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_D 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 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 3 D N 2.488 122.896 120.400 0.013 0.000 2.411 3 D HA 0.241 4.879 4.640 -0.003 0.000 0.251 3 D C -1.715 174.623 176.300 0.063 0.000 1.201 3 D CA -1.466 52.556 54.000 0.036 0.000 0.996 3 D CB 0.657 41.485 40.800 0.047 0.000 1.101 3 D HN 0.020 nan 8.370 nan 0.000 0.504 4 P HA -0.154 nan 4.420 nan 0.000 0.216 4 P C 1.028 178.432 177.300 0.173 0.000 1.154 4 P CA 0.997 64.159 63.100 0.104 0.000 0.865 4 P CB -0.082 31.675 31.700 0.095 0.000 0.789 5 F N -0.801 119.158 119.950 0.015 0.000 2.186 5 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 5 F C 2.188 178.002 175.800 0.023 0.000 1.090 5 F CA 1.342 59.356 58.000 0.024 0.000 1.307 5 F CB -0.812 38.202 39.000 0.022 0.000 1.019 5 F HN -0.183 nan 8.300 nan 0.000 0.489 6 M N -0.318 119.286 119.600 0.007 0.000 2.117 6 M HA -0.216 4.262 4.480 -0.003 0.000 0.262 6 M C 2.050 178.303 176.300 -0.078 0.000 1.065 6 M CA 1.858 57.099 55.300 -0.099 0.000 1.114 6 M CB -0.569 32.004 32.600 -0.044 0.000 1.361 6 M HN 0.114 nan 8.290 nan 0.000 0.408 7 E N 0.450 120.640 120.200 -0.017 0.000 2.077 7 E HA -0.164 4.185 4.350 -0.003 0.000 0.193 7 E C 2.092 178.694 176.600 0.003 0.000 0.989 7 E CA 1.274 57.675 56.400 0.001 0.000 0.800 7 E CB -0.197 29.515 29.700 0.020 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.452 8 A N 1.126 123.948 122.820 0.003 0.000 1.933 8 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 8 A C 2.072 179.660 177.584 0.008 0.000 1.175 8 A CA 1.027 53.076 52.037 0.020 0.000 0.628 8 A CB -0.434 18.611 19.000 0.075 0.000 0.814 8 A HN 0.150 nan 8.150 nan 0.000 0.444 9 L N -1.165 120.002 121.223 -0.093 0.000 2.591 9 L HA 0.175 4.513 4.340 -0.003 0.000 0.228 9 L C 1.549 178.498 176.870 0.131 0.000 1.133 9 L CA 0.452 55.296 54.840 0.006 0.000 0.880 9 L CB -0.424 41.483 42.059 -0.253 0.000 1.033 9 L HN 0.583 nan 8.230 nan 0.000 0.450 10 G N 1.164 110.001 108.800 0.062 0.000 2.198 10 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.257 10 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.257 10 G C 0.118 175.051 174.900 0.055 0.000 1.042 10 G CA -0.102 45.042 45.100 0.073 0.000 0.791 10 G HN 0.249 nan 8.290 nan 0.000 0.502 11 L N -0.322 120.900 121.223 -0.002 0.000 2.350 11 L HA 0.553 4.891 4.340 -0.003 0.000 0.275 11 L C 0.426 177.282 176.870 -0.023 0.000 1.099 11 L CA -0.496 54.326 54.840 -0.031 0.000 0.808 11 L CB 0.981 42.975 42.059 -0.108 0.000 1.149 11 L HN -0.069 nan 8.230 nan 0.000 0.442 12 K N 2.093 122.483 120.400 -0.018 0.000 2.316 12 K HA 0.479 4.797 4.320 -0.003 0.000 0.251 12 K C -1.013 175.575 176.600 -0.020 0.000 0.934 12 K CA -0.770 55.510 56.287 -0.013 0.000 0.802 12 K CB 2.669 35.170 32.500 0.003 0.000 1.171 12 K HN 0.208 nan 8.250 nan 0.000 0.426 13 V N 4.879 124.782 119.914 -0.019 0.000 2.368 13 V HA 0.162 4.280 4.120 -0.003 0.000 0.266 13 V C 1.517 177.612 176.094 0.002 0.000 1.045 13 V CA -0.209 62.078 62.300 -0.020 0.000 0.899 13 V CB 0.465 32.268 31.823 -0.033 0.000 1.006 13 V HN 0.627 nan 8.190 nan 0.000 0.470 14 L N 3.160 124.396 121.223 0.022 0.000 2.354 14 L HA 0.274 4.612 4.340 -0.003 0.000 0.212 14 L C 0.654 177.594 176.870 0.117 0.000 1.091 14 L CA 0.663 55.533 54.840 0.051 0.000 0.828 14 L CB -0.014 42.070 42.059 0.043 0.000 0.973 14 L HN 0.734 nan 8.230 nan 0.000 0.461 15 H N -0.542 118.515 119.070 -0.022 0.000 3.038 15 H HA 0.627 5.182 4.556 -0.001 0.000 0.362 15 H C -1.736 173.578 175.328 -0.024 0.000 1.167 15 H CA -0.928 55.109 56.048 -0.018 0.000 1.197 15 H CB 1.994 31.748 29.762 -0.012 0.000 1.840 15 H HN -0.176 nan 8.280 nan 0.000 0.540 16 L N 3.894 124.753 121.223 -0.608 0.000 2.580 16 L HA 0.836 5.174 4.340 -0.003 0.000 0.266 16 L C -1.638 174.934 176.870 -0.497 0.000 0.955 16 L CA 0.248 54.825 54.840 -0.439 0.000 0.886 16 L CB 1.149 43.083 42.059 -0.209 0.000 1.263 16 L HN 0.876 nan 8.230 nan 0.000 0.406 17 A N 4.719 127.297 122.820 -0.402 0.000 2.569 17 A HA 0.979 5.298 4.320 -0.003 0.000 0.290 17 A C -2.958 174.574 177.584 -0.087 0.000 1.136 17 A CA -1.613 50.299 52.037 -0.209 0.000 0.710 17 A CB 1.371 20.288 19.000 -0.138 0.000 1.303 17 A HN 0.481 nan 8.150 nan 0.000 0.413 18 P HA 0.253 nan 4.420 nan 0.000 0.258 18 P C 0.914 178.238 177.300 0.039 0.000 1.187 18 P CA 2.391 65.491 63.100 -0.000 0.000 0.767 18 P CB 0.302 32.007 31.700 0.007 0.000 0.770 19 G N 2.360 111.203 108.800 0.072 0.000 2.155 19 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.257 19 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.257 19 G C -0.125 174.897 174.900 0.203 0.000 0.983 19 G CA 0.440 45.653 45.100 0.189 0.000 0.676 19 G HN 0.654 nan 8.290 nan 0.000 0.528 20 E N -1.658 118.593 120.200 0.085 0.000 2.412 20 E HA 0.833 5.181 4.350 -0.003 0.000 0.279 20 E C -0.540 176.054 176.600 -0.010 0.000 0.984 20 E CA -0.778 55.673 56.400 0.084 0.000 0.788 20 E CB 1.760 31.540 29.700 0.133 0.000 1.277 20 E HN 1.550 nan 8.360 nan 0.000 0.455 21 A N 0.683 123.516 122.820 0.023 0.000 2.599 21 A HA 0.598 4.917 4.320 -0.003 0.000 0.294 21 A C -1.722 175.882 177.584 0.033 0.000 1.055 21 A CA -0.681 51.343 52.037 -0.022 0.000 0.683 21 A CB 1.903 20.848 19.000 -0.093 0.000 1.278 21 A HN 0.402 nan 8.150 nan 0.000 0.412 22 V N 1.073 121.012 119.914 0.042 0.000 2.569 22 V HA 0.597 4.715 4.120 -0.003 0.000 0.301 22 V C -0.757 175.334 176.094 -0.006 0.000 1.044 22 V CA -0.530 61.790 62.300 0.033 0.000 0.874 22 V CB 1.628 33.499 31.823 0.081 0.000 1.002 22 V HN 0.851 nan 8.190 nan 0.000 0.424 23 V N 3.565 123.452 119.914 -0.045 0.000 2.604 23 V HA 0.927 5.045 4.120 -0.003 0.000 0.305 23 V C 0.230 176.289 176.094 -0.058 0.000 1.043 23 V CA -0.380 61.883 62.300 -0.062 0.000 0.888 23 V CB 1.868 33.627 31.823 -0.107 0.000 0.995 23 V HN 1.027 nan 8.190 nan 0.000 0.429 24 A N 2.875 125.674 122.820 -0.036 0.000 2.384 24 A HA 1.064 5.382 4.320 -0.003 0.000 0.312 24 A C 0.016 177.599 177.584 -0.001 0.000 1.113 24 A CA -0.082 51.946 52.037 -0.015 0.000 0.779 24 A CB 2.064 21.068 19.000 0.007 0.000 1.307 24 A HN 1.411 nan 8.150 nan 0.000 0.436 25 G N -0.624 108.201 108.800 0.042 0.000 2.559 25 G HA2 0.537 4.495 3.960 -0.003 0.000 0.291 25 G HA3 0.537 4.495 3.960 -0.003 0.000 0.291 25 G C -1.757 173.251 174.900 0.181 0.000 1.424 25 G CA -0.383 44.788 45.100 0.118 0.000 0.786 25 G HN 0.821 nan 8.290 nan 0.000 0.485 26 E N -0.401 119.938 120.200 0.231 0.000 2.266 26 E HA 0.533 4.882 4.350 -0.003 0.000 0.268 26 E C -0.744 175.974 176.600 0.197 0.000 0.879 26 E CA -0.723 55.786 56.400 0.181 0.000 0.762 26 E CB 2.472 32.233 29.700 0.100 0.000 1.199 26 E HN 0.265 nan 8.360 nan 0.000 0.422 27 V N 5.484 125.471 119.914 0.122 0.000 2.421 27 V HA 0.152 4.270 4.120 -0.003 0.000 0.271 27 V C 0.514 176.572 176.094 -0.060 0.000 1.031 27 V CA -0.025 62.259 62.300 -0.027 0.000 1.032 27 V CB 0.044 31.873 31.823 0.010 0.000 1.009 27 V HN 0.556 nan 8.190 nan 0.000 0.477 28 R N 3.739 124.133 120.500 -0.177 0.000 2.608 28 R HA 0.590 4.929 4.340 -0.003 0.000 0.255 28 R C 1.443 177.549 176.300 -0.323 0.000 1.086 28 R CA -0.163 55.732 56.100 -0.342 0.000 1.125 28 R CB 0.702 30.634 30.300 -0.613 0.000 1.193 28 R HN 0.606 nan 8.270 nan 0.000 0.553 29 A N 0.893 123.569 122.820 -0.239 0.000 2.024 29 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 29 A C 1.108 178.586 177.584 -0.177 0.000 1.164 29 A CA 1.947 53.889 52.037 -0.160 0.000 0.643 29 A CB -0.450 18.481 19.000 -0.115 0.000 0.806 29 A HN 0.755 nan 8.150 nan 0.000 0.451 30 D N -1.798 118.426 120.400 -0.294 0.000 2.328 30 D HA -0.030 4.608 4.640 -0.003 0.000 0.221 30 D C 0.703 176.905 176.300 -0.163 0.000 1.072 30 D CA 0.392 54.260 54.000 -0.220 0.000 0.850 30 D CB -0.767 39.906 40.800 -0.211 0.000 0.922 30 D HN 0.732 nan 8.370 nan 0.000 0.516 31 H N -0.409 118.529 119.070 -0.220 0.000 2.652 31 H HA 0.318 4.872 4.556 -0.003 0.000 0.274 31 H C 0.354 175.596 175.328 -0.143 0.000 1.021 31 H CA -0.509 55.337 56.048 -0.338 0.000 1.187 31 H CB 0.982 30.184 29.762 -0.933 0.000 1.505 31 H HN -0.041 nan 8.280 nan 0.000 0.530 32 L N 1.991 123.235 121.223 0.036 0.000 2.399 32 L HA 0.164 4.502 4.340 -0.003 0.000 0.266 32 L C 0.402 177.366 176.870 0.156 0.000 1.114 32 L CA -0.948 53.942 54.840 0.082 0.000 0.804 32 L CB 0.740 42.816 42.059 0.029 0.000 1.146 32 L HN 0.344 nan 8.230 nan 0.000 0.451 33 N N 1.422 120.226 118.700 0.174 0.000 2.431 33 N HA 0.186 4.924 4.740 -0.003 0.000 0.289 33 N C 0.711 176.267 175.510 0.077 0.000 1.277 33 N CA -0.773 52.388 53.050 0.185 0.000 0.972 33 N CB 0.235 38.758 38.487 0.059 0.000 1.143 33 N HN 0.662 nan 8.380 nan 0.000 0.578 34 L N -3.828 117.396 121.223 0.002 0.000 2.549 34 L HA 0.122 4.461 4.340 -0.003 0.000 0.229 34 L C 0.850 177.566 176.870 -0.257 0.000 1.158 34 L CA 1.130 55.888 54.840 -0.137 0.000 0.842 34 L CB -0.552 41.386 42.059 -0.202 0.000 0.952 34 L HN 0.473 nan 8.230 nan 0.000 0.452 35 H N 0.891 119.956 119.070 -0.008 0.000 2.592 35 H HA 0.230 4.784 4.556 -0.002 0.000 0.265 35 H C 1.661 176.986 175.328 -0.005 0.000 0.955 35 H CA 0.782 56.823 56.048 -0.012 0.000 1.175 35 H CB 0.964 30.710 29.762 -0.028 0.000 1.433 35 H HN 0.591 nan 8.280 nan 0.000 0.537 36 G N 1.697 110.549 108.800 0.087 0.000 2.157 36 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.239 36 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.239 36 G C 0.628 175.563 174.900 0.059 0.000 0.982 36 G CA 0.543 45.676 45.100 0.054 0.000 0.650 36 G HN 0.573 nan 8.290 nan 0.000 0.527 37 T N -1.992 112.608 114.554 0.078 0.000 2.949 37 T HA 0.848 5.196 4.350 -0.003 0.000 0.287 37 T C 0.615 175.363 174.700 0.080 0.000 1.034 37 T CA 0.377 62.515 62.100 0.064 0.000 1.018 37 T CB 1.939 70.835 68.868 0.046 0.000 1.135 37 T HN 1.819 nan 8.240 nan 0.000 0.532 38 A N 1.985 124.862 122.820 0.094 0.000 2.567 38 A HA 0.159 4.478 4.320 -0.003 0.000 0.240 38 A C 0.578 178.272 177.584 0.183 0.000 1.053 38 A CA -0.090 52.038 52.037 0.152 0.000 0.755 38 A CB -0.719 18.410 19.000 0.214 0.000 0.978 38 A HN 0.943 nan 8.150 nan 0.000 0.507 39 H N 2.272 121.424 119.070 0.138 0.000 2.848 39 H HA 0.119 4.674 4.556 -0.003 0.000 0.341 39 H C 1.609 177.032 175.328 0.159 0.000 1.060 39 H CA 1.032 57.157 56.048 0.129 0.000 1.444 39 H CB 1.074 30.926 29.762 0.149 0.000 1.446 39 H HN 0.702 nan 8.280 nan 0.000 0.583 40 G N 3.213 111.988 108.800 -0.042 0.000 2.462 40 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.220 40 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.220 40 G C 1.604 176.764 174.900 0.433 0.000 1.121 40 G CA 0.605 45.730 45.100 0.042 0.000 0.758 40 G HN 0.707 nan 8.290 nan 0.000 0.559 41 G N -0.092 109.111 108.800 0.671 0.000 2.484 41 G HA2 -0.052 3.907 3.960 -0.003 0.000 0.218 41 G HA3 -0.052 3.907 3.960 -0.003 0.000 0.218 41 G C 1.476 176.623 174.900 0.412 0.000 1.130 41 G CA 0.697 46.098 45.100 0.502 0.000 0.784 41 G HN 0.384 nan 8.290 nan 0.000 0.543 42 F N 1.103 121.206 119.950 0.255 0.000 2.187 42 F HA 0.207 4.732 4.527 -0.003 0.000 0.295 42 F C 2.330 178.185 175.800 0.092 0.000 1.091 42 F CA 0.737 58.781 58.000 0.073 0.000 1.308 42 F CB -0.152 38.840 39.000 -0.015 0.000 1.030 42 F HN 0.007 nan 8.300 nan 0.000 0.487 43 L N -0.793 120.518 121.223 0.147 0.000 2.083 43 L HA -0.240 4.098 4.340 -0.003 0.000 0.209 43 L C 2.371 179.249 176.870 0.013 0.000 1.083 43 L CA 1.673 56.540 54.840 0.045 0.000 0.752 43 L CB -1.026 41.203 42.059 0.282 0.000 0.899 43 L HN 0.273 nan 8.230 nan 0.000 0.433 44 Y N 0.728 121.068 120.300 0.066 0.000 2.220 44 Y HA -0.176 4.373 4.550 -0.002 0.000 0.291 44 Y C 2.503 178.391 175.900 -0.021 0.000 1.129 44 Y CA 1.100 59.241 58.100 0.068 0.000 1.161 44 Y CB -0.201 38.371 38.460 0.188 0.000 0.997 44 Y HN 0.076 nan 8.280 nan 0.000 0.522 45 A N 0.182 123.099 122.820 0.162 0.000 1.933 45 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 45 A C 2.151 179.599 177.584 -0.227 0.000 1.175 45 A CA 1.765 53.842 52.037 0.067 0.000 0.628 45 A CB -1.160 17.900 19.000 0.100 0.000 0.814 45 A HN 0.564 nan 8.150 nan 0.000 0.444 46 L N -0.334 120.646 121.223 -0.404 0.000 2.027 46 L HA -0.008 4.330 4.340 -0.003 0.000 0.206 46 L C 2.655 179.297 176.870 -0.381 0.000 1.074 46 L CA 2.260 56.845 54.840 -0.426 0.000 0.745 46 L CB -0.887 40.873 42.059 -0.498 0.000 0.898 46 L HN 0.315 nan 8.230 nan 0.000 0.433 47 A N -0.730 121.814 122.820 -0.459 0.000 1.877 47 A HA -0.284 4.034 4.320 -0.003 0.000 0.216 47 A C 2.117 179.128 177.584 -0.954 0.000 1.186 47 A CA 1.904 53.529 52.037 -0.686 0.000 0.620 47 A CB -1.154 17.396 19.000 -0.749 0.000 0.822 47 A HN 0.586 nan 8.150 nan 0.000 0.443 48 D N -0.654 119.204 120.400 -0.903 0.000 2.182 48 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 48 D C 2.065 178.245 176.300 -0.200 0.000 0.986 48 D CA 1.584 55.249 54.000 -0.558 0.000 0.847 48 D CB 0.029 40.650 40.800 -0.299 0.000 0.942 48 D HN 0.362 nan 8.370 nan 0.000 0.467 49 S N -0.501 115.071 115.700 -0.213 0.000 2.355 49 S HA -0.078 4.390 4.470 -0.003 0.000 0.222 49 S C 2.099 176.598 174.600 -0.169 0.000 1.031 49 S CA 0.936 59.052 58.200 -0.140 0.000 0.993 49 S CB -0.422 62.696 63.200 -0.137 0.000 0.859 49 S HN 0.458 nan 8.310 nan 0.000 0.453 50 A N 1.234 123.928 122.820 -0.210 0.000 1.902 50 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 50 A C 1.897 179.376 177.584 -0.175 0.000 1.181 50 A CA 1.508 53.438 52.037 -0.177 0.000 0.623 50 A CB -0.874 18.022 19.000 -0.174 0.000 0.818 50 A HN 0.502 nan 8.150 nan 0.000 0.443 51 F N 1.277 120.986 119.950 -0.403 0.000 2.069 51 F HA -0.104 4.421 4.527 -0.004 0.000 0.298 51 F C 2.450 178.034 175.800 -0.359 0.000 1.113 51 F CA 1.301 59.068 58.000 -0.389 0.000 1.214 51 F CB -0.760 37.986 39.000 -0.423 0.000 0.978 51 F HN 0.235 nan 8.300 nan 0.000 0.474 52 A N 0.782 123.335 122.820 -0.445 0.000 1.902 52 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 52 A C 2.379 179.731 177.584 -0.385 0.000 1.181 52 A CA 1.788 53.528 52.037 -0.497 0.000 0.623 52 A CB -1.208 17.655 19.000 -0.228 0.000 0.818 52 A HN 0.526 nan 8.150 nan 0.000 0.443 53 L N -0.926 120.130 121.223 -0.279 0.000 2.056 53 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 53 L C 3.114 179.831 176.870 -0.255 0.000 1.078 53 L CA 1.025 55.734 54.840 -0.218 0.000 0.749 53 L CB -0.530 41.434 42.059 -0.159 0.000 0.901 53 L HN 0.441 nan 8.230 nan 0.000 0.433 54 A N 0.161 122.787 122.820 -0.323 0.000 1.902 54 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 54 A C 2.522 179.837 177.584 -0.448 0.000 1.181 54 A CA 2.014 53.854 52.037 -0.329 0.000 0.623 54 A CB -0.696 18.113 19.000 -0.318 0.000 0.818 54 A HN 0.518 nan 8.150 nan 0.000 0.443 55 S N -0.012 115.215 115.700 -0.788 0.000 2.402 55 S HA -0.101 4.367 4.470 -0.003 0.000 0.229 55 S C 1.489 175.942 174.600 -0.245 0.000 1.021 55 S CA 1.130 58.975 58.200 -0.593 0.000 0.974 55 S CB -0.587 62.160 63.200 -0.754 0.000 0.800 55 S HN 0.588 nan 8.310 nan 0.000 0.484 56 N N 1.732 120.279 118.700 -0.256 0.000 2.461 56 N HA -0.003 4.735 4.740 -0.003 0.000 0.188 56 N C 1.464 176.914 175.510 -0.101 0.000 1.134 56 N CA 1.260 54.220 53.050 -0.149 0.000 0.878 56 N CB -0.172 38.227 38.487 -0.147 0.000 0.972 56 N HN 0.815 nan 8.380 nan 0.000 0.456 57 T N -1.529 112.965 114.554 -0.100 0.000 3.035 57 T HA 0.048 4.396 4.350 -0.003 0.000 0.268 57 T C 1.553 176.233 174.700 -0.032 0.000 1.109 57 T CA 0.531 62.593 62.100 -0.063 0.000 1.119 57 T CB 0.127 68.960 68.868 -0.058 0.000 0.900 57 T HN -0.027 nan 8.240 nan 0.000 0.503 58 R N 1.538 122.026 120.500 -0.019 0.000 2.317 58 R HA 0.489 4.828 4.340 -0.003 0.000 0.208 58 R C 1.353 177.644 176.300 -0.016 0.000 0.914 58 R CA 0.516 56.616 56.100 -0.000 0.000 1.060 58 R CB -0.265 30.057 30.300 0.038 0.000 1.015 58 R HN 0.648 nan 8.270 nan 0.000 0.498 59 G N 1.567 110.348 108.800 -0.031 0.000 2.371 59 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.663 59 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.663 59 G C -2.945 171.934 174.900 -0.035 0.000 1.311 59 G CA -1.201 43.882 45.100 -0.029 0.000 0.985 59 G HN -0.105 nan 8.290 nan 0.000 0.566 60 P HA 0.449 nan 4.420 nan 0.000 0.264 60 P C -0.118 177.180 177.300 -0.004 0.000 1.193 60 P CA 1.078 64.169 63.100 -0.015 0.000 0.763 60 P CB 1.221 32.922 31.700 0.003 0.000 0.810 61 A N 3.095 125.907 122.820 -0.012 0.000 2.574 61 A HA 0.577 4.895 4.320 -0.003 0.000 0.297 61 A C -1.367 176.231 177.584 0.023 0.000 1.062 61 A CA -0.717 51.330 52.037 0.016 0.000 0.686 61 A CB 1.984 20.965 19.000 -0.032 0.000 1.285 61 A HN 0.415 nan 8.150 nan 0.000 0.403 62 V N 1.476 121.454 119.914 0.106 0.000 2.555 62 V HA 0.780 4.898 4.120 -0.003 0.000 0.302 62 V C 0.497 176.681 176.094 0.151 0.000 1.038 62 V CA -0.004 62.357 62.300 0.102 0.000 0.887 62 V CB 1.375 33.262 31.823 0.107 0.000 0.991 62 V HN 2.003 nan 8.190 nan 0.000 0.434 63 A N 5.914 128.830 122.820 0.160 0.000 2.462 63 A HA 0.532 4.851 4.320 -0.003 0.000 0.243 63 A C 0.434 178.159 177.584 0.235 0.000 1.076 63 A CA 0.084 52.298 52.037 0.294 0.000 0.773 63 A CB 0.373 19.622 19.000 0.414 0.000 1.010 63 A HN 1.024 nan 8.150 nan 0.000 0.493 64 L N 1.236 122.607 121.223 0.247 0.000 2.590 64 L HA 0.265 4.603 4.340 -0.003 0.000 0.181 64 L C 1.018 177.959 176.870 0.118 0.000 1.134 64 L CA 0.607 55.545 54.840 0.163 0.000 0.850 64 L CB 0.081 42.241 42.059 0.170 0.000 1.172 64 L HN 0.653 nan 8.230 nan 0.000 0.498 65 S N -0.902 114.860 115.700 0.102 0.000 2.571 65 S HA 0.579 5.047 4.470 -0.003 0.000 0.284 65 S C -1.195 173.359 174.600 -0.077 0.000 1.128 65 S CA -0.626 57.587 58.200 0.021 0.000 0.970 65 S CB 1.295 64.497 63.200 0.003 0.000 1.039 65 S HN 0.208 nan 8.310 nan 0.000 0.485 66 C N 3.890 123.108 119.300 -0.136 0.000 2.626 66 C HA 0.733 5.191 4.460 -0.003 0.000 0.310 66 C C -0.193 174.593 174.990 -0.339 0.000 1.191 66 C CA -0.910 57.865 59.018 -0.405 0.000 1.517 66 C CB 1.421 28.953 27.740 -0.347 0.000 2.102 66 C HN 0.981 nan 8.230 nan 0.000 0.479 67 R N 2.203 122.386 120.500 -0.529 0.000 2.670 67 R HA 0.814 5.152 4.340 -0.003 0.000 0.289 67 R C -1.364 174.708 176.300 -0.381 0.000 0.965 67 R CA -0.555 55.349 56.100 -0.326 0.000 0.899 67 R CB 1.491 31.644 30.300 -0.245 0.000 1.173 67 R HN 0.757 nan 8.270 nan 0.000 0.456 68 M N 3.421 122.890 119.600 -0.217 0.000 2.151 68 M HA 0.356 4.835 4.480 -0.003 0.000 0.290 68 M C -1.946 174.099 176.300 -0.425 0.000 0.965 68 M CA -0.281 54.847 55.300 -0.288 0.000 0.930 68 M CB 1.847 34.356 32.600 -0.152 0.000 1.560 68 M HN 0.478 nan 8.290 nan 0.000 0.438 69 D N 4.552 124.647 120.400 -0.507 0.000 2.303 69 D HA 0.269 4.907 4.640 -0.003 0.000 0.236 69 D C -1.398 174.341 176.300 -0.935 0.000 1.068 69 D CA 0.154 53.835 54.000 -0.531 0.000 0.830 69 D CB 0.969 41.566 40.800 -0.338 0.000 1.109 69 D HN 0.513 nan 8.370 nan 0.000 0.496 70 Y N 1.480 121.509 120.300 -0.452 0.000 2.320 70 Y HA 0.189 4.738 4.550 -0.002 0.000 0.334 70 Y C 0.727 176.447 175.900 -0.301 0.000 1.055 70 Y CA -0.641 57.227 58.100 -0.386 0.000 1.143 70 Y CB 0.727 39.105 38.460 -0.136 0.000 1.193 70 Y HN 0.301 nan 8.280 nan 0.000 0.477 71 F N 0.266 120.316 119.950 0.167 0.000 2.592 71 F HA 0.371 4.898 4.527 -0.001 0.000 0.280 71 F C 0.401 176.253 175.800 0.087 0.000 1.083 71 F CA -0.483 57.577 58.000 0.100 0.000 1.365 71 F CB 0.227 39.264 39.000 0.062 0.000 1.100 71 F HN 0.182 nan 8.300 nan 0.000 0.633 72 R N 0.459 121.120 120.500 0.268 0.000 2.673 72 R HA 0.444 4.782 4.340 -0.003 0.000 0.281 72 R C -2.741 173.637 176.300 0.131 0.000 0.991 72 R CA -1.794 54.409 56.100 0.171 0.000 0.896 72 R CB 1.847 32.241 30.300 0.156 0.000 1.201 72 R HN -0.180 nan 8.270 nan 0.000 0.457 73 P HA 0.353 nan 4.420 nan 0.000 0.279 73 P C -1.004 176.342 177.300 0.077 0.000 1.252 73 P CA -0.427 62.711 63.100 0.064 0.000 0.811 73 P CB 1.272 32.989 31.700 0.028 0.000 1.035 74 L N 0.359 121.632 121.223 0.082 0.000 2.388 74 L HA 0.671 5.009 4.340 -0.003 0.000 0.264 74 L C 0.734 177.646 176.870 0.070 0.000 0.998 74 L CA -0.788 54.103 54.840 0.085 0.000 0.817 74 L CB 2.364 44.492 42.059 0.115 0.000 1.338 74 L HN 0.500 nan 8.230 nan 0.000 0.414 75 G N 0.364 109.198 108.800 0.056 0.000 2.491 75 G HA2 0.655 4.613 3.960 -0.003 0.000 0.327 75 G HA3 0.655 4.613 3.960 -0.003 0.000 0.327 75 G C -0.530 174.389 174.900 0.033 0.000 1.189 75 G CA -0.501 44.624 45.100 0.041 0.000 0.956 75 G HN 0.747 nan 8.290 nan 0.000 0.491 76 A N -1.185 121.643 122.820 0.014 0.000 2.540 76 A HA 0.513 4.831 4.320 -0.003 0.000 0.239 76 A C 1.568 179.154 177.584 0.003 0.000 1.061 76 A CA 1.398 53.431 52.037 -0.007 0.000 0.758 76 A CB -0.269 18.716 19.000 -0.026 0.000 0.991 76 A HN 2.566 nan 8.150 nan 0.000 0.502 77 G N 0.551 109.353 108.800 0.003 0.000 2.234 77 G HA2 0.160 4.119 3.960 -0.003 0.000 0.235 77 G HA3 0.160 4.119 3.960 -0.003 0.000 0.235 77 G C 0.645 175.565 174.900 0.035 0.000 0.997 77 G CA 0.351 45.459 45.100 0.014 0.000 0.623 77 G HN 2.258 nan 8.290 nan 0.000 0.514 78 A N 1.243 124.093 122.820 0.049 0.000 2.488 78 A HA 0.591 4.909 4.320 -0.003 0.000 0.249 78 A C 0.753 178.387 177.584 0.085 0.000 1.083 78 A CA 0.215 52.291 52.037 0.066 0.000 0.768 78 A CB 0.216 19.264 19.000 0.080 0.000 1.017 78 A HN 0.335 nan 8.150 nan 0.000 0.496 79 R N 1.609 122.153 120.500 0.072 0.000 2.265 79 R HA 0.411 4.750 4.340 -0.003 0.000 0.314 79 R C -0.575 175.773 176.300 0.080 0.000 1.053 79 R CA -0.219 55.926 56.100 0.074 0.000 0.931 79 R CB 1.066 31.397 30.300 0.052 0.000 1.024 79 R HN 0.525 nan 8.270 nan 0.000 0.457 80 V N 2.416 122.386 119.914 0.093 0.000 2.914 80 V HA 0.485 4.603 4.120 -0.003 0.000 0.314 80 V C -0.749 175.365 176.094 0.033 0.000 1.084 80 V CA -0.616 61.729 62.300 0.074 0.000 0.963 80 V CB 2.468 34.356 31.823 0.110 0.000 1.025 80 V HN 0.761 nan 8.190 nan 0.000 0.432 81 E N 2.836 123.043 120.200 0.011 0.000 2.314 81 E HA 0.757 5.105 4.350 -0.003 0.000 0.272 81 E C -1.234 175.343 176.600 -0.038 0.000 0.884 81 E CA -0.838 55.554 56.400 -0.013 0.000 0.753 81 E CB 2.238 31.939 29.700 0.001 0.000 1.213 81 E HN 0.941 nan 8.360 nan 0.000 0.432 82 A N 3.177 125.956 122.820 -0.068 0.000 2.291 82 A HA 0.531 4.849 4.320 -0.003 0.000 0.311 82 A C -0.656 176.891 177.584 -0.063 0.000 1.224 82 A CA -0.636 51.341 52.037 -0.099 0.000 0.821 82 A CB 0.462 19.354 19.000 -0.181 0.000 1.172 82 A HN 0.549 nan 8.150 nan 0.000 0.494 83 R N 2.085 122.566 120.500 -0.031 0.000 2.275 83 R HA 0.573 4.911 4.340 -0.003 0.000 0.326 83 R C -0.267 176.048 176.300 0.025 0.000 0.973 83 R CA -0.176 55.928 56.100 0.006 0.000 0.854 83 R CB 1.836 32.148 30.300 0.020 0.000 1.156 83 R HN 0.725 nan 8.270 nan 0.000 0.487 84 A N 2.904 125.746 122.820 0.036 0.000 2.305 84 A HA 0.653 4.972 4.320 -0.003 0.000 0.322 84 A C -0.050 177.629 177.584 0.157 0.000 1.187 84 A CA -0.657 51.436 52.037 0.093 0.000 0.825 84 A CB 0.993 20.026 19.000 0.056 0.000 1.164 84 A HN 0.527 nan 8.150 nan 0.000 0.498 85 V N 0.088 120.130 119.914 0.212 0.000 2.876 85 V HA 0.630 4.748 4.120 -0.003 0.000 0.312 85 V C -0.381 175.854 176.094 0.235 0.000 1.085 85 V CA -0.864 61.556 62.300 0.199 0.000 0.945 85 V CB 1.543 33.434 31.823 0.112 0.000 1.017 85 V HN 0.951 nan 8.190 nan 0.000 0.428 86 E N 1.334 121.622 120.200 0.147 0.000 2.316 86 E HA 0.416 4.764 4.350 -0.003 0.000 0.275 86 E C 0.631 177.140 176.600 -0.151 0.000 1.029 86 E CA 0.086 56.383 56.400 -0.171 0.000 0.871 86 E CB 1.819 31.435 29.700 -0.140 0.000 1.022 86 E HN 0.921 nan 8.360 nan 0.000 0.418 87 V N 1.198 120.978 119.914 -0.223 0.000 3.379 87 V HA 0.330 4.448 4.120 -0.003 0.000 0.249 87 V C 0.215 176.232 176.094 -0.129 0.000 1.184 87 V CA 0.167 62.396 62.300 -0.117 0.000 1.106 87 V CB 0.127 31.910 31.823 -0.067 0.000 0.826 87 V HN 0.559 nan 8.190 nan 0.000 0.465 88 N N -0.328 118.252 118.700 -0.201 0.000 2.367 88 N HA 0.609 5.347 4.740 -0.003 0.000 0.278 88 N C -1.870 173.533 175.510 -0.178 0.000 1.117 88 N CA -0.433 52.529 53.050 -0.146 0.000 0.867 88 N CB 2.358 40.787 38.487 -0.098 0.000 1.649 88 N HN 0.272 nan 8.380 nan 0.000 0.479 89 L N 2.435 123.590 121.223 -0.113 0.000 2.482 89 L HA 0.764 5.102 4.340 -0.003 0.000 0.269 89 L C -0.998 175.834 176.870 -0.062 0.000 0.967 89 L CA -0.150 54.636 54.840 -0.090 0.000 0.851 89 L CB 1.337 43.354 42.059 -0.071 0.000 1.242 89 L HN 0.748 nan 8.230 nan 0.000 0.404 90 S N 3.365 119.027 115.700 -0.062 0.000 2.709 90 S HA 0.635 5.103 4.470 -0.003 0.000 0.302 90 S C 0.917 175.472 174.600 -0.074 0.000 1.127 90 S CA -0.639 57.526 58.200 -0.059 0.000 0.905 90 S CB 1.831 64.998 63.200 -0.055 0.000 1.151 90 S HN 0.642 nan 8.310 nan 0.000 0.510 91 R N 0.511 120.967 120.500 -0.073 0.000 2.094 91 R HA 0.032 4.370 4.340 -0.003 0.000 0.239 91 R C 1.854 178.064 176.300 -0.151 0.000 1.137 91 R CA 2.021 58.069 56.100 -0.086 0.000 0.943 91 R CB -0.246 30.015 30.300 -0.066 0.000 0.850 91 R HN 0.751 nan 8.270 nan 0.000 0.433 92 R N -0.973 119.403 120.500 -0.206 0.000 2.472 92 R HA 0.169 4.507 4.340 -0.003 0.000 0.279 92 R C -0.314 175.680 176.300 -0.509 0.000 0.953 92 R CA 0.542 56.382 56.100 -0.434 0.000 1.088 92 R CB 1.212 31.248 30.300 -0.441 0.000 1.197 92 R HN 0.284 nan 8.270 nan 0.000 0.536 93 T N -2.841 111.572 114.554 -0.235 0.000 2.816 93 T HA 0.819 5.168 4.350 -0.003 0.000 0.299 93 T C -1.306 173.369 174.700 -0.042 0.000 1.230 93 T CA -0.887 61.142 62.100 -0.119 0.000 1.007 93 T CB 2.446 71.293 68.868 -0.035 0.000 1.289 93 T HN 0.016 nan 8.240 nan 0.000 0.508 94 A N 0.724 123.567 122.820 0.038 0.000 2.566 94 A HA 0.760 5.079 4.320 -0.003 0.000 0.297 94 A C -0.609 177.024 177.584 0.081 0.000 1.059 94 A CA -0.829 51.219 52.037 0.019 0.000 0.691 94 A CB 1.600 20.675 19.000 0.125 0.000 1.282 94 A HN 0.983 nan 8.150 nan 0.000 0.401 95 T N 1.498 115.967 114.554 -0.141 0.000 2.876 95 T HA 0.713 5.061 4.350 -0.003 0.000 0.289 95 T C -1.488 173.047 174.700 -0.276 0.000 1.014 95 T CA -0.036 62.055 62.100 -0.016 0.000 0.986 95 T CB 0.765 69.620 68.868 -0.021 0.000 1.021 95 T HN 0.424 nan 8.240 nan 0.000 0.458 96 Y N 0.825 121.257 120.300 0.220 0.000 2.512 96 Y HA 0.616 5.164 4.550 -0.003 0.000 0.348 96 Y C 0.231 176.230 175.900 0.165 0.000 0.990 96 Y CA -1.289 56.944 58.100 0.221 0.000 1.033 96 Y CB 1.726 40.416 38.460 0.383 0.000 1.259 96 Y HN 0.457 nan 8.280 nan 0.000 0.461 97 R N 1.860 122.514 120.500 0.257 0.000 2.338 97 R HA 0.791 5.129 4.340 -0.003 0.000 0.317 97 R C -2.135 174.286 176.300 0.202 0.000 0.968 97 R CA -0.555 55.657 56.100 0.186 0.000 0.849 97 R CB 0.960 31.322 30.300 0.105 0.000 1.128 97 R HN 0.573 nan 8.270 nan 0.000 0.448 98 V N 4.547 124.586 119.914 0.209 0.000 2.376 98 V HA 0.267 4.386 4.120 -0.003 0.000 0.287 98 V C -0.484 175.646 176.094 0.060 0.000 1.015 98 V CA -0.788 61.564 62.300 0.087 0.000 0.834 98 V CB 1.498 33.254 31.823 -0.112 0.000 1.001 98 V HN 0.838 nan 8.190 nan 0.000 0.428 99 E N 3.248 123.475 120.200 0.044 0.000 2.227 99 E HA 0.480 4.828 4.350 -0.003 0.000 0.282 99 E C -1.000 175.608 176.600 0.013 0.000 1.015 99 E CA -0.541 55.889 56.400 0.050 0.000 0.823 99 E CB 2.338 32.077 29.700 0.064 0.000 1.081 99 E HN 0.445 nan 8.360 nan 0.000 0.396 100 V N 4.433 124.356 119.914 0.015 0.000 2.333 100 V HA 0.229 4.348 4.120 -0.003 0.000 0.274 100 V C 0.024 176.145 176.094 0.045 0.000 1.028 100 V CA -0.608 61.691 62.300 -0.002 0.000 0.851 100 V CB 0.948 32.755 31.823 -0.026 0.000 1.000 100 V HN 0.475 nan 8.190 nan 0.000 0.456 101 V N 2.240 122.178 119.914 0.039 0.000 2.769 101 V HA 0.963 5.082 4.120 -0.003 0.000 0.312 101 V C -0.405 175.721 176.094 0.054 0.000 1.061 101 V CA -0.474 61.859 62.300 0.055 0.000 0.931 101 V CB 2.173 34.023 31.823 0.045 0.000 1.010 101 V HN 0.736 nan 8.190 nan 0.000 0.433 102 S N 2.040 117.778 115.700 0.063 0.000 2.614 102 S HA 0.507 4.975 4.470 -0.003 0.000 0.275 102 S C -0.449 174.184 174.600 0.054 0.000 1.161 102 S CA -0.288 57.949 58.200 0.062 0.000 0.969 102 S CB 1.096 64.343 63.200 0.078 0.000 1.059 102 S HN 1.155 nan 8.310 nan 0.000 0.482 103 E N 2.517 122.743 120.200 0.044 0.000 2.228 103 E HA -0.219 4.129 4.350 -0.003 0.000 0.213 103 E C 0.891 177.511 176.600 0.033 0.000 1.282 103 E CA 1.436 57.858 56.400 0.036 0.000 0.707 103 E CB -1.845 27.877 29.700 0.037 0.000 1.150 103 E HN 1.649 nan 8.360 nan 0.000 0.362 104 G N -0.481 108.338 108.800 0.032 0.000 2.155 104 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.257 104 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.257 104 G C 0.175 175.095 174.900 0.034 0.000 0.983 104 G CA 0.989 46.105 45.100 0.028 0.000 0.676 104 G HN 0.347 nan 8.290 nan 0.000 0.528 105 K N -0.610 119.818 120.400 0.047 0.000 2.259 105 K HA 0.634 4.952 4.320 -0.003 0.000 0.252 105 K C -0.597 176.053 176.600 0.084 0.000 0.936 105 K CA -1.207 55.115 56.287 0.059 0.000 0.810 105 K CB 2.335 34.875 32.500 0.065 0.000 1.143 105 K HN 0.067 nan 8.250 nan 0.000 0.427 106 L N 4.041 125.323 121.223 0.100 0.000 2.342 106 L HA 0.064 4.403 4.340 -0.003 0.000 0.285 106 L C 0.475 177.505 176.870 0.267 0.000 1.095 106 L CA 0.378 55.316 54.840 0.165 0.000 0.843 106 L CB 0.768 42.919 42.059 0.154 0.000 1.201 106 L HN 0.592 nan 8.230 nan 0.000 0.445 107 V N 4.652 124.692 119.914 0.211 0.000 2.535 107 V HA 0.353 4.471 4.120 -0.003 0.000 0.246 107 V C 0.932 177.112 176.094 0.144 0.000 1.045 107 V CA 1.081 63.502 62.300 0.201 0.000 1.058 107 V CB -0.556 31.350 31.823 0.139 0.000 0.689 107 V HN 0.894 nan 8.190 nan 0.000 0.461 108 A N -0.511 122.333 122.820 0.039 0.000 2.608 108 A HA 0.733 5.051 4.320 -0.003 0.000 0.292 108 A C -2.050 175.417 177.584 -0.196 0.000 1.066 108 A CA -0.415 51.421 52.037 -0.335 0.000 0.676 108 A CB 1.704 20.517 19.000 -0.312 0.000 1.277 108 A HN 0.111 nan 8.150 nan 0.000 0.413 109 L N 0.940 121.947 121.223 -0.359 0.000 2.381 109 L HA 0.860 5.198 4.340 -0.003 0.000 0.274 109 L C -1.509 175.307 176.870 -0.090 0.000 0.988 109 L CA -0.490 54.311 54.840 -0.064 0.000 0.824 109 L CB 1.322 43.455 42.059 0.122 0.000 1.263 109 L HN 0.753 nan 8.230 nan 0.000 0.410 110 F N 3.788 123.628 119.950 -0.184 0.000 2.495 110 F HA 0.798 5.323 4.527 -0.004 0.000 0.327 110 F C -0.659 175.035 175.800 -0.177 0.000 1.103 110 F CA -0.124 57.742 58.000 -0.224 0.000 0.949 110 F CB 1.927 40.753 39.000 -0.290 0.000 1.142 110 F HN 0.533 nan 8.300 nan 0.000 0.457 111 T N 4.319 118.515 114.554 -0.597 0.000 2.841 111 T HA 0.755 5.104 4.350 -0.003 0.000 0.285 111 T C -0.421 173.800 174.700 -0.798 0.000 0.991 111 T CA -0.768 61.089 62.100 -0.405 0.000 0.966 111 T CB 1.368 70.095 68.868 -0.234 0.000 0.962 111 T HN 0.967 nan 8.240 nan 0.000 0.438 112 G N 1.162 109.662 108.800 -0.500 0.000 2.696 112 G HA2 0.640 4.599 3.960 -0.003 0.000 0.295 112 G HA3 0.640 4.599 3.960 -0.003 0.000 0.295 112 G C -1.235 173.678 174.900 0.021 0.000 1.398 112 G CA -0.593 44.157 45.100 -0.584 0.000 0.920 112 G HN 0.621 nan 8.290 nan 0.000 0.492 113 T N 0.404 115.057 114.554 0.166 0.000 2.861 113 T HA 0.660 5.009 4.350 -0.003 0.000 0.287 113 T C 0.208 175.172 174.700 0.439 0.000 1.003 113 T CA -0.433 61.862 62.100 0.325 0.000 0.977 113 T CB 1.578 70.538 68.868 0.155 0.000 0.996 113 T HN 1.140 nan 8.240 nan 0.000 0.448 114 V N 0.665 120.830 119.914 0.418 0.000 3.096 114 V HA 0.869 4.987 4.120 -0.003 0.000 0.319 114 V C -0.997 175.242 176.094 0.242 0.000 1.103 114 V CA -1.219 61.266 62.300 0.307 0.000 1.016 114 V CB 1.704 33.622 31.823 0.158 0.000 1.090 114 V HN 0.751 nan 8.190 nan 0.000 0.449 115 F N 1.781 121.785 119.950 0.090 0.000 2.444 115 F HA 0.686 5.212 4.527 -0.002 0.000 0.342 115 F C 0.411 176.237 175.800 0.042 0.000 1.121 115 F CA -0.838 57.198 58.000 0.061 0.000 0.997 115 F CB 1.418 40.447 39.000 0.049 0.000 1.130 115 F HN 0.546 nan 8.300 nan 0.000 0.454 116 R N 7.068 127.289 120.500 -0.465 0.000 2.234 116 R HA 0.445 4.783 4.340 -0.003 0.000 0.324 116 R C -0.539 175.639 176.300 -0.202 0.000 1.054 116 R CA -0.518 55.437 56.100 -0.242 0.000 0.912 116 R CB 0.851 31.021 30.300 -0.216 0.000 1.030 116 R HN 0.680 nan 8.270 nan 0.000 0.455 117 L N 0.000 121.256 121.223 0.055 0.000 2.949 117 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 117 L CA 0.000 54.929 54.840 0.148 0.000 0.813 117 L CB 0.000 42.149 42.059 0.151 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502