34 L N -1.060 120.041 121.223 -0.203 0.000 2.275 34 L HA -0.076 4.263 4.340 -0.001 0.000 0.215 34 L C 1.254 178.001 176.870 -0.205 0.000 1.119 34 L CA 0.977 55.676 54.840 -0.236 0.000 0.790 34 L CB -0.558 41.310 42.059 -0.318 0.000 0.919 34 L HN 0.539 nan 8.230 nan 0.000 0.443 35 H N -0.412 118.658 119.070 -0.001 0.000 2.539 35 H HA 0.179 4.734 4.556 -0.001 0.000 0.267 35 H C 1.719 177.047 175.328 -0.000 0.000 0.982 35 H CA 0.710 56.755 56.048 -0.005 0.000 1.146 35 H CB 0.372 30.125 29.762 -0.014 0.000 1.382 35 H HN 0.379 nan 8.280 nan 0.000 0.577 36 G N 1.443 110.290 108.800 0.078 0.000 2.141 36 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.231 36 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.231 36 G C 0.594 175.526 174.900 0.054 0.000 0.984 36 G CA 0.540 45.671 45.100 0.052 0.000 0.660 36 G HN 0.634 nan 8.290 nan 0.000 0.525 37 T N -2.145 112.453 114.554 0.072 0.000 2.942 37 T HA 0.844 5.193 4.350 -0.001 0.000 0.289 37 T C 0.519 175.265 174.700 0.077 0.000 1.044 37 T CA 0.317 62.459 62.100 0.069 0.000 1.023 37 T CB 1.998 70.910 68.868 0.074 0.000 1.123 37 T HN 1.807 nan 8.240 nan 0.000 0.512 38 A N 2.266 125.144 122.820 0.096 0.000 2.566 38 A HA 0.169 4.488 4.320 -0.001 0.000 0.245 38 A C 0.613 178.308 177.584 0.186 0.000 1.056 38 A CA -0.105 52.022 52.037 0.151 0.000 0.757 38 A CB -0.751 18.388 19.000 0.231 0.000 0.979 38 A HN 0.950 nan 8.150 nan 0.000 0.508 39 H N 2.381 121.521 119.070 0.117 0.000 2.928 39 H HA 0.079 4.635 4.556 -0.001 0.000 0.338 39 H C 1.584 176.992 175.328 0.134 0.000 1.047 39 H CA 1.070 57.176 56.048 0.096 0.000 1.435 39 H CB 0.983 30.811 29.762 0.110 0.000 1.428 39 H HN 0.681 nan 8.280 nan 0.000 0.590 40 G N 3.193 111.931 108.800 -0.103 0.000 2.462 40 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 40 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 40 G C 1.606 176.760 174.900 0.423 0.000 1.121 40 G CA 0.591 45.697 45.100 0.009 0.000 0.758 40 G HN 0.716 nan 8.290 nan 0.000 0.559 41 G N 0.153 109.380 108.800 0.712 0.000 2.421 41 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.217 41 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.217 41 G C 1.504 176.654 174.900 0.416 0.000 1.143 41 G CA 0.762 46.178 45.100 0.527 0.000 0.784 41 G HN 0.371 nan 8.290 nan 0.000 0.541 42 F N 1.359 121.458 119.950 0.248 0.000 2.084 42 F HA 0.099 4.625 4.527 -0.001 0.000 0.296 42 F C 2.408 178.253 175.800 0.074 0.000 1.111 42 F CA 1.022 59.053 58.000 0.051 0.000 1.224 42 F CB -0.317 38.652 39.000 -0.051 0.000 0.991 42 F HN 0.018 nan 8.300 nan 0.000 0.471 43 L N -0.847 120.419 121.223 0.072 0.000 2.042 43 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 43 L C 2.464 179.311 176.870 -0.039 0.000 1.076 43 L CA 1.909 56.730 54.840 -0.032 0.000 0.749 43 L CB -1.181 41.028 42.059 0.249 0.000 0.893 43 L HN 0.280 nan 8.230 nan 0.000 0.432 44 Y N 0.858 121.190 120.300 0.053 0.000 2.181 44 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 44 Y C 2.533 178.408 175.900 -0.041 0.000 1.146 44 Y CA 1.335 59.468 58.100 0.056 0.000 1.164 44 Y CB -0.274 38.297 38.460 0.184 0.000 0.982 44 Y HN 0.099 nan 8.280 nan 0.000 0.515 45 A N 0.253 123.171 122.820 0.163 0.000 1.940 45 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 45 A C 2.179 179.635 177.584 -0.213 0.000 1.176 45 A CA 1.875 53.961 52.037 0.082 0.000 0.631 45 A CB -1.249 17.832 19.000 0.134 0.000 0.814 45 A HN 0.598 nan 8.150 nan 0.000 0.446 46 L N -0.298 120.679 121.223 -0.410 0.000 2.005 46 L HA -0.003 4.336 4.340 -0.001 0.000 0.207 46 L C 2.621 179.250 176.870 -0.402 0.000 1.072 46 L CA 2.428 57.006 54.840 -0.435 0.000 0.744 46 L CB -1.014 40.718 42.059 -0.545 0.000 0.895 46 L HN 0.304 nan 8.230 nan 0.000 0.433 47 A N -0.668 121.854 122.820 -0.496 0.000 1.908 47 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 47 A C 2.106 179.084 177.584 -1.010 0.000 1.181 47 A CA 2.009 53.613 52.037 -0.721 0.000 0.627 47 A CB -1.198 17.316 19.000 -0.811 0.000 0.818 47 A HN 0.631 nan 8.150 nan 0.000 0.445 48 D N -0.671 119.139 120.400 -0.984 0.000 2.144 48 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 48 D C 2.107 178.277 176.300 -0.217 0.000 0.984 48 D CA 1.599 55.218 54.000 -0.635 0.000 0.834 48 D CB -0.007 40.563 40.800 -0.383 0.000 0.955 48 D HN 0.353 nan 8.370 nan 0.000 0.465 49 S N -0.384 115.190 115.700 -0.211 0.000 2.356 49 S HA -0.140 4.330 4.470 -0.001 0.000 0.223 49 S C 2.105 176.613 174.600 -0.154 0.000 1.032 49 S CA 1.089 59.213 58.200 -0.128 0.000 1.005 49 S CB -0.496 62.635 63.200 -0.116 0.000 0.867 49 S HN 0.468 nan 8.310 nan 0.000 0.449 50 A N 1.105 123.809 122.820 -0.194 0.000 1.933 50 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 50 A C 1.905 179.397 177.584 -0.154 0.000 1.175 50 A CA 1.489 53.430 52.037 -0.161 0.000 0.628 50 A CB -0.841 18.063 19.000 -0.159 0.000 0.814 50 A HN 0.517 nan 8.150 nan 0.000 0.444 51 F N 1.268 121.002 119.950 -0.361 0.000 2.102 51 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 51 F C 2.419 178.030 175.800 -0.315 0.000 1.105 51 F CA 1.228 59.030 58.000 -0.330 0.000 1.239 51 F CB -0.718 38.094 39.000 -0.313 0.000 0.991 51 F HN 0.233 nan 8.300 nan 0.000 0.474 52 A N 0.937 123.504 122.820 -0.422 0.000 1.902 52 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 52 A C 2.360 179.725 177.584 -0.364 0.000 1.181 52 A CA 1.858 53.613 52.037 -0.470 0.000 0.623 52 A CB -1.224 17.645 19.000 -0.219 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.443 53 L N -0.863 120.204 121.223 -0.260 0.000 2.027 53 L HA -0.172 4.168 4.340 -0.001 0.000 0.206 53 L C 3.136 179.865 176.870 -0.236 0.000 1.074 53 L CA 1.104 55.823 54.840 -0.202 0.000 0.745 53 L CB -0.600 41.373 42.059 -0.144 0.000 0.898 53 L HN 0.428 nan 8.230 nan 0.000 0.433 54 A N 0.270 122.916 122.820 -0.290 0.000 1.877 54 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 54 A C 2.532 179.868 177.584 -0.414 0.000 1.186 54 A CA 2.170 54.031 52.037 -0.293 0.000 0.620 54 A CB -0.827 18.008 19.000 -0.275 0.000 0.822 54 A HN 0.530 nan 8.150 nan 0.000 0.443 55 S N 0.025 115.274 115.700 -0.753 0.000 2.399 55 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 55 S C 1.502 175.960 174.600 -0.237 0.000 1.022 55 S CA 1.272 59.115 58.200 -0.595 0.000 0.983 55 S CB -0.698 62.051 63.200 -0.752 0.000 0.803 55 S HN 0.636 nan 8.310 nan 0.000 0.480 56 N N 1.475 120.032 118.700 -0.239 0.000 2.461 56 N HA -0.009 4.731 4.740 -0.001 0.000 0.188 56 N C 1.415 176.871 175.510 -0.090 0.000 1.134 56 N CA 1.249 54.216 53.050 -0.138 0.000 0.878 56 N CB -0.127 38.279 38.487 -0.135 0.000 0.972 56 N HN 0.809 nan 8.380 nan 0.000 0.456 57 T N -1.485 113.017 114.554 -0.088 0.000 3.035 57 T HA 0.078 4.427 4.350 -0.001 0.000 0.268 57 T C 1.641 176.326 174.700 -0.025 0.000 1.109 57 T CA 0.424 62.491 62.100 -0.054 0.000 1.119 57 T CB 0.137 68.975 68.868 -0.050 0.000 0.900 57 T HN -0.026 nan 8.240 nan 0.000 0.503 58 R N 1.493 121.987 120.500 -0.011 0.000 2.280 58 R HA 0.467 4.806 4.340 -0.001 0.000 0.195 58 R C 1.323 177.620 176.300 -0.005 0.000 0.935 58 R CA 0.597 56.702 56.100 0.009 0.000 1.033 58 R CB -0.204 30.122 30.300 0.044 0.000 0.964 58 R HN 0.640 nan 8.270 nan 0.000 0.489 59 G N 1.383 110.172 108.800 -0.018 0.000 2.334 59 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.566 59 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.566 59 G C -2.988 171.900 174.900 -0.020 0.000 1.413 59 G CA -1.244 43.846 45.100 -0.017 0.000 0.993 59 G HN -0.166 nan 8.290 nan 0.000 0.642 60 P HA 0.399 nan 4.420 nan 0.000 0.260 60 P C -0.050 177.257 177.300 0.011 0.000 1.185 60 P CA 1.103 64.200 63.100 -0.006 0.000 0.763 60 P CB 0.969 32.674 31.700 0.008 0.000 0.776 61 A N 3.565 126.381 122.820 -0.007 0.000 2.515 61 A HA 0.673 4.993 4.320 -0.001 0.000 0.298 61 A C -0.550 177.041 177.584 0.011 0.000 1.059 61 A CA -0.638 51.412 52.037 0.021 0.000 0.698 61 A CB 1.979 20.965 19.000 -0.023 0.000 1.289 61 A HN 0.387 nan 8.150 nan 0.000 0.404 62 V N -0.712 119.257 119.914 0.092 0.000 2.680 62 V HA 0.896 5.015 4.120 -0.001 0.000 0.309 62 V C 0.415 176.586 176.094 0.128 0.000 1.052 62 V CA -0.499 61.847 62.300 0.076 0.000 0.908 62 V CB 0.971 32.839 31.823 0.074 0.000 1.001 62 V HN 1.943 nan 8.190 nan 0.000 0.431 63 A N 3.683 126.585 122.820 0.137 0.000 2.511 63 A HA 0.610 4.930 4.320 -0.001 0.000 0.242 63 A C 0.596 178.320 177.584 0.234 0.000 1.069 63 A CA -0.062 52.150 52.037 0.292 0.000 0.763 63 A CB 0.184 19.441 19.000 0.429 0.000 1.001 63 A HN 1.040 nan 8.150 nan 0.000 0.498 64 L N 1.319 122.695 121.223 0.255 0.000 2.488 64 L HA 0.245 4.584 4.340 -0.001 0.000 0.186 64 L C 1.071 178.016 176.870 0.125 0.000 1.124 64 L CA 0.642 55.584 54.840 0.168 0.000 0.838 64 L CB 0.025 42.192 42.059 0.180 0.000 1.107 64 L HN 0.667 nan 8.230 nan 0.000 0.494 65 S N -0.970 114.797 115.700 0.112 0.000 2.571 65 S HA 0.561 5.030 4.470 -0.001 0.000 0.284 65 S C -1.145 173.410 174.600 -0.073 0.000 1.128 65 S CA -0.635 57.582 58.200 0.028 0.000 0.970 65 S CB 1.311 64.516 63.200 0.007 0.000 1.039 65 S HN 0.217 nan 8.310 nan 0.000 0.485 66 C N 3.715 122.933 119.300 -0.136 0.000 2.626 66 C HA 0.730 5.189 4.460 -0.001 0.000 0.310 66 C C -0.193 174.579 174.990 -0.363 0.000 1.191 66 C CA -0.913 57.847 59.018 -0.430 0.000 1.517 66 C CB 1.373 28.888 27.740 -0.375 0.000 2.102 66 C HN 0.984 nan 8.230 nan 0.000 0.479 67 R N 2.190 122.350 120.500 -0.566 0.000 2.599 67 R HA 0.785 5.125 4.340 -0.001 0.000 0.295 67 R C -1.246 174.818 176.300 -0.394 0.000 0.963 67 R CA -0.510 55.382 56.100 -0.346 0.000 0.883 67 R CB 1.351 31.500 30.300 -0.250 0.000 1.171 67 R HN 0.768 nan 8.270 nan 0.000 0.450 68 M N 3.526 123.003 119.600 -0.205 0.000 2.190 68 M HA 0.376 4.855 4.480 -0.001 0.000 0.312 68 M C -1.854 174.208 176.300 -0.398 0.000 0.990 68 M CA -0.227 54.916 55.300 -0.260 0.000 0.927 68 M CB 1.854 34.400 32.600 -0.091 0.000 1.571 68 M HN 0.494 nan 8.290 nan 0.000 0.427 69 D N 4.507 124.612 120.400 -0.491 0.000 2.344 69 D HA 0.269 4.909 4.640 -0.001 0.000 0.239 69 D C -1.483 174.298 176.300 -0.865 0.000 1.064 69 D CA 0.111 53.825 54.000 -0.476 0.000 0.829 69 D CB 1.089 41.739 40.800 -0.251 0.000 1.129 69 D HN 0.521 nan 8.370 nan 0.000 0.506 70 Y N 1.572 121.660 120.300 -0.353 0.000 2.326 70 Y HA 0.196 4.745 4.550 -0.001 0.000 0.337 70 Y C 0.709 176.502 175.900 -0.179 0.000 1.023 70 Y CA -0.641 57.272 58.100 -0.313 0.000 1.143 70 Y CB 0.705 39.112 38.460 -0.088 0.000 1.183 70 Y HN 0.303 nan 8.280 nan 0.000 0.485 71 F N 0.230 120.283 119.950 0.171 0.000 2.557 71 F HA 0.358 4.885 4.527 -0.001 0.000 0.278 71 F C 0.383 176.243 175.800 0.100 0.000 1.051 71 F CA -0.469 57.595 58.000 0.107 0.000 1.357 71 F CB 0.137 39.177 39.000 0.067 0.000 1.104 71 F HN 0.156 nan 8.300 nan 0.000 0.654 72 R N 1.079 121.753 120.500 0.289 0.000 2.628 72 R HA 0.434 4.773 4.340 -0.001 0.000 0.288 72 R C -2.762 173.629 176.300 0.152 0.000 0.980 72 R CA -1.840 54.374 56.100 0.189 0.000 0.891 72 R CB 1.667 32.069 30.300 0.170 0.000 1.188 72 R HN -0.148 nan 8.270 nan 0.000 0.450 73 P HA 0.295 nan 4.420 nan 0.000 0.281 73 P C -0.937 176.420 177.300 0.094 0.000 1.249 73 P CA -0.377 62.777 63.100 0.091 0.000 0.810 73 P CB 1.248 32.984 31.700 0.060 0.000 1.008 74 L N 0.978 122.261 121.223 0.100 0.000 2.381 74 L HA 0.658 4.998 4.340 -0.001 0.000 0.268 74 L C 0.847 177.764 176.870 0.078 0.000 0.997 74 L CA -0.776 54.122 54.840 0.096 0.000 0.818 74 L CB 2.298 44.432 42.059 0.126 0.000 1.310 74 L HN 0.479 nan 8.230 nan 0.000 0.416 75 G N 0.572 109.408 108.800 0.060 0.000 2.491 75 G HA2 0.655 4.615 3.960 -0.001 0.000 0.327 75 G HA3 0.655 4.615 3.960 -0.001 0.000 0.327 75 G C -0.442 174.475 174.900 0.029 0.000 1.189 75 G CA -0.487 44.638 45.100 0.041 0.000 0.956 75 G HN 0.753 nan 8.290 nan 0.000 0.491 76 A N -1.268 121.557 122.820 0.008 0.000 2.520 76 A HA 0.517 4.836 4.320 -0.001 0.000 0.235 76 A C 1.593 179.177 177.584 -0.000 0.000 1.065 76 A CA 1.363 53.392 52.037 -0.013 0.000 0.764 76 A CB -0.248 18.731 19.000 -0.035 0.000 1.002 76 A HN 2.570 nan 8.150 nan 0.000 0.502 77 G N 0.208 109.008 108.800 -0.001 0.000 2.234 77 G HA2 0.148 4.108 3.960 -0.001 0.000 0.235 77 G HA3 0.148 4.108 3.960 -0.001 0.000 0.235 77 G C 0.634 175.552 174.900 0.030 0.000 0.997 77 G CA 0.426 45.532 45.100 0.010 0.000 0.623 77 G HN 2.252 nan 8.290 nan 0.000 0.514 78 A N 0.740 123.586 122.820 0.043 0.000 2.450 78 A HA 0.669 4.988 4.320 -0.001 0.000 0.255 78 A C 0.730 178.361 177.584 0.078 0.000 1.096 78 A CA 0.232 52.306 52.037 0.061 0.000 0.778 78 A CB 0.162 19.207 19.000 0.075 0.000 1.031 78 A HN 0.533 nan 8.150 nan 0.000 0.494 79 R N 0.966 121.507 120.500 0.068 0.000 2.308 79 R HA 0.519 4.858 4.340 -0.001 0.000 0.305 79 R C -0.600 175.747 176.300 0.078 0.000 1.053 79 R CA -0.246 55.896 56.100 0.071 0.000 0.957 79 R CB 1.474 31.804 30.300 0.050 0.000 1.022 79 R HN 0.504 nan 8.270 nan 0.000 0.461 80 V N 2.348 122.315 119.914 0.088 0.000 3.007 80 V HA 0.521 4.641 4.120 -0.001 0.000 0.311 80 V C -1.647 174.467 176.094 0.034 0.000 1.120 80 V CA -0.574 61.769 62.300 0.072 0.000 0.980 80 V CB 2.328 34.215 31.823 0.107 0.000 1.033 80 V HN 0.963 nan 8.190 nan 0.000 0.429 81 E N 4.407 124.613 120.200 0.010 0.000 2.356 81 E HA 0.858 5.207 4.350 -0.001 0.000 0.275 81 E C -1.153 175.426 176.600 -0.035 0.000 0.904 81 E CA -0.608 55.784 56.400 -0.014 0.000 0.757 81 E CB 2.085 31.785 29.700 0.001 0.000 1.232 81 E HN 1.098 nan 8.360 nan 0.000 0.442 82 A N 2.179 124.962 122.820 -0.062 0.000 2.319 82 A HA 0.739 5.059 4.320 -0.001 0.000 0.310 82 A C -0.910 176.641 177.584 -0.054 0.000 1.152 82 A CA -0.898 51.090 52.037 -0.082 0.000 0.783 82 A CB 1.105 20.006 19.000 -0.164 0.000 1.184 82 A HN 0.546 nan 8.150 nan 0.000 0.474 83 R N 2.369 122.855 120.500 -0.023 0.000 2.265 83 R HA 0.649 4.989 4.340 -0.001 0.000 0.328 83 R C -0.386 175.930 176.300 0.027 0.000 0.969 83 R CA 0.158 56.264 56.100 0.009 0.000 0.832 83 R CB 1.055 31.370 30.300 0.025 0.000 1.139 83 R HN 0.878 nan 8.270 nan 0.000 0.457 84 A N 4.533 127.376 122.820 0.038 0.000 2.274 84 A HA 0.572 4.891 4.320 -0.001 0.000 0.309 84 A C -0.601 177.084 177.584 0.168 0.000 1.226 84 A CA -0.529 51.567 52.037 0.098 0.000 0.853 84 A CB 0.751 19.781 19.000 0.050 0.000 1.146 84 A HN 0.691 nan 8.150 nan 0.000 0.518 85 V N 0.385 120.433 119.914 0.224 0.000 2.823 85 V HA 0.612 4.732 4.120 -0.001 0.000 0.312 85 V C -0.274 175.963 176.094 0.240 0.000 1.072 85 V CA -0.880 61.543 62.300 0.206 0.000 0.937 85 V CB 1.624 33.515 31.823 0.113 0.000 1.013 85 V HN 0.902 nan 8.190 nan 0.000 0.430 86 E N 1.624 121.904 120.200 0.133 0.000 2.180 86 E HA 0.387 4.736 4.350 -0.001 0.000 0.283 86 E C 0.690 177.187 176.600 -0.171 0.000 1.061 86 E CA -0.114 56.162 56.400 -0.207 0.000 0.861 86 E CB 1.724 31.338 29.700 -0.144 0.000 1.056 86 E HN 0.867 nan 8.360 nan 0.000 0.407 87 V N 1.475 121.257 119.914 -0.221 0.000 3.125 87 V HA 0.262 4.381 4.120 -0.001 0.000 0.249 87 V C 0.391 176.408 176.094 -0.128 0.000 1.113 87 V CA 0.238 62.467 62.300 -0.118 0.000 1.106 87 V CB -0.077 31.705 31.823 -0.067 0.000 0.768 87 V HN 0.527 nan 8.190 nan 0.000 0.468 88 N N -0.216 118.367 118.700 -0.195 0.000 2.324 88 N HA 0.555 5.295 4.740 -0.001 0.000 0.285 88 N C -1.765 173.641 175.510 -0.174 0.000 1.076 88 N CA -0.500 52.465 53.050 -0.141 0.000 0.864 88 N CB 2.249 40.680 38.487 -0.093 0.000 1.632 88 N HN 0.242 nan 8.380 nan 0.000 0.478 89 L N 2.443 123.598 121.223 -0.113 0.000 2.415 89 L HA 0.669 5.009 4.340 -0.001 0.000 0.268 89 L C -1.084 175.752 176.870 -0.057 0.000 0.984 89 L CA -0.048 54.740 54.840 -0.087 0.000 0.853 89 L CB 1.078 43.098 42.059 -0.066 0.000 1.215 89 L HN 0.568 nan 8.230 nan 0.000 0.419 90 S N 3.495 119.163 115.700 -0.053 0.000 2.767 90 S HA 0.545 5.015 4.470 -0.001 0.000 0.300 90 S C 1.106 175.670 174.600 -0.060 0.000 1.123 90 S CA -0.757 57.412 58.200 -0.052 0.000 0.992 90 S CB 1.796 64.964 63.200 -0.053 0.000 1.138 90 S HN 0.645 nan 8.310 nan 0.000 0.550 91 R N 0.082 120.543 120.500 -0.066 0.000 2.115 91 R HA 0.099 4.439 4.340 -0.001 0.000 0.226 91 R C 1.494 177.717 176.300 -0.128 0.000 1.100 91 R CA 1.031 57.085 56.100 -0.076 0.000 0.980 91 R CB -0.063 30.200 30.300 -0.062 0.000 0.875 91 R HN 0.282 nan 8.270 nan 0.000 0.445 92 R N -0.494 119.906 120.500 -0.166 0.000 2.307 92 R HA 0.104 4.444 4.340 -0.001 0.000 0.200 92 R C 0.114 176.203 176.300 -0.353 0.000 0.893 92 R CA 0.663 56.571 56.100 -0.320 0.000 1.042 92 R CB 1.038 31.151 30.300 -0.312 0.000 1.059 92 R HN 0.232 nan 8.270 nan 0.000 0.530 93 T N -3.422 111.032 114.554 -0.166 0.000 2.843 93 T HA 0.866 5.216 4.350 -0.001 0.000 0.302 93 T C -1.118 173.573 174.700 -0.015 0.000 1.232 93 T CA -0.734 61.321 62.100 -0.074 0.000 1.009 93 T CB 2.305 71.161 68.868 -0.020 0.000 1.254 93 T HN -0.021 nan 8.240 nan 0.000 0.504 94 A N 0.747 123.602 122.820 0.059 0.000 2.574 94 A HA 0.807 5.127 4.320 -0.001 0.000 0.297 94 A C -0.585 177.056 177.584 0.096 0.000 1.062 94 A CA -0.856 51.201 52.037 0.033 0.000 0.686 94 A CB 1.744 20.816 19.000 0.119 0.000 1.285 94 A HN 0.963 nan 8.150 nan 0.000 0.403 95 T N 1.392 115.872 114.554 -0.124 0.000 2.861 95 T HA 0.689 5.039 4.350 -0.001 0.000 0.287 95 T C -1.527 173.025 174.700 -0.247 0.000 1.003 95 T CA -0.018 62.083 62.100 0.001 0.000 0.977 95 T CB 0.724 69.586 68.868 -0.009 0.000 0.996 95 T HN 0.419 nan 8.240 nan 0.000 0.448 96 Y N 0.778 121.207 120.300 0.215 0.000 2.536 96 Y HA 0.635 5.184 4.550 -0.001 0.000 0.347 96 Y C 0.303 176.294 175.900 0.152 0.000 1.000 96 Y CA -1.317 56.909 58.100 0.211 0.000 1.051 96 Y CB 1.628 40.303 38.460 0.359 0.000 1.259 96 Y HN 0.413 nan 8.280 nan 0.000 0.468 97 R N 1.559 122.211 120.500 0.253 0.000 2.393 97 R HA 0.794 5.134 4.340 -0.001 0.000 0.310 97 R C -2.085 174.334 176.300 0.198 0.000 0.968 97 R CA -0.594 55.612 56.100 0.177 0.000 0.867 97 R CB 1.097 31.458 30.300 0.101 0.000 1.124 97 R HN 0.596 nan 8.270 nan 0.000 0.450 98 V N 4.666 124.696 119.914 0.193 0.000 2.409 98 V HA 0.249 4.368 4.120 -0.001 0.000 0.290 98 V C -0.629 175.496 176.094 0.052 0.000 1.017 98 V CA -0.797 61.554 62.300 0.085 0.000 0.841 98 V CB 1.562 33.335 31.823 -0.082 0.000 1.003 98 V HN 0.825 nan 8.190 nan 0.000 0.426 99 E N 3.480 123.703 120.200 0.038 0.000 2.227 99 E HA 0.501 4.851 4.350 -0.001 0.000 0.282 99 E C -0.997 175.606 176.600 0.005 0.000 1.015 99 E CA -0.575 55.851 56.400 0.043 0.000 0.823 99 E CB 2.387 32.123 29.700 0.060 0.000 1.081 99 E HN 0.425 nan 8.360 nan 0.000 0.396 100 V N 4.270 124.184 119.914 -0.000 0.000 2.347 100 V HA 0.271 4.390 4.120 -0.001 0.000 0.280 100 V C 0.131 176.245 176.094 0.032 0.000 1.021 100 V CA -0.611 61.677 62.300 -0.019 0.000 0.847 100 V CB 0.964 32.754 31.823 -0.055 0.000 0.990 100 V HN 0.507 nan 8.190 nan 0.000 0.444 101 V N 2.029 121.962 119.914 0.032 0.000 3.001 101 V HA 0.968 5.087 4.120 -0.001 0.000 0.314 101 V C -0.429 175.696 176.094 0.052 0.000 1.099 101 V CA -0.612 61.720 62.300 0.053 0.000 0.989 101 V CB 2.270 34.121 31.823 0.047 0.000 1.040 101 V HN 0.749 nan 8.190 nan 0.000 0.434 102 S N 1.392 117.128 115.700 0.060 0.000 2.649 102 S HA 0.500 4.969 4.470 -0.001 0.000 0.274 102 S C -0.488 174.143 174.600 0.051 0.000 1.176 102 S CA -0.211 58.025 58.200 0.059 0.000 0.988 102 S CB 0.948 64.192 63.200 0.073 0.000 1.071 102 S HN 1.203 nan 8.310 nan 0.000 0.478 103 E N 2.616 122.841 120.200 0.041 0.000 2.360 103 E HA -0.218 4.132 4.350 -0.001 0.000 0.238 103 E C 0.876 177.495 176.600 0.032 0.000 1.186 103 E CA 1.294 57.715 56.400 0.034 0.000 0.719 103 E CB -1.953 27.768 29.700 0.035 0.000 1.236 103 E HN 1.712 nan 8.360 nan 0.000 0.386 104 G N -0.489 108.330 108.800 0.032 0.000 2.189 104 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.267 104 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.267 104 G C 0.219 175.141 174.900 0.036 0.000 0.975 104 G CA 1.089 46.207 45.100 0.029 0.000 0.644 104 G HN 0.337 nan 8.290 nan 0.000 0.537 105 K N -0.434 119.995 120.400 0.048 0.000 2.182 105 K HA 0.600 4.920 4.320 -0.001 0.000 0.262 105 K C -0.363 176.290 176.600 0.089 0.000 0.957 105 K CA -1.148 55.175 56.287 0.060 0.000 0.842 105 K CB 2.124 34.661 32.500 0.062 0.000 1.099 105 K HN 0.055 nan 8.250 nan 0.000 0.438 106 L N 4.344 125.632 121.223 0.110 0.000 2.407 106 L HA 0.019 4.358 4.340 -0.001 0.000 0.282 106 L C 0.585 177.625 176.870 0.283 0.000 1.110 106 L CA 0.490 55.440 54.840 0.183 0.000 0.863 106 L CB 0.701 42.880 42.059 0.201 0.000 1.207 106 L HN 0.575 nan 8.230 nan 0.000 0.454 107 V N 4.710 124.746 119.914 0.204 0.000 2.649 107 V HA 0.347 4.467 4.120 -0.001 0.000 0.248 107 V C 0.881 177.031 176.094 0.093 0.000 1.054 107 V CA 1.063 63.473 62.300 0.184 0.000 1.073 107 V CB -0.453 31.444 31.823 0.123 0.000 0.699 107 V HN 0.903 nan 8.190 nan 0.000 0.463 108 A N -0.540 122.258 122.820 -0.036 0.000 2.608 108 A HA 0.719 5.039 4.320 -0.001 0.000 0.292 108 A C -2.090 175.321 177.584 -0.289 0.000 1.066 108 A CA -0.403 51.370 52.037 -0.441 0.000 0.676 108 A CB 1.645 20.445 19.000 -0.333 0.000 1.277 108 A HN 0.081 nan 8.150 nan 0.000 0.413 109 L N 0.886 121.846 121.223 -0.439 0.000 2.385 109 L HA 0.885 5.224 4.340 -0.001 0.000 0.273 109 L C -1.502 175.311 176.870 -0.094 0.000 0.990 109 L CA -0.518 54.261 54.840 -0.101 0.000 0.821 109 L CB 1.418 43.534 42.059 0.094 0.000 1.279 109 L HN 0.782 nan 8.230 nan 0.000 0.412 110 F N 3.382 123.216 119.950 -0.193 0.000 2.520 110 F HA 0.807 5.334 4.527 -0.000 0.000 0.322 110 F C -0.734 174.955 175.800 -0.185 0.000 1.103 110 F CA -0.131 57.730 58.000 -0.232 0.000 0.926 110 F CB 2.157 40.977 39.000 -0.301 0.000 1.154 110 F HN 0.511 nan 8.300 nan 0.000 0.453 111 T N 4.040 118.230 114.554 -0.607 0.000 2.879 111 T HA 0.729 5.079 4.350 -0.001 0.000 0.290 111 T C -0.469 173.744 174.700 -0.812 0.000 0.993 111 T CA -0.767 61.085 62.100 -0.414 0.000 0.975 111 T CB 1.356 70.075 68.868 -0.248 0.000 0.981 111 T HN 0.955 nan 8.240 nan 0.000 0.439 112 G N 1.296 109.781 108.800 -0.526 0.000 2.667 112 G HA2 0.639 4.598 3.960 -0.001 0.000 0.298 112 G HA3 0.639 4.598 3.960 -0.001 0.000 0.298 112 G C -1.082 173.859 174.900 0.069 0.000 1.377 112 G CA -0.570 44.126 45.100 -0.673 0.000 0.964 112 G HN 0.613 nan 8.290 nan 0.000 0.493 113 T N 0.447 115.127 114.554 0.210 0.000 2.863 113 T HA 0.671 5.021 4.350 -0.001 0.000 0.285 113 T C 0.173 175.151 174.700 0.462 0.000 1.009 113 T CA -0.441 61.866 62.100 0.345 0.000 0.989 113 T CB 1.622 70.586 68.868 0.160 0.000 1.004 113 T HN 1.084 nan 8.240 nan 0.000 0.455 114 V N 0.574 120.727 119.914 0.398 0.000 3.019 114 V HA 0.836 4.955 4.120 -0.001 0.000 0.317 114 V C -0.987 175.250 176.094 0.237 0.000 1.094 114 V CA -1.275 61.199 62.300 0.290 0.000 1.000 114 V CB 1.705 33.614 31.823 0.143 0.000 1.060 114 V HN 0.752 nan 8.190 nan 0.000 0.443 115 F N 2.605 122.604 119.950 0.082 0.000 2.404 115 F HA 0.659 5.186 4.527 0.000 0.000 0.354 115 F C 0.549 176.371 175.800 0.037 0.000 1.122 115 F CA -0.785 57.248 58.000 0.056 0.000 1.080 115 F CB 1.184 40.211 39.000 0.045 0.000 1.131 115 F HN 0.556 nan 8.300 nan 0.000 0.471 116 R N 7.395 127.715 120.500 -0.301 0.000 2.216 116 R HA 0.367 4.706 4.340 -0.001 0.000 0.332 116 R C -0.252 175.968 176.300 -0.133 0.000 1.056 116 R CA -0.541 55.470 56.100 -0.149 0.000 0.901 116 R CB 0.697 30.907 30.300 -0.151 0.000 1.039 116 R HN 0.702 nan 8.270 nan 0.000 0.456 117 L N 0.000 121.280 121.223 0.095 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 117 L CA 0.000 54.938 54.840 0.163 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