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_F 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 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 3 D N 1.342 121.753 120.400 0.019 0.000 2.420 3 D HA 0.240 4.880 4.640 -0.000 0.000 0.255 3 D C -2.125 174.214 176.300 0.065 0.000 1.185 3 D CA -1.808 52.216 54.000 0.040 0.000 0.904 3 D CB 2.075 42.895 40.800 0.033 0.000 1.102 3 D HN -0.221 nan 8.370 nan 0.000 0.534 4 P HA -0.114 nan 4.420 nan 0.000 0.216 4 P C 1.332 178.734 177.300 0.169 0.000 1.153 4 P CA 0.573 63.734 63.100 0.103 0.000 0.858 4 P CB 0.131 31.888 31.700 0.094 0.000 0.789 5 F N -0.557 119.403 119.950 0.016 0.000 2.113 5 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 5 F C 2.252 178.069 175.800 0.028 0.000 1.103 5 F CA 1.421 59.436 58.000 0.025 0.000 1.248 5 F CB -0.859 38.154 39.000 0.023 0.000 0.999 5 F HN -0.208 nan 8.300 nan 0.000 0.475 6 M N -0.292 119.334 119.600 0.043 0.000 2.108 6 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 6 M C 2.269 178.534 176.300 -0.059 0.000 1.066 6 M CA 2.109 57.370 55.300 -0.065 0.000 1.107 6 M CB -0.660 31.929 32.600 -0.018 0.000 1.356 6 M HN 0.209 nan 8.290 nan 0.000 0.406 7 E N 0.388 120.583 120.200 -0.008 0.000 2.051 7 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 7 E C 1.943 178.541 176.600 -0.003 0.000 0.991 7 E CA 1.370 57.771 56.400 0.003 0.000 0.799 7 E CB 0.003 29.716 29.700 0.022 0.000 0.748 7 E HN 0.487 nan 8.360 nan 0.000 0.449 8 A N 0.719 123.534 122.820 -0.007 0.000 1.972 8 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 8 A C 2.080 179.646 177.584 -0.029 0.000 1.169 8 A CA 0.930 52.964 52.037 -0.004 0.000 0.635 8 A CB -0.442 18.582 19.000 0.040 0.000 0.810 8 A HN 0.306 nan 8.150 nan 0.000 0.446 9 L N -1.214 119.938 121.223 -0.119 0.000 2.554 9 L HA 0.142 4.482 4.340 -0.000 0.000 0.226 9 L C 1.620 178.563 176.870 0.123 0.000 1.137 9 L CA 0.503 55.332 54.840 -0.018 0.000 0.863 9 L CB -0.327 41.593 42.059 -0.232 0.000 0.985 9 L HN 0.577 nan 8.230 nan 0.000 0.451 10 G N 0.880 109.711 108.800 0.052 0.000 2.176 10 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 10 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 10 G C 0.114 175.052 174.900 0.064 0.000 1.024 10 G CA -0.152 44.988 45.100 0.067 0.000 0.755 10 G HN 0.227 nan 8.290 nan 0.000 0.507 11 L N -0.533 120.702 121.223 0.020 0.000 2.395 11 L HA 0.608 4.947 4.340 -0.000 0.000 0.269 11 L C 0.645 177.512 176.870 -0.005 0.000 1.133 11 L CA -0.452 54.386 54.840 -0.003 0.000 0.812 11 L CB 1.450 43.470 42.059 -0.066 0.000 1.125 11 L HN 0.216 nan 8.230 nan 0.000 0.452 12 K N 1.545 121.943 120.400 -0.003 0.000 2.378 12 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 12 K C -1.368 175.228 176.600 -0.007 0.000 0.931 12 K CA -0.676 55.611 56.287 -0.001 0.000 0.794 12 K CB 2.153 34.660 32.500 0.011 0.000 1.181 12 K HN 0.317 nan 8.250 nan 0.000 0.425 13 V N 6.577 126.486 119.914 -0.009 0.000 2.455 13 V HA 0.118 4.238 4.120 -0.000 0.000 0.273 13 V C 0.977 177.077 176.094 0.010 0.000 1.045 13 V CA -0.133 62.162 62.300 -0.009 0.000 0.976 13 V CB 0.917 32.727 31.823 -0.021 0.000 0.993 13 V HN 0.820 nan 8.190 nan 0.000 0.475 14 L N 3.352 124.595 121.223 0.032 0.000 2.470 14 L HA 0.353 4.693 4.340 -0.000 0.000 0.219 14 L C 0.514 177.459 176.870 0.125 0.000 1.071 14 L CA 0.357 55.233 54.840 0.059 0.000 0.850 14 L CB 0.139 42.230 42.059 0.052 0.000 1.040 14 L HN 0.746 nan 8.230 nan 0.000 0.475 15 H N -0.339 118.723 119.070 -0.013 0.000 3.086 15 H HA 0.614 5.170 4.556 -0.000 0.000 0.353 15 H C -1.768 173.552 175.328 -0.013 0.000 1.134 15 H CA -0.787 55.255 56.048 -0.009 0.000 1.248 15 H CB 1.946 31.706 29.762 -0.004 0.000 1.878 15 H HN -0.161 nan 8.280 nan 0.000 0.527 16 L N 4.214 125.142 121.223 -0.492 0.000 2.516 16 L HA 0.878 5.217 4.340 -0.000 0.000 0.267 16 L C -1.563 175.072 176.870 -0.391 0.000 0.957 16 L CA 0.142 54.790 54.840 -0.319 0.000 0.860 16 L CB 1.371 43.330 42.059 -0.166 0.000 1.265 16 L HN 0.847 nan 8.230 nan 0.000 0.403 17 A N 4.603 127.269 122.820 -0.257 0.000 2.583 17 A HA 0.954 5.273 4.320 -0.000 0.000 0.289 17 A C -2.955 174.603 177.584 -0.044 0.000 1.151 17 A CA -1.590 50.359 52.037 -0.147 0.000 0.695 17 A CB 1.314 20.254 19.000 -0.101 0.000 1.290 17 A HN 0.478 nan 8.150 nan 0.000 0.419 18 P HA 0.263 nan 4.420 nan 0.000 0.258 18 P C 0.906 178.239 177.300 0.055 0.000 1.187 18 P CA 2.357 65.466 63.100 0.015 0.000 0.767 18 P CB 0.315 32.024 31.700 0.015 0.000 0.770 19 G N 2.282 111.134 108.800 0.086 0.000 2.166 19 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 19 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 19 G C -0.063 174.967 174.900 0.217 0.000 0.986 19 G CA 0.519 45.735 45.100 0.192 0.000 0.683 19 G HN 0.692 nan 8.290 nan 0.000 0.527 20 E N -1.392 118.880 120.200 0.120 0.000 2.413 20 E HA 0.815 5.165 4.350 -0.000 0.000 0.277 20 E C -0.632 176.006 176.600 0.064 0.000 0.958 20 E CA -0.679 55.797 56.400 0.126 0.000 0.779 20 E CB 1.873 31.663 29.700 0.150 0.000 1.278 20 E HN 1.531 nan 8.360 nan 0.000 0.456 21 A N 1.210 124.076 122.820 0.078 0.000 2.594 21 A HA 0.575 4.895 4.320 -0.000 0.000 0.296 21 A C -1.704 175.917 177.584 0.061 0.000 1.061 21 A CA -0.644 51.418 52.037 0.041 0.000 0.689 21 A CB 1.942 20.920 19.000 -0.036 0.000 1.280 21 A HN 0.405 nan 8.150 nan 0.000 0.406 22 V N 1.606 121.563 119.914 0.072 0.000 2.525 22 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 22 V C -0.581 175.521 176.094 0.014 0.000 1.034 22 V CA -0.543 61.785 62.300 0.047 0.000 0.863 22 V CB 1.501 33.370 31.823 0.077 0.000 0.999 22 V HN 0.803 nan 8.190 nan 0.000 0.423 23 V N 3.499 123.398 119.914 -0.026 0.000 2.628 23 V HA 0.945 5.065 4.120 -0.000 0.000 0.306 23 V C 0.250 176.320 176.094 -0.040 0.000 1.045 23 V CA -0.383 61.891 62.300 -0.043 0.000 0.905 23 V CB 1.890 33.662 31.823 -0.085 0.000 0.997 23 V HN 1.025 nan 8.190 nan 0.000 0.436 24 A N 2.536 125.343 122.820 -0.021 0.000 2.423 24 A HA 1.058 5.378 4.320 -0.000 0.000 0.304 24 A C -0.045 177.550 177.584 0.018 0.000 1.104 24 A CA -0.034 52.002 52.037 -0.002 0.000 0.757 24 A CB 2.124 21.133 19.000 0.015 0.000 1.313 24 A HN 1.372 nan 8.150 nan 0.000 0.423 25 G N -0.695 108.141 108.800 0.059 0.000 2.606 25 G HA2 0.574 4.534 3.960 -0.000 0.000 0.300 25 G HA3 0.574 4.534 3.960 -0.000 0.000 0.300 25 G C -1.663 173.344 174.900 0.178 0.000 1.360 25 G CA -0.259 44.922 45.100 0.135 0.000 0.783 25 G HN 0.853 nan 8.290 nan 0.000 0.484 26 E N -0.877 119.463 120.200 0.233 0.000 2.340 26 E HA 0.493 4.843 4.350 -0.000 0.000 0.273 26 E C -1.065 175.637 176.600 0.169 0.000 0.891 26 E CA -0.729 55.773 56.400 0.170 0.000 0.757 26 E CB 2.644 32.398 29.700 0.091 0.000 1.231 26 E HN 0.245 nan 8.360 nan 0.000 0.439 27 V N 5.092 125.064 119.914 0.096 0.000 2.341 27 V HA 0.175 4.295 4.120 -0.000 0.000 0.248 27 V C 0.577 176.620 176.094 -0.085 0.000 1.107 27 V CA 0.139 62.420 62.300 -0.031 0.000 1.069 27 V CB -0.633 31.201 31.823 0.017 0.000 1.177 27 V HN 0.562 nan 8.190 nan 0.000 0.492 28 R N 2.888 123.265 120.500 -0.205 0.000 2.652 28 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 28 R C 1.705 177.803 176.300 -0.336 0.000 1.129 28 R CA 0.056 55.952 56.100 -0.340 0.000 1.200 28 R CB 0.400 30.379 30.300 -0.536 0.000 1.146 28 R HN 0.588 nan 8.270 nan 0.000 0.581 29 A N 1.366 124.040 122.820 -0.244 0.000 1.940 29 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 29 A C 1.431 178.900 177.584 -0.191 0.000 1.176 29 A CA 1.975 53.912 52.037 -0.167 0.000 0.631 29 A CB -0.576 18.355 19.000 -0.117 0.000 0.814 29 A HN 0.897 nan 8.150 nan 0.000 0.446 30 D N -1.350 118.867 120.400 -0.304 0.000 2.378 30 D HA -0.122 4.518 4.640 -0.000 0.000 0.227 30 D C 0.834 177.028 176.300 -0.177 0.000 1.012 30 D CA 0.855 54.711 54.000 -0.241 0.000 0.905 30 D CB -0.700 39.951 40.800 -0.248 0.000 0.895 30 D HN 0.778 nan 8.370 nan 0.000 0.532 31 H N -0.440 118.498 119.070 -0.219 0.000 2.652 31 H HA 0.300 4.856 4.556 -0.000 0.000 0.274 31 H C 0.566 175.824 175.328 -0.118 0.000 1.021 31 H CA -0.592 55.270 56.048 -0.310 0.000 1.187 31 H CB 0.892 30.131 29.762 -0.872 0.000 1.505 31 H HN -0.030 nan 8.280 nan 0.000 0.530 32 L N 2.152 123.395 121.223 0.033 0.000 2.418 32 L HA 0.102 4.442 4.340 -0.000 0.000 0.265 32 L C 0.464 177.403 176.870 0.115 0.000 1.143 32 L CA -0.654 54.222 54.840 0.060 0.000 0.809 32 L CB 0.559 42.627 42.059 0.015 0.000 1.124 32 L HN 0.389 nan 8.230 nan 0.000 0.456 33 N N 1.090 119.838 118.700 0.079 0.000 2.593 33 N HA 0.262 5.002 4.740 -0.000 0.000 0.304 33 N C 0.487 175.971 175.510 -0.043 0.000 1.296 33 N CA -0.764 52.298 53.050 0.021 0.000 0.950 33 N CB 0.060 38.405 38.487 -0.238 0.000 1.127 33 N HN 0.378 nan 8.380 nan 0.000 0.587 34 L N -2.979 118.151 121.223 -0.155 0.000 2.456 34 L HA 0.163 4.503 4.340 -0.000 0.000 0.224 34 L C 1.227 178.071 176.870 -0.044 0.000 1.148 34 L CA 1.381 56.146 54.840 -0.125 0.000 0.825 34 L CB -1.515 40.440 42.059 -0.173 0.000 0.937 34 L HN 0.504 nan 8.230 nan 0.000 0.450 35 H N 0.638 119.692 119.070 -0.028 0.000 2.563 35 H HA 0.417 4.973 4.556 -0.000 0.000 0.264 35 H C 1.847 177.166 175.328 -0.015 0.000 0.957 35 H CA 0.053 56.085 56.048 -0.027 0.000 1.173 35 H CB 0.354 30.090 29.762 -0.043 0.000 1.420 35 H HN 0.428 nan 8.280 nan 0.000 0.551 36 G N 1.173 110.029 108.800 0.094 0.000 2.157 36 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.239 36 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.239 36 G C 0.620 175.552 174.900 0.053 0.000 0.982 36 G CA 0.553 45.687 45.100 0.057 0.000 0.650 36 G HN 0.637 nan 8.290 nan 0.000 0.527 37 T N -2.035 112.558 114.554 0.066 0.000 2.940 37 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 37 T C 0.577 175.317 174.700 0.066 0.000 1.045 37 T CA 0.281 62.418 62.100 0.062 0.000 1.018 37 T CB 1.920 70.827 68.868 0.065 0.000 1.151 37 T HN 1.783 nan 8.240 nan 0.000 0.529 38 A N 1.773 124.648 122.820 0.092 0.000 2.548 38 A HA 0.172 4.492 4.320 -0.000 0.000 0.247 38 A C 0.567 178.253 177.584 0.170 0.000 1.067 38 A CA -0.113 52.015 52.037 0.151 0.000 0.757 38 A CB -0.742 18.395 19.000 0.228 0.000 0.996 38 A HN 0.915 nan 8.150 nan 0.000 0.504 39 H N 2.394 121.537 119.070 0.123 0.000 2.964 39 H HA 0.078 4.634 4.556 -0.000 0.000 0.328 39 H C 1.645 177.058 175.328 0.141 0.000 1.030 39 H CA 1.116 57.224 56.048 0.100 0.000 1.445 39 H CB 0.991 30.821 29.762 0.113 0.000 1.449 39 H HN 0.724 nan 8.280 nan 0.000 0.581 40 G N 3.435 112.246 108.800 0.017 0.000 2.475 40 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 40 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 40 G C 1.641 176.796 174.900 0.425 0.000 1.125 40 G CA 0.634 45.780 45.100 0.078 0.000 0.755 40 G HN 0.707 nan 8.290 nan 0.000 0.565 41 G N -0.018 109.165 108.800 0.639 0.000 2.448 41 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 41 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 41 G C 1.506 176.608 174.900 0.337 0.000 1.135 41 G CA 0.765 46.105 45.100 0.400 0.000 0.784 41 G HN 0.394 nan 8.290 nan 0.000 0.543 42 F N 1.139 121.204 119.950 0.192 0.000 2.187 42 F HA 0.184 4.711 4.527 -0.000 0.000 0.295 42 F C 2.310 178.145 175.800 0.060 0.000 1.091 42 F CA 0.785 58.803 58.000 0.030 0.000 1.308 42 F CB -0.163 38.798 39.000 -0.064 0.000 1.030 42 F HN 0.025 nan 8.300 nan 0.000 0.487 43 L N -0.882 120.367 121.223 0.042 0.000 2.083 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 43 L C 2.367 179.205 176.870 -0.053 0.000 1.083 43 L CA 1.594 56.401 54.840 -0.054 0.000 0.752 43 L CB -1.052 41.142 42.059 0.225 0.000 0.899 43 L HN 0.252 nan 8.230 nan 0.000 0.433 44 Y N 0.800 121.112 120.300 0.021 0.000 2.163 44 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 44 Y C 2.527 178.385 175.900 -0.070 0.000 1.136 44 Y CA 1.204 59.323 58.100 0.033 0.000 1.147 44 Y CB -0.275 38.285 38.460 0.167 0.000 0.987 44 Y HN 0.083 nan 8.280 nan 0.000 0.509 45 A N 0.363 123.277 122.820 0.157 0.000 1.908 45 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 45 A C 2.190 179.644 177.584 -0.216 0.000 1.181 45 A CA 1.921 54.001 52.037 0.071 0.000 0.627 45 A CB -1.312 17.757 19.000 0.114 0.000 0.818 45 A HN 0.581 nan 8.150 nan 0.000 0.445 46 L N -0.227 120.745 121.223 -0.419 0.000 1.994 46 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 46 L C 2.658 179.292 176.870 -0.394 0.000 1.071 46 L CA 2.484 57.059 54.840 -0.443 0.000 0.745 46 L CB -0.985 40.730 42.059 -0.573 0.000 0.892 46 L HN 0.329 nan 8.230 nan 0.000 0.431 47 A N -0.883 121.648 122.820 -0.483 0.000 1.902 47 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 47 A C 2.097 179.091 177.584 -0.983 0.000 1.181 47 A CA 1.914 53.541 52.037 -0.684 0.000 0.623 47 A CB -1.098 17.451 19.000 -0.752 0.000 0.818 47 A HN 0.624 nan 8.150 nan 0.000 0.443 48 D N -0.708 119.121 120.400 -0.952 0.000 2.144 48 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 48 D C 2.067 178.240 176.300 -0.212 0.000 0.984 48 D CA 1.534 55.149 54.000 -0.642 0.000 0.834 48 D CB 0.027 40.614 40.800 -0.353 0.000 0.955 48 D HN 0.346 nan 8.370 nan 0.000 0.465 49 S N -0.473 115.102 115.700 -0.207 0.000 2.368 49 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 49 S C 2.065 176.580 174.600 -0.142 0.000 1.029 49 S CA 0.924 59.050 58.200 -0.122 0.000 0.988 49 S CB -0.331 62.803 63.200 -0.110 0.000 0.838 49 S HN 0.454 nan 8.310 nan 0.000 0.462 50 A N 0.919 123.629 122.820 -0.183 0.000 1.969 50 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 50 A C 1.858 179.369 177.584 -0.122 0.000 1.169 50 A CA 1.176 53.128 52.037 -0.142 0.000 0.635 50 A CB -0.733 18.180 19.000 -0.144 0.000 0.810 50 A HN 0.509 nan 8.150 nan 0.000 0.445 51 F N 1.252 120.992 119.950 -0.350 0.000 2.102 51 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 51 F C 2.417 178.029 175.800 -0.314 0.000 1.105 51 F CA 0.980 58.784 58.000 -0.326 0.000 1.239 51 F CB -0.750 38.048 39.000 -0.337 0.000 0.991 51 F HN 0.241 nan 8.300 nan 0.000 0.474 52 A N 1.088 123.701 122.820 -0.344 0.000 1.865 52 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 52 A C 2.391 179.777 177.584 -0.330 0.000 1.191 52 A CA 2.006 53.804 52.037 -0.398 0.000 0.623 52 A CB -1.322 17.566 19.000 -0.187 0.000 0.826 52 A HN 0.500 nan 8.150 nan 0.000 0.444 53 L N -0.870 120.217 121.223 -0.226 0.000 2.046 53 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 53 L C 3.128 179.874 176.870 -0.207 0.000 1.077 53 L CA 1.122 55.856 54.840 -0.177 0.000 0.747 53 L CB -0.548 41.437 42.059 -0.122 0.000 0.896 53 L HN 0.462 nan 8.230 nan 0.000 0.432 54 A N 0.097 122.763 122.820 -0.256 0.000 1.902 54 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 54 A C 2.525 179.879 177.584 -0.384 0.000 1.181 54 A CA 2.052 53.938 52.037 -0.253 0.000 0.623 54 A CB -0.726 18.147 19.000 -0.212 0.000 0.818 54 A HN 0.527 nan 8.150 nan 0.000 0.443 55 S N 0.208 115.469 115.700 -0.732 0.000 2.383 55 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 55 S C 1.544 176.002 174.600 -0.237 0.000 1.026 55 S CA 1.180 59.017 58.200 -0.604 0.000 0.981 55 S CB -0.699 62.037 63.200 -0.773 0.000 0.818 55 S HN 0.614 nan 8.310 nan 0.000 0.472 56 N N 1.769 120.326 118.700 -0.240 0.000 2.550 56 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 56 N C 1.456 176.913 175.510 -0.087 0.000 1.110 56 N CA 1.405 54.372 53.050 -0.139 0.000 0.912 56 N CB -0.295 38.111 38.487 -0.136 0.000 0.968 56 N HN 0.818 nan 8.380 nan 0.000 0.448 57 T N -1.649 112.856 114.554 -0.082 0.000 3.072 57 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 57 T C 1.509 176.198 174.700 -0.019 0.000 1.127 57 T CA 0.423 62.495 62.100 -0.047 0.000 1.107 57 T CB 0.149 68.994 68.868 -0.038 0.000 0.910 57 T HN -0.019 nan 8.240 nan 0.000 0.513 58 R N 1.257 121.752 120.500 -0.009 0.000 2.362 58 R HA 0.496 4.836 4.340 -0.000 0.000 0.227 58 R C 1.237 177.533 176.300 -0.008 0.000 0.905 58 R CA 0.496 56.602 56.100 0.009 0.000 1.067 58 R CB 0.127 30.455 30.300 0.047 0.000 1.078 58 R HN 0.616 nan 8.270 nan 0.000 0.516 59 G N 1.705 110.491 108.800 -0.022 0.000 2.355 59 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.619 59 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.619 59 G C -3.019 171.864 174.900 -0.029 0.000 1.337 59 G CA -1.225 43.862 45.100 -0.022 0.000 0.993 59 G HN -0.140 nan 8.290 nan 0.000 0.599 60 P HA 0.450 nan 4.420 nan 0.000 0.263 60 P C -0.141 177.157 177.300 -0.004 0.000 1.195 60 P CA 0.964 64.055 63.100 -0.015 0.000 0.762 60 P CB 1.218 32.919 31.700 0.002 0.000 0.799 61 A N 3.361 126.168 122.820 -0.022 0.000 2.549 61 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 61 A C -0.642 176.935 177.584 -0.011 0.000 1.061 61 A CA -0.627 51.410 52.037 -0.000 0.000 0.690 61 A CB 1.843 20.815 19.000 -0.046 0.000 1.287 61 A HN 0.386 nan 8.150 nan 0.000 0.402 62 V N -0.616 119.341 119.914 0.071 0.000 2.680 62 V HA 0.911 5.030 4.120 -0.000 0.000 0.309 62 V C 0.465 176.622 176.094 0.105 0.000 1.052 62 V CA -0.485 61.849 62.300 0.058 0.000 0.908 62 V CB 1.009 32.875 31.823 0.072 0.000 1.001 62 V HN 2.037 nan 8.190 nan 0.000 0.431 63 A N 2.922 125.810 122.820 0.112 0.000 2.498 63 A HA 0.569 4.888 4.320 -0.000 0.000 0.239 63 A C 0.436 178.157 177.584 0.229 0.000 1.068 63 A CA 0.107 52.308 52.037 0.272 0.000 0.766 63 A CB 0.498 19.748 19.000 0.416 0.000 1.003 63 A HN 1.054 nan 8.150 nan 0.000 0.497 64 L N 1.438 122.814 121.223 0.254 0.000 2.588 64 L HA 0.348 4.688 4.340 -0.000 0.000 0.194 64 L C 0.906 177.856 176.870 0.134 0.000 1.070 64 L CA 1.674 56.617 54.840 0.172 0.000 0.852 64 L CB 0.073 42.243 42.059 0.185 0.000 1.199 64 L HN 0.718 nan 8.230 nan 0.000 0.486 65 S N -1.345 114.434 115.700 0.131 0.000 2.575 65 S HA 0.655 5.125 4.470 -0.000 0.000 0.278 65 S C -1.391 173.182 174.600 -0.045 0.000 1.139 65 S CA -0.616 57.613 58.200 0.048 0.000 0.954 65 S CB 0.944 64.158 63.200 0.023 0.000 1.054 65 S HN 0.170 nan 8.310 nan 0.000 0.483 66 C N 3.572 122.808 119.300 -0.107 0.000 2.698 66 C HA 0.739 5.199 4.460 -0.000 0.000 0.309 66 C C -0.299 174.503 174.990 -0.314 0.000 1.186 66 C CA -0.927 57.861 59.018 -0.384 0.000 1.474 66 C CB 1.597 29.121 27.740 -0.361 0.000 2.020 66 C HN 0.983 nan 8.230 nan 0.000 0.474 67 R N 1.926 122.115 120.500 -0.518 0.000 2.670 67 R HA 0.816 5.156 4.340 -0.000 0.000 0.289 67 R C -1.398 174.683 176.300 -0.365 0.000 0.965 67 R CA -0.556 55.356 56.100 -0.312 0.000 0.899 67 R CB 1.542 31.698 30.300 -0.241 0.000 1.173 67 R HN 0.750 nan 8.270 nan 0.000 0.456 68 M N 3.428 122.909 119.600 -0.199 0.000 2.151 68 M HA 0.355 4.835 4.480 -0.000 0.000 0.290 68 M C -1.967 174.069 176.300 -0.439 0.000 0.965 68 M CA -0.303 54.831 55.300 -0.276 0.000 0.930 68 M CB 1.820 34.356 32.600 -0.107 0.000 1.560 68 M HN 0.466 nan 8.290 nan 0.000 0.438 69 D N 4.723 124.813 120.400 -0.517 0.000 2.349 69 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 69 D C -1.360 174.365 176.300 -0.958 0.000 1.071 69 D CA 0.135 53.817 54.000 -0.531 0.000 0.832 69 D CB 0.875 41.500 40.800 -0.292 0.000 1.086 69 D HN 0.512 nan 8.370 nan 0.000 0.504 70 Y N 1.558 121.606 120.300 -0.420 0.000 2.327 70 Y HA 0.173 4.723 4.550 -0.000 0.000 0.336 70 Y C 0.764 176.510 175.900 -0.257 0.000 1.035 70 Y CA -0.613 57.269 58.100 -0.363 0.000 1.165 70 Y CB 0.617 39.013 38.460 -0.108 0.000 1.181 70 Y HN 0.301 nan 8.280 nan 0.000 0.494 71 F N 0.293 120.349 119.950 0.176 0.000 2.592 71 F HA 0.371 4.898 4.527 0.000 0.000 0.280 71 F C 0.385 176.245 175.800 0.101 0.000 1.083 71 F CA -0.528 57.538 58.000 0.110 0.000 1.365 71 F CB 0.232 39.273 39.000 0.068 0.000 1.100 71 F HN 0.173 nan 8.300 nan 0.000 0.633 72 R N 0.661 121.328 120.500 0.277 0.000 2.673 72 R HA 0.426 4.766 4.340 -0.000 0.000 0.281 72 R C -2.773 173.615 176.300 0.147 0.000 0.991 72 R CA -1.815 54.395 56.100 0.184 0.000 0.896 72 R CB 1.862 32.262 30.300 0.167 0.000 1.201 72 R HN -0.183 nan 8.270 nan 0.000 0.457 73 P HA 0.296 nan 4.420 nan 0.000 0.279 73 P C -0.921 176.434 177.300 0.093 0.000 1.252 73 P CA -0.380 62.773 63.100 0.088 0.000 0.811 73 P CB 1.222 32.958 31.700 0.059 0.000 1.035 74 L N 0.582 121.863 121.223 0.097 0.000 2.381 74 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 74 L C 0.846 177.763 176.870 0.077 0.000 0.997 74 L CA -0.769 54.129 54.840 0.096 0.000 0.818 74 L CB 2.255 44.391 42.059 0.128 0.000 1.310 74 L HN 0.497 nan 8.230 nan 0.000 0.416 75 G N 0.675 109.511 108.800 0.061 0.000 2.488 75 G HA2 0.619 4.579 3.960 -0.000 0.000 0.318 75 G HA3 0.619 4.579 3.960 -0.000 0.000 0.318 75 G C -0.412 174.509 174.900 0.035 0.000 1.188 75 G CA -0.480 44.646 45.100 0.044 0.000 0.944 75 G HN 0.748 nan 8.290 nan 0.000 0.495 76 A N -1.054 121.775 122.820 0.016 0.000 2.540 76 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 76 A C 1.596 179.180 177.584 0.002 0.000 1.061 76 A CA 1.344 53.378 52.037 -0.005 0.000 0.758 76 A CB -0.327 18.661 19.000 -0.020 0.000 0.991 76 A HN 2.571 nan 8.150 nan 0.000 0.502 77 G N 0.633 109.431 108.800 -0.003 0.000 2.217 77 G HA2 0.146 4.106 3.960 -0.000 0.000 0.246 77 G HA3 0.146 4.106 3.960 -0.000 0.000 0.246 77 G C 0.630 175.548 174.900 0.030 0.000 0.990 77 G CA 0.408 45.512 45.100 0.007 0.000 0.627 77 G HN 2.252 nan 8.290 nan 0.000 0.522 78 A N 0.681 123.528 122.820 0.046 0.000 2.477 78 A HA 0.639 4.959 4.320 -0.000 0.000 0.246 78 A C 0.772 178.405 177.584 0.082 0.000 1.078 78 A CA 0.255 52.330 52.037 0.063 0.000 0.770 78 A CB 0.146 19.192 19.000 0.077 0.000 1.011 78 A HN 0.557 nan 8.150 nan 0.000 0.494 79 R N 1.264 121.807 120.500 0.071 0.000 2.265 79 R HA 0.486 4.826 4.340 -0.000 0.000 0.314 79 R C -0.525 175.824 176.300 0.083 0.000 1.053 79 R CA -0.329 55.817 56.100 0.076 0.000 0.931 79 R CB 1.337 31.669 30.300 0.053 0.000 1.024 79 R HN 0.479 nan 8.270 nan 0.000 0.457 80 V N 1.881 121.855 119.914 0.100 0.000 2.914 80 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 80 V C -1.038 175.080 176.094 0.039 0.000 1.084 80 V CA -0.560 61.788 62.300 0.080 0.000 0.963 80 V CB 2.114 34.007 31.823 0.117 0.000 1.025 80 V HN 0.933 nan 8.190 nan 0.000 0.432 81 E N 3.683 123.891 120.200 0.013 0.000 2.367 81 E HA 0.808 5.158 4.350 -0.000 0.000 0.273 81 E C -1.450 175.127 176.600 -0.038 0.000 0.903 81 E CA -0.797 55.596 56.400 -0.012 0.000 0.764 81 E CB 2.310 32.011 29.700 0.002 0.000 1.252 81 E HN 1.050 nan 8.360 nan 0.000 0.446 82 A N 3.713 126.496 122.820 -0.062 0.000 2.332 82 A HA 0.556 4.876 4.320 -0.000 0.000 0.300 82 A C -0.968 176.585 177.584 -0.051 0.000 1.153 82 A CA -0.711 51.274 52.037 -0.086 0.000 0.764 82 A CB 0.784 19.683 19.000 -0.168 0.000 1.174 82 A HN 0.595 nan 8.150 nan 0.000 0.467 83 R N 1.899 122.386 120.500 -0.021 0.000 2.215 83 R HA 0.574 4.914 4.340 -0.000 0.000 0.336 83 R C -0.118 176.202 176.300 0.034 0.000 0.996 83 R CA -0.135 55.972 56.100 0.012 0.000 0.847 83 R CB 1.753 32.064 30.300 0.020 0.000 1.127 83 R HN 0.732 nan 8.270 nan 0.000 0.465 84 A N 3.166 126.017 122.820 0.051 0.000 2.290 84 A HA 0.582 4.902 4.320 -0.000 0.000 0.310 84 A C -0.025 177.663 177.584 0.174 0.000 1.202 84 A CA -0.648 51.456 52.037 0.112 0.000 0.837 84 A CB 0.830 19.877 19.000 0.078 0.000 1.139 84 A HN 0.544 nan 8.150 nan 0.000 0.509 85 V N 0.328 120.377 119.914 0.225 0.000 2.789 85 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 85 V C -0.351 175.875 176.094 0.219 0.000 1.073 85 V CA -0.858 61.561 62.300 0.198 0.000 0.921 85 V CB 1.578 33.465 31.823 0.107 0.000 1.009 85 V HN 0.927 nan 8.190 nan 0.000 0.426 86 E N 1.677 121.942 120.200 0.109 0.000 2.259 86 E HA 0.409 4.759 4.350 -0.000 0.000 0.281 86 E C 0.673 177.151 176.600 -0.203 0.000 1.037 86 E CA -0.045 56.199 56.400 -0.260 0.000 0.854 86 E CB 1.846 31.435 29.700 -0.184 0.000 1.051 86 E HN 0.892 nan 8.360 nan 0.000 0.409 87 V N 1.508 121.263 119.914 -0.265 0.000 3.085 87 V HA 0.282 4.402 4.120 -0.000 0.000 0.245 87 V C 0.356 176.365 176.094 -0.142 0.000 1.114 87 V CA 0.407 62.624 62.300 -0.139 0.000 1.108 87 V CB -0.028 31.744 31.823 -0.086 0.000 0.798 87 V HN 0.576 nan 8.190 nan 0.000 0.471 88 N N -0.476 118.100 118.700 -0.208 0.000 2.367 88 N HA 0.566 5.306 4.740 -0.000 0.000 0.278 88 N C -1.812 173.598 175.510 -0.167 0.000 1.117 88 N CA -0.497 52.467 53.050 -0.144 0.000 0.867 88 N CB 2.266 40.698 38.487 -0.092 0.000 1.649 88 N HN 0.273 nan 8.380 nan 0.000 0.479 89 L N 2.203 123.364 121.223 -0.104 0.000 2.406 89 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 89 L C -1.141 175.699 176.870 -0.051 0.000 0.982 89 L CA -0.031 54.764 54.840 -0.074 0.000 0.843 89 L CB 1.319 43.344 42.059 -0.055 0.000 1.225 89 L HN 0.597 nan 8.230 nan 0.000 0.412 90 S N 2.913 118.584 115.700 -0.048 0.000 2.739 90 S HA 0.503 4.973 4.470 -0.000 0.000 0.306 90 S C 0.828 175.391 174.600 -0.062 0.000 1.115 90 S CA -0.585 57.586 58.200 -0.049 0.000 0.985 90 S CB 1.945 65.116 63.200 -0.048 0.000 1.133 90 S HN 0.707 nan 8.310 nan 0.000 0.541 91 R N 0.639 121.100 120.500 -0.065 0.000 2.081 91 R HA 0.068 4.408 4.340 -0.000 0.000 0.235 91 R C 1.565 177.784 176.300 -0.134 0.000 1.131 91 R CA 1.749 57.802 56.100 -0.078 0.000 0.960 91 R CB -0.077 30.186 30.300 -0.062 0.000 0.856 91 R HN 0.339 nan 8.270 nan 0.000 0.436 92 R N -0.532 119.862 120.500 -0.178 0.000 2.437 92 R HA 0.214 4.554 4.340 -0.000 0.000 0.257 92 R C -0.669 175.385 176.300 -0.410 0.000 0.927 92 R CA 0.784 56.670 56.100 -0.356 0.000 1.078 92 R CB 0.920 31.008 30.300 -0.353 0.000 1.161 92 R HN 0.490 nan 8.270 nan 0.000 0.529 93 T N -3.798 110.642 114.554 -0.190 0.000 2.816 93 T HA 0.870 5.220 4.350 -0.000 0.000 0.299 93 T C -1.120 173.569 174.700 -0.018 0.000 1.230 93 T CA -0.603 61.443 62.100 -0.090 0.000 1.007 93 T CB 2.148 71.001 68.868 -0.025 0.000 1.289 93 T HN -0.038 nan 8.240 nan 0.000 0.508 94 A N 0.678 123.537 122.820 0.064 0.000 2.589 94 A HA 0.782 5.101 4.320 -0.000 0.000 0.296 94 A C -0.628 177.041 177.584 0.142 0.000 1.062 94 A CA -0.852 51.227 52.037 0.070 0.000 0.686 94 A CB 1.659 20.764 19.000 0.174 0.000 1.282 94 A HN 0.966 nan 8.150 nan 0.000 0.404 95 T N 1.480 115.994 114.554 -0.067 0.000 2.861 95 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 95 T C -1.490 173.074 174.700 -0.227 0.000 1.003 95 T CA -0.007 62.110 62.100 0.028 0.000 0.977 95 T CB 0.687 69.552 68.868 -0.005 0.000 0.996 95 T HN 0.419 nan 8.240 nan 0.000 0.448 96 Y N 0.829 121.256 120.300 0.212 0.000 2.536 96 Y HA 0.638 5.188 4.550 -0.000 0.000 0.347 96 Y C 0.307 176.288 175.900 0.134 0.000 1.000 96 Y CA -1.334 56.889 58.100 0.205 0.000 1.051 96 Y CB 1.637 40.316 38.460 0.364 0.000 1.259 96 Y HN 0.397 nan 8.280 nan 0.000 0.468 97 R N 1.719 122.363 120.500 0.241 0.000 2.387 97 R HA 0.778 5.118 4.340 -0.000 0.000 0.314 97 R C -2.179 174.234 176.300 0.189 0.000 0.958 97 R CA -0.576 55.621 56.100 0.163 0.000 0.846 97 R CB 1.064 31.418 30.300 0.089 0.000 1.147 97 R HN 0.592 nan 8.270 nan 0.000 0.447 98 V N 4.511 124.541 119.914 0.193 0.000 2.443 98 V HA 0.288 4.408 4.120 -0.000 0.000 0.293 98 V C -0.543 175.587 176.094 0.059 0.000 1.021 98 V CA -0.825 61.532 62.300 0.095 0.000 0.848 98 V CB 1.626 33.417 31.823 -0.054 0.000 0.998 98 V HN 0.810 nan 8.190 nan 0.000 0.424 99 E N 3.228 123.453 120.200 0.040 0.000 2.197 99 E HA 0.518 4.868 4.350 -0.000 0.000 0.281 99 E C -1.048 175.557 176.600 0.008 0.000 0.995 99 E CA -0.646 55.781 56.400 0.044 0.000 0.808 99 E CB 2.478 32.215 29.700 0.061 0.000 1.093 99 E HN 0.440 nan 8.360 nan 0.000 0.394 100 V N 4.237 124.155 119.914 0.008 0.000 2.333 100 V HA 0.203 4.323 4.120 -0.000 0.000 0.274 100 V C -0.176 175.942 176.094 0.039 0.000 1.028 100 V CA -0.573 61.721 62.300 -0.009 0.000 0.851 100 V CB 1.066 32.866 31.823 -0.037 0.000 1.000 100 V HN 0.403 nan 8.190 nan 0.000 0.456 101 V N 3.801 123.736 119.914 0.034 0.000 2.628 101 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 101 V C -0.042 176.082 176.094 0.050 0.000 1.045 101 V CA -0.353 61.977 62.300 0.051 0.000 0.905 101 V CB 2.198 34.046 31.823 0.041 0.000 0.997 101 V HN 0.793 nan 8.190 nan 0.000 0.436 102 S N 2.418 118.154 115.700 0.061 0.000 2.677 102 S HA 0.457 4.927 4.470 -0.000 0.000 0.283 102 S C -0.379 174.253 174.600 0.052 0.000 1.159 102 S CA -0.487 57.749 58.200 0.060 0.000 1.001 102 S CB 0.866 64.112 63.200 0.076 0.000 1.032 102 S HN 0.812 nan 8.310 nan 0.000 0.487 103 E N 2.732 122.958 120.200 0.042 0.000 2.199 103 E HA -0.236 4.114 4.350 -0.000 0.000 0.208 103 E C 0.994 177.614 176.600 0.033 0.000 1.310 103 E CA 1.394 57.814 56.400 0.035 0.000 0.709 103 E CB -1.920 27.801 29.700 0.035 0.000 1.127 103 E HN 1.573 nan 8.360 nan 0.000 0.354 104 G N -1.000 107.818 108.800 0.031 0.000 2.212 104 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.266 104 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.266 104 G C 0.206 175.127 174.900 0.035 0.000 0.978 104 G CA 0.863 45.980 45.100 0.028 0.000 0.632 104 G HN 0.232 nan 8.290 nan 0.000 0.537 105 K N 0.059 120.487 120.400 0.047 0.000 2.130 105 K HA 0.595 4.915 4.320 -0.000 0.000 0.268 105 K C -0.186 176.465 176.600 0.086 0.000 0.983 105 K CA -1.183 55.140 56.287 0.060 0.000 0.893 105 K CB 2.131 34.671 32.500 0.067 0.000 1.066 105 K HN 0.235 nan 8.250 nan 0.000 0.450 106 L N 4.105 125.391 121.223 0.105 0.000 2.342 106 L HA 0.045 4.385 4.340 -0.000 0.000 0.285 106 L C 0.716 177.747 176.870 0.269 0.000 1.095 106 L CA 0.314 55.256 54.840 0.169 0.000 0.843 106 L CB 0.496 42.656 42.059 0.168 0.000 1.201 106 L HN 0.477 nan 8.230 nan 0.000 0.445 107 V N 4.708 124.743 119.914 0.201 0.000 2.649 107 V HA 0.351 4.471 4.120 -0.000 0.000 0.248 107 V C 0.939 177.095 176.094 0.104 0.000 1.054 107 V CA 1.074 63.484 62.300 0.184 0.000 1.073 107 V CB -0.641 31.259 31.823 0.127 0.000 0.699 107 V HN 0.906 nan 8.190 nan 0.000 0.463 108 A N -0.510 122.305 122.820 -0.009 0.000 2.608 108 A HA 0.720 5.039 4.320 -0.000 0.000 0.292 108 A C -2.063 175.378 177.584 -0.239 0.000 1.066 108 A CA -0.424 51.373 52.037 -0.400 0.000 0.676 108 A CB 1.618 20.417 19.000 -0.335 0.000 1.277 108 A HN 0.106 nan 8.150 nan 0.000 0.413 109 L N 0.954 121.942 121.223 -0.391 0.000 2.356 109 L HA 0.865 5.205 4.340 -0.000 0.000 0.277 109 L C -1.449 175.361 176.870 -0.100 0.000 0.996 109 L CA -0.498 54.297 54.840 -0.075 0.000 0.822 109 L CB 1.264 43.396 42.059 0.122 0.000 1.256 109 L HN 0.767 nan 8.230 nan 0.000 0.413 110 F N 3.750 123.580 119.950 -0.200 0.000 2.495 110 F HA 0.800 5.327 4.527 -0.000 0.000 0.327 110 F C -0.664 175.014 175.800 -0.202 0.000 1.103 110 F CA -0.108 57.742 58.000 -0.249 0.000 0.949 110 F CB 2.001 40.806 39.000 -0.325 0.000 1.142 110 F HN 0.522 nan 8.300 nan 0.000 0.457 111 T N 4.354 118.509 114.554 -0.665 0.000 2.881 111 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 111 T C -0.430 173.774 174.700 -0.827 0.000 0.990 111 T CA -0.748 61.078 62.100 -0.457 0.000 0.976 111 T CB 1.244 69.960 68.868 -0.253 0.000 0.970 111 T HN 0.960 nan 8.240 nan 0.000 0.438 112 G N 1.340 109.788 108.800 -0.588 0.000 2.667 112 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 112 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 112 G C -1.093 173.839 174.900 0.053 0.000 1.377 112 G CA -0.578 44.142 45.100 -0.633 0.000 0.964 112 G HN 0.588 nan 8.290 nan 0.000 0.493 113 T N 0.420 115.101 114.554 0.212 0.000 2.841 113 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 113 T C 0.161 175.131 174.700 0.450 0.000 1.000 113 T CA -0.425 61.878 62.100 0.338 0.000 0.977 113 T CB 1.563 70.528 68.868 0.162 0.000 0.979 113 T HN 1.071 nan 8.240 nan 0.000 0.446 114 V N 0.790 120.936 119.914 0.387 0.000 2.919 114 V HA 0.834 4.953 4.120 -0.000 0.000 0.316 114 V C -0.920 175.305 176.094 0.219 0.000 1.077 114 V CA -1.263 61.197 62.300 0.266 0.000 0.977 114 V CB 1.658 33.540 31.823 0.098 0.000 1.039 114 V HN 0.754 nan 8.190 nan 0.000 0.441 115 F N 2.827 122.820 119.950 0.072 0.000 2.415 115 F HA 0.666 5.193 4.527 -0.000 0.000 0.348 115 F C 0.548 176.366 175.800 0.030 0.000 1.119 115 F CA -0.764 57.266 58.000 0.050 0.000 1.069 115 F CB 1.201 40.225 39.000 0.040 0.000 1.124 115 F HN 0.568 nan 8.300 nan 0.000 0.472 116 R N 7.193 127.441 120.500 -0.420 0.000 2.298 116 R HA 0.442 4.781 4.340 -0.000 0.000 0.310 116 R C -0.568 175.620 176.300 -0.187 0.000 1.068 116 R CA -0.489 55.478 56.100 -0.220 0.000 0.957 116 R CB 0.825 31.005 30.300 -0.200 0.000 1.003 116 R HN 0.686 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.254 121.223 0.052 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.920 54.840 0.133 0.000 0.813 117 L CB 0.000 42.147 42.059 0.146 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502