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_H DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 R N -0.120 120.375 120.500 -0.008 0.000 2.531 2 R HA 0.633 4.973 4.340 0.000 0.000 0.293 2 R C -1.971 174.334 176.300 0.008 0.000 1.124 2 R CA -0.610 55.491 56.100 0.000 0.000 0.945 2 R CB 1.471 31.774 30.300 0.004 0.000 1.195 2 R HN 0.751 nan 8.270 nan 0.000 0.433 3 D N 4.938 125.345 120.400 0.012 0.000 2.427 3 D HA 0.233 4.873 4.640 0.000 0.000 0.226 3 D C -1.758 174.577 176.300 0.058 0.000 1.076 3 D CA -2.210 51.810 54.000 0.032 0.000 0.849 3 D CB 2.084 42.899 40.800 0.024 0.000 1.052 3 D HN 0.231 nan 8.370 nan 0.000 0.515 4 P HA -0.162 nan 4.420 nan 0.000 0.215 4 P C 1.352 178.754 177.300 0.170 0.000 1.163 4 P CA 0.742 63.902 63.100 0.101 0.000 0.894 4 P CB 0.046 31.801 31.700 0.091 0.000 0.791 5 F N -0.544 119.411 119.950 0.010 0.000 2.134 5 F HA -0.153 4.375 4.527 0.001 0.000 0.299 5 F C 2.224 178.031 175.800 0.012 0.000 1.097 5 F CA 1.481 59.491 58.000 0.016 0.000 1.264 5 F CB -0.960 38.048 39.000 0.013 0.000 1.001 5 F HN -0.188 nan 8.300 nan 0.000 0.479 6 M N -0.291 119.309 119.600 0.000 0.000 2.117 6 M HA -0.226 4.254 4.480 0.000 0.000 0.262 6 M C 2.038 178.288 176.300 -0.083 0.000 1.065 6 M CA 1.914 57.144 55.300 -0.117 0.000 1.114 6 M CB -0.625 31.940 32.600 -0.060 0.000 1.361 6 M HN 0.133 nan 8.290 nan 0.000 0.408 7 E N 0.502 120.692 120.200 -0.017 0.000 2.077 7 E HA -0.167 4.184 4.350 0.000 0.000 0.193 7 E C 2.112 178.718 176.600 0.009 0.000 0.989 7 E CA 1.315 57.717 56.400 0.003 0.000 0.800 7 E CB -0.204 29.510 29.700 0.023 0.000 0.746 7 E HN 0.524 nan 8.360 nan 0.000 0.452 8 A N 1.033 123.862 122.820 0.015 0.000 1.930 8 A HA -0.107 4.213 4.320 0.000 0.000 0.217 8 A C 2.076 179.672 177.584 0.021 0.000 1.175 8 A CA 0.934 52.993 52.037 0.036 0.000 0.627 8 A CB -0.397 18.663 19.000 0.101 0.000 0.815 8 A HN 0.141 nan 8.150 nan 0.000 0.443 9 L N -1.195 119.976 121.223 -0.086 0.000 2.554 9 L HA 0.162 4.502 4.340 0.000 0.000 0.226 9 L C 1.603 178.545 176.870 0.121 0.000 1.137 9 L CA 0.497 55.330 54.840 -0.011 0.000 0.863 9 L CB -0.340 41.547 42.059 -0.286 0.000 0.985 9 L HN 0.583 nan 8.230 nan 0.000 0.451 10 G N 0.876 109.711 108.800 0.058 0.000 2.160 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 10 G C 0.139 175.067 174.900 0.047 0.000 1.022 10 G CA -0.129 45.015 45.100 0.073 0.000 0.741 10 G HN 0.237 nan 8.290 nan 0.000 0.508 11 L N -0.179 121.033 121.223 -0.018 0.000 2.375 11 L HA 0.625 4.966 4.340 0.000 0.000 0.271 11 L C 0.752 177.599 176.870 -0.039 0.000 1.107 11 L CA -0.485 54.323 54.840 -0.053 0.000 0.806 11 L CB 1.224 43.197 42.059 -0.143 0.000 1.146 11 L HN 0.401 nan 8.230 nan 0.000 0.447 12 K N 1.024 121.404 120.400 -0.033 0.000 2.468 12 K HA 0.555 4.875 4.320 0.000 0.000 0.252 12 K C -1.330 175.253 176.600 -0.028 0.000 0.932 12 K CA -0.898 55.375 56.287 -0.023 0.000 0.794 12 K CB 2.113 34.610 32.500 -0.005 0.000 1.241 12 K HN 0.193 nan 8.250 nan 0.000 0.428 13 V N 5.108 125.006 119.914 -0.027 0.000 2.415 13 V HA 0.031 4.152 4.120 0.000 0.000 0.267 13 V C 1.265 177.358 176.094 -0.001 0.000 1.042 13 V CA -0.198 62.086 62.300 -0.026 0.000 1.000 13 V CB 0.057 31.858 31.823 -0.037 0.000 1.015 13 V HN 0.788 nan 8.190 nan 0.000 0.478 14 L N 3.187 124.421 121.223 0.017 0.000 2.202 14 L HA 0.210 4.551 4.340 0.000 0.000 0.205 14 L C 0.810 177.749 176.870 0.115 0.000 1.083 14 L CA 0.843 55.711 54.840 0.048 0.000 0.790 14 L CB -0.072 42.012 42.059 0.041 0.000 0.942 14 L HN 0.730 nan 8.230 nan 0.000 0.452 15 H N -0.960 118.096 119.070 -0.023 0.000 3.012 15 H HA 0.667 5.223 4.556 0.000 0.000 0.367 15 H C -1.708 173.606 175.328 -0.024 0.000 1.211 15 H CA -0.923 55.114 56.048 -0.018 0.000 1.139 15 H CB 2.006 31.760 29.762 -0.012 0.000 1.838 15 H HN -0.196 nan 8.280 nan 0.000 0.550 16 L N 3.159 124.000 121.223 -0.635 0.000 2.493 16 L HA 0.866 5.206 4.340 0.000 0.000 0.265 16 L C -1.495 175.029 176.870 -0.577 0.000 0.954 16 L CA 0.151 54.718 54.840 -0.456 0.000 0.844 16 L CB 1.485 43.410 42.059 -0.223 0.000 1.302 16 L HN 0.909 nan 8.230 nan 0.000 0.405 17 A N 4.388 126.990 122.820 -0.363 0.000 2.602 17 A HA 0.911 5.232 4.320 0.000 0.000 0.290 17 A C -2.973 174.562 177.584 -0.081 0.000 1.114 17 A CA -1.405 50.512 52.037 -0.200 0.000 0.683 17 A CB 1.348 20.272 19.000 -0.128 0.000 1.281 17 A HN 0.468 nan 8.150 nan 0.000 0.416 18 P HA 0.285 nan 4.420 nan 0.000 0.261 18 P C 0.903 178.226 177.300 0.039 0.000 1.203 18 P CA 2.344 65.444 63.100 0.000 0.000 0.767 18 P CB 0.351 32.054 31.700 0.006 0.000 0.785 19 G N 2.451 111.297 108.800 0.076 0.000 2.168 19 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 19 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 19 G C -0.140 174.890 174.900 0.216 0.000 0.997 19 G CA 0.447 45.669 45.100 0.203 0.000 0.708 19 G HN 0.662 nan 8.290 nan 0.000 0.520 20 E N -1.745 118.507 120.200 0.087 0.000 2.392 20 E HA 0.810 5.160 4.350 0.000 0.000 0.279 20 E C -0.622 175.967 176.600 -0.018 0.000 0.964 20 E CA -0.753 55.690 56.400 0.072 0.000 0.777 20 E CB 1.733 31.489 29.700 0.093 0.000 1.249 20 E HN 1.534 nan 8.360 nan 0.000 0.449 21 A N 1.125 123.943 122.820 -0.004 0.000 2.594 21 A HA 0.581 4.902 4.320 0.000 0.000 0.296 21 A C -1.657 175.928 177.584 0.001 0.000 1.061 21 A CA -0.690 51.322 52.037 -0.042 0.000 0.689 21 A CB 1.984 20.924 19.000 -0.099 0.000 1.280 21 A HN 0.376 nan 8.150 nan 0.000 0.406 22 V N 1.749 121.676 119.914 0.022 0.000 2.483 22 V HA 0.596 4.716 4.120 0.000 0.000 0.297 22 V C -0.584 175.505 176.094 -0.009 0.000 1.027 22 V CA -0.513 61.801 62.300 0.024 0.000 0.855 22 V CB 1.511 33.378 31.823 0.073 0.000 0.995 22 V HN 0.783 nan 8.190 nan 0.000 0.424 23 V N 3.688 123.575 119.914 -0.045 0.000 2.604 23 V HA 0.937 5.057 4.120 0.000 0.000 0.305 23 V C 0.205 176.263 176.094 -0.059 0.000 1.043 23 V CA -0.397 61.864 62.300 -0.065 0.000 0.888 23 V CB 1.856 33.612 31.823 -0.112 0.000 0.995 23 V HN 1.010 nan 8.190 nan 0.000 0.429 24 A N 2.672 125.466 122.820 -0.043 0.000 2.423 24 A HA 1.069 5.389 4.320 0.000 0.000 0.304 24 A C -0.031 177.545 177.584 -0.015 0.000 1.104 24 A CA -0.050 51.973 52.037 -0.023 0.000 0.757 24 A CB 2.148 21.148 19.000 -0.000 0.000 1.313 24 A HN 1.426 nan 8.150 nan 0.000 0.423 25 G N -0.726 108.088 108.800 0.022 0.000 2.548 25 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 25 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 25 G C -1.720 173.268 174.900 0.146 0.000 1.349 25 G CA -0.203 44.947 45.100 0.084 0.000 0.792 25 G HN 0.878 nan 8.290 nan 0.000 0.481 26 E N -0.572 119.762 120.200 0.223 0.000 2.292 26 E HA 0.527 4.877 4.350 0.000 0.000 0.272 26 E C -1.092 175.646 176.600 0.231 0.000 0.881 26 E CA -0.696 55.817 56.400 0.188 0.000 0.754 26 E CB 2.580 32.344 29.700 0.107 0.000 1.201 26 E HN 0.296 nan 8.360 nan 0.000 0.425 27 V N 4.654 124.663 119.914 0.159 0.000 2.439 27 V HA 0.254 4.374 4.120 0.000 0.000 0.271 27 V C 0.457 176.524 176.094 -0.044 0.000 1.040 27 V CA 0.192 62.496 62.300 0.006 0.000 1.002 27 V CB 0.489 32.330 31.823 0.031 0.000 1.000 27 V HN 0.647 nan 8.190 nan 0.000 0.477 28 R N 3.136 123.537 120.500 -0.165 0.000 2.691 28 R HA 0.641 4.981 4.340 0.000 0.000 0.259 28 R C 1.479 177.583 176.300 -0.326 0.000 1.048 28 R CA -0.110 55.803 56.100 -0.312 0.000 1.086 28 R CB 0.937 30.942 30.300 -0.491 0.000 1.166 28 R HN 0.683 nan 8.270 nan 0.000 0.526 29 A N 0.896 123.576 122.820 -0.234 0.000 1.978 29 A HA -0.196 4.124 4.320 0.000 0.000 0.220 29 A C 1.007 178.478 177.584 -0.188 0.000 1.170 29 A CA 2.066 54.005 52.037 -0.163 0.000 0.636 29 A CB -0.554 18.378 19.000 -0.114 0.000 0.810 29 A HN 0.828 nan 8.150 nan 0.000 0.448 30 D N -1.793 118.424 120.400 -0.305 0.000 2.319 30 D HA -0.001 4.639 4.640 0.000 0.000 0.230 30 D C 0.721 176.900 176.300 -0.203 0.000 1.094 30 D CA 0.473 54.328 54.000 -0.240 0.000 0.856 30 D CB -0.950 39.718 40.800 -0.220 0.000 0.915 30 D HN 0.726 nan 8.370 nan 0.000 0.517 31 H N -0.682 118.255 119.070 -0.222 0.000 2.755 31 H HA 0.321 4.877 4.556 0.000 0.000 0.273 31 H C 0.406 175.653 175.328 -0.135 0.000 1.055 31 H CA -0.553 55.299 56.048 -0.327 0.000 1.191 31 H CB 0.941 30.152 29.762 -0.918 0.000 1.536 31 H HN -0.017 nan 8.280 nan 0.000 0.529 32 L N 1.763 123.001 121.223 0.025 0.000 2.421 32 L HA 0.154 4.494 4.340 0.000 0.000 0.263 32 L C 0.419 177.366 176.870 0.129 0.000 1.122 32 L CA -0.801 54.078 54.840 0.066 0.000 0.804 32 L CB 0.612 42.682 42.059 0.018 0.000 1.150 32 L HN 0.360 nan 8.230 nan 0.000 0.457 33 N N 0.419 119.192 118.700 0.122 0.000 2.725 33 N HA 0.283 5.024 4.740 0.000 0.000 0.312 33 N C 0.426 175.940 175.510 0.008 0.000 1.295 33 N CA -0.844 52.271 53.050 0.108 0.000 0.914 33 N CB 0.090 38.561 38.487 -0.028 0.000 1.177 33 N HN 0.376 nan 8.380 nan 0.000 0.601 34 L N -2.857 118.312 121.223 -0.089 0.000 2.450 34 L HA 0.076 4.417 4.340 0.000 0.000 0.224 34 L C 1.225 177.988 176.870 -0.178 0.000 1.149 34 L CA 1.480 56.226 54.840 -0.158 0.000 0.816 34 L CB -1.691 40.224 42.059 -0.239 0.000 0.932 34 L HN 0.534 nan 8.230 nan 0.000 0.449 35 H N 0.568 119.627 119.070 -0.018 0.000 2.553 35 H HA 0.384 4.940 4.556 0.000 0.000 0.265 35 H C 1.733 177.054 175.328 -0.011 0.000 0.964 35 H CA 0.407 56.443 56.048 -0.021 0.000 1.156 35 H CB 0.430 30.169 29.762 -0.038 0.000 1.411 35 H HN 0.476 nan 8.280 nan 0.000 0.558 36 G N 1.634 110.488 108.800 0.090 0.000 2.132 36 G HA2 -0.277 3.683 3.960 0.000 0.000 0.234 36 G HA3 -0.277 3.683 3.960 0.000 0.000 0.234 36 G C 0.595 175.528 174.900 0.055 0.000 0.989 36 G CA 0.653 45.787 45.100 0.057 0.000 0.676 36 G HN 0.627 nan 8.290 nan 0.000 0.522 37 T N -2.619 111.978 114.554 0.071 0.000 2.926 37 T HA 0.851 5.201 4.350 0.000 0.000 0.289 37 T C 0.527 175.270 174.700 0.072 0.000 1.054 37 T CA 0.349 62.486 62.100 0.060 0.000 1.015 37 T CB 1.877 70.775 68.868 0.051 0.000 1.167 37 T HN 1.845 nan 8.240 nan 0.000 0.526 38 A N 2.205 125.076 122.820 0.086 0.000 2.561 38 A HA 0.149 4.469 4.320 0.000 0.000 0.251 38 A C 0.631 178.317 177.584 0.169 0.000 1.062 38 A CA -0.014 52.105 52.037 0.137 0.000 0.761 38 A CB -0.882 18.234 19.000 0.193 0.000 0.986 38 A HN 0.927 nan 8.150 nan 0.000 0.510 39 H N 2.422 121.563 119.070 0.118 0.000 2.928 39 H HA 0.056 4.612 4.556 0.000 0.000 0.338 39 H C 1.632 177.047 175.328 0.146 0.000 1.047 39 H CA 1.224 57.340 56.048 0.112 0.000 1.435 39 H CB 0.941 30.782 29.762 0.131 0.000 1.428 39 H HN 0.706 nan 8.280 nan 0.000 0.590 40 G N 3.351 112.096 108.800 -0.093 0.000 2.469 40 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 40 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 40 G C 1.656 176.807 174.900 0.419 0.000 1.136 40 G CA 0.621 45.734 45.100 0.023 0.000 0.759 40 G HN 0.713 nan 8.290 nan 0.000 0.562 41 G N 0.090 109.287 108.800 0.662 0.000 2.422 41 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 41 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 41 G C 1.554 176.702 174.900 0.412 0.000 1.140 41 G CA 0.802 46.200 45.100 0.497 0.000 0.775 41 G HN 0.384 nan 8.290 nan 0.000 0.545 42 F N 1.127 121.224 119.950 0.246 0.000 2.163 42 F HA 0.138 4.665 4.527 0.000 0.000 0.297 42 F C 2.377 178.222 175.800 0.076 0.000 1.094 42 F CA 0.930 58.965 58.000 0.058 0.000 1.290 42 F CB -0.139 38.840 39.000 -0.033 0.000 1.017 42 F HN 0.025 nan 8.300 nan 0.000 0.483 43 L N -0.959 120.371 121.223 0.179 0.000 2.046 43 L HA -0.236 4.105 4.340 0.000 0.000 0.208 43 L C 2.373 179.258 176.870 0.025 0.000 1.077 43 L CA 1.651 56.535 54.840 0.074 0.000 0.747 43 L CB -1.042 41.191 42.059 0.289 0.000 0.896 43 L HN 0.257 nan 8.230 nan 0.000 0.432 44 Y N 0.794 121.140 120.300 0.078 0.000 2.163 44 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 44 Y C 2.535 178.415 175.900 -0.033 0.000 1.136 44 Y CA 1.279 59.423 58.100 0.072 0.000 1.147 44 Y CB -0.284 38.293 38.460 0.196 0.000 0.987 44 Y HN 0.087 nan 8.280 nan 0.000 0.509 45 A N 0.382 123.296 122.820 0.157 0.000 1.917 45 A HA -0.243 4.077 4.320 0.000 0.000 0.219 45 A C 2.200 179.634 177.584 -0.249 0.000 1.182 45 A CA 1.957 54.020 52.037 0.044 0.000 0.633 45 A CB -1.315 17.721 19.000 0.060 0.000 0.819 45 A HN 0.610 nan 8.150 nan 0.000 0.448 46 L N -0.376 120.599 121.223 -0.414 0.000 2.017 46 L HA -0.039 4.301 4.340 0.000 0.000 0.208 46 L C 2.634 179.268 176.870 -0.392 0.000 1.073 46 L CA 2.422 57.003 54.840 -0.433 0.000 0.745 46 L CB -0.825 40.938 42.059 -0.494 0.000 0.894 46 L HN 0.313 nan 8.230 nan 0.000 0.432 47 A N -0.828 121.706 122.820 -0.477 0.000 1.902 47 A HA -0.265 4.055 4.320 0.000 0.000 0.217 47 A C 2.086 179.096 177.584 -0.957 0.000 1.181 47 A CA 1.825 53.446 52.037 -0.694 0.000 0.623 47 A CB -1.081 17.448 19.000 -0.784 0.000 0.818 47 A HN 0.608 nan 8.150 nan 0.000 0.443 48 D N -0.629 119.217 120.400 -0.923 0.000 2.144 48 D HA -0.091 4.549 4.640 0.000 0.000 0.199 48 D C 2.082 178.260 176.300 -0.203 0.000 0.984 48 D CA 1.566 55.215 54.000 -0.584 0.000 0.834 48 D CB 0.023 40.590 40.800 -0.388 0.000 0.955 48 D HN 0.344 nan 8.370 nan 0.000 0.465 49 S N -0.482 115.085 115.700 -0.222 0.000 2.368 49 S HA -0.107 4.364 4.470 0.000 0.000 0.224 49 S C 2.067 176.562 174.600 -0.175 0.000 1.029 49 S CA 0.992 59.102 58.200 -0.150 0.000 0.988 49 S CB -0.400 62.710 63.200 -0.149 0.000 0.838 49 S HN 0.459 nan 8.310 nan 0.000 0.462 50 A N 1.210 123.902 122.820 -0.213 0.000 1.902 50 A HA -0.062 4.258 4.320 0.000 0.000 0.217 50 A C 1.905 179.380 177.584 -0.182 0.000 1.181 50 A CA 1.492 53.420 52.037 -0.180 0.000 0.623 50 A CB -0.903 17.992 19.000 -0.175 0.000 0.818 50 A HN 0.517 nan 8.150 nan 0.000 0.443 51 F N 1.336 121.053 119.950 -0.387 0.000 2.095 51 F HA -0.120 4.407 4.527 0.000 0.000 0.298 51 F C 2.387 177.975 175.800 -0.353 0.000 1.104 51 F CA 1.328 59.107 58.000 -0.368 0.000 1.232 51 F CB -0.654 38.126 39.000 -0.367 0.000 0.987 51 F HN 0.236 nan 8.300 nan 0.000 0.475 52 A N 0.891 123.411 122.820 -0.500 0.000 1.873 52 A HA -0.076 4.244 4.320 0.000 0.000 0.215 52 A C 2.355 179.694 177.584 -0.409 0.000 1.186 52 A CA 1.699 53.409 52.037 -0.546 0.000 0.616 52 A CB -1.206 17.642 19.000 -0.252 0.000 0.823 52 A HN 0.510 nan 8.150 nan 0.000 0.442 53 L N -0.726 120.324 121.223 -0.288 0.000 2.046 53 L HA -0.203 4.137 4.340 0.000 0.000 0.208 53 L C 3.111 179.830 176.870 -0.253 0.000 1.077 53 L CA 1.141 55.848 54.840 -0.222 0.000 0.747 53 L CB -0.549 41.412 42.059 -0.163 0.000 0.896 53 L HN 0.442 nan 8.230 nan 0.000 0.432 54 A N 0.109 122.740 122.820 -0.315 0.000 1.902 54 A HA -0.210 4.110 4.320 0.000 0.000 0.217 54 A C 2.528 179.869 177.584 -0.404 0.000 1.181 54 A CA 1.994 53.849 52.037 -0.304 0.000 0.623 54 A CB -0.689 18.140 19.000 -0.285 0.000 0.818 54 A HN 0.528 nan 8.150 nan 0.000 0.443 55 S N 0.243 115.509 115.700 -0.723 0.000 2.383 55 S HA -0.127 4.343 4.470 0.000 0.000 0.227 55 S C 1.522 175.982 174.600 -0.233 0.000 1.026 55 S CA 1.161 59.029 58.200 -0.553 0.000 0.981 55 S CB -0.635 62.123 63.200 -0.737 0.000 0.818 55 S HN 0.580 nan 8.310 nan 0.000 0.472 56 N N 1.879 120.431 118.700 -0.246 0.000 2.550 56 N HA -0.024 4.717 4.740 0.000 0.000 0.186 56 N C 1.508 176.959 175.510 -0.098 0.000 1.110 56 N CA 1.399 54.362 53.050 -0.146 0.000 0.912 56 N CB -0.339 38.062 38.487 -0.143 0.000 0.968 56 N HN 0.835 nan 8.380 nan 0.000 0.448 57 T N -1.983 112.513 114.554 -0.097 0.000 3.085 57 T HA 0.108 4.458 4.350 0.000 0.000 0.263 57 T C 1.509 176.191 174.700 -0.030 0.000 1.127 57 T CA 0.378 62.441 62.100 -0.062 0.000 1.103 57 T CB 0.194 69.026 68.868 -0.059 0.000 0.921 57 T HN -0.047 nan 8.240 nan 0.000 0.510 58 R N 1.166 121.655 120.500 -0.019 0.000 2.334 58 R HA 0.493 4.833 4.340 0.000 0.000 0.212 58 R C 1.258 177.550 176.300 -0.013 0.000 0.897 58 R CA 0.539 56.640 56.100 0.001 0.000 1.056 58 R CB 0.180 30.503 30.300 0.040 0.000 1.046 58 R HN 0.617 nan 8.270 nan 0.000 0.513 59 G N 1.673 110.458 108.800 -0.026 0.000 2.357 59 G HA2 -0.098 3.862 3.960 0.000 0.000 0.643 59 G HA3 -0.098 3.862 3.960 0.000 0.000 0.643 59 G C -2.974 171.910 174.900 -0.028 0.000 1.358 59 G CA -1.222 43.864 45.100 -0.024 0.000 0.986 59 G HN -0.142 nan 8.290 nan 0.000 0.620 60 P HA 0.433 nan 4.420 nan 0.000 0.262 60 P C -0.104 177.200 177.300 0.007 0.000 1.182 60 P CA 1.040 64.135 63.100 -0.008 0.000 0.761 60 P CB 1.202 32.908 31.700 0.009 0.000 0.795 61 A N 3.143 125.960 122.820 -0.004 0.000 2.574 61 A HA 0.580 4.900 4.320 0.000 0.000 0.297 61 A C -1.289 176.313 177.584 0.029 0.000 1.062 61 A CA -0.724 51.329 52.037 0.026 0.000 0.686 61 A CB 2.015 21.000 19.000 -0.025 0.000 1.285 61 A HN 0.423 nan 8.150 nan 0.000 0.403 62 V N 1.507 121.490 119.914 0.115 0.000 2.628 62 V HA 0.800 4.920 4.120 0.000 0.000 0.306 62 V C 0.475 176.663 176.094 0.156 0.000 1.045 62 V CA -0.028 62.334 62.300 0.104 0.000 0.905 62 V CB 1.456 33.338 31.823 0.099 0.000 0.997 62 V HN 1.971 nan 8.190 nan 0.000 0.436 63 A N 5.842 128.765 122.820 0.171 0.000 2.440 63 A HA 0.562 4.882 4.320 0.000 0.000 0.251 63 A C 0.387 178.115 177.584 0.241 0.000 1.089 63 A CA -0.019 52.206 52.037 0.314 0.000 0.779 63 A CB 0.384 19.652 19.000 0.447 0.000 1.022 63 A HN 1.015 nan 8.150 nan 0.000 0.492 64 L N 1.365 122.738 121.223 0.250 0.000 2.670 64 L HA 0.271 4.611 4.340 0.000 0.000 0.177 64 L C 1.083 178.023 176.870 0.117 0.000 1.181 64 L CA 0.551 55.488 54.840 0.163 0.000 0.856 64 L CB -0.080 42.081 42.059 0.170 0.000 1.205 64 L HN 0.643 nan 8.230 nan 0.000 0.506 65 S N -0.988 114.770 115.700 0.097 0.000 2.538 65 S HA 0.618 5.088 4.470 0.000 0.000 0.288 65 S C -1.159 173.390 174.600 -0.086 0.000 1.108 65 S CA -0.625 57.585 58.200 0.016 0.000 0.971 65 S CB 1.328 64.528 63.200 0.000 0.000 1.041 65 S HN 0.243 nan 8.310 nan 0.000 0.483 66 C N 3.471 122.681 119.300 -0.151 0.000 2.797 66 C HA 0.741 5.201 4.460 0.000 0.000 0.306 66 C C -0.357 174.423 174.990 -0.350 0.000 1.207 66 C CA -0.924 57.840 59.018 -0.423 0.000 1.507 66 C CB 1.644 29.158 27.740 -0.378 0.000 2.028 66 C HN 0.991 nan 8.230 nan 0.000 0.475 67 R N 1.946 122.116 120.500 -0.550 0.000 2.686 67 R HA 0.803 5.143 4.340 0.000 0.000 0.286 67 R C -1.466 174.601 176.300 -0.387 0.000 0.969 67 R CA -0.551 55.349 56.100 -0.334 0.000 0.898 67 R CB 1.576 31.731 30.300 -0.242 0.000 1.183 67 R HN 0.764 nan 8.270 nan 0.000 0.456 68 M N 3.453 122.927 119.600 -0.210 0.000 2.142 68 M HA 0.371 4.851 4.480 0.000 0.000 0.299 68 M C -1.908 174.131 176.300 -0.435 0.000 0.960 68 M CA -0.260 54.877 55.300 -0.272 0.000 0.920 68 M CB 1.824 34.360 32.600 -0.107 0.000 1.541 68 M HN 0.465 nan 8.290 nan 0.000 0.429 69 D N 4.640 124.734 120.400 -0.509 0.000 2.303 69 D HA 0.263 4.903 4.640 0.000 0.000 0.236 69 D C -1.425 174.329 176.300 -0.911 0.000 1.068 69 D CA 0.154 53.853 54.000 -0.501 0.000 0.830 69 D CB 0.948 41.597 40.800 -0.250 0.000 1.109 69 D HN 0.522 nan 8.370 nan 0.000 0.496 70 Y N 1.661 121.741 120.300 -0.368 0.000 2.326 70 Y HA 0.187 4.738 4.550 0.000 0.000 0.337 70 Y C 0.718 176.510 175.900 -0.180 0.000 1.023 70 Y CA -0.666 57.239 58.100 -0.325 0.000 1.143 70 Y CB 0.656 39.058 38.460 -0.095 0.000 1.183 70 Y HN 0.297 nan 8.280 nan 0.000 0.485 71 F N 0.294 120.345 119.950 0.167 0.000 2.557 71 F HA 0.365 4.892 4.527 0.000 0.000 0.278 71 F C 0.383 176.238 175.800 0.091 0.000 1.051 71 F CA -0.556 57.506 58.000 0.102 0.000 1.357 71 F CB 0.159 39.197 39.000 0.064 0.000 1.104 71 F HN 0.164 nan 8.300 nan 0.000 0.654 72 R N 0.830 121.491 120.500 0.268 0.000 2.628 72 R HA 0.440 4.781 4.340 0.000 0.000 0.288 72 R C -2.744 173.637 176.300 0.135 0.000 0.980 72 R CA -1.809 54.395 56.100 0.174 0.000 0.891 72 R CB 1.797 32.191 30.300 0.157 0.000 1.188 72 R HN -0.158 nan 8.270 nan 0.000 0.450 73 P HA 0.343 nan 4.420 nan 0.000 0.279 73 P C -0.947 176.400 177.300 0.079 0.000 1.252 73 P CA -0.403 62.741 63.100 0.072 0.000 0.811 73 P CB 1.266 32.987 31.700 0.036 0.000 1.035 74 L N 0.062 121.334 121.223 0.082 0.000 2.371 74 L HA 0.694 5.034 4.340 0.000 0.000 0.262 74 L C 0.662 177.571 176.870 0.065 0.000 1.006 74 L CA -0.811 54.078 54.840 0.081 0.000 0.818 74 L CB 2.370 44.495 42.059 0.109 0.000 1.354 74 L HN 0.501 nan 8.230 nan 0.000 0.415 75 G N 0.126 108.956 108.800 0.050 0.000 2.597 75 G HA2 0.682 4.642 3.960 0.000 0.000 0.317 75 G HA3 0.682 4.642 3.960 0.000 0.000 0.317 75 G C -0.650 174.263 174.900 0.023 0.000 1.230 75 G CA -0.526 44.593 45.100 0.033 0.000 0.996 75 G HN 0.747 nan 8.290 nan 0.000 0.490 76 A N -1.326 121.495 122.820 0.001 0.000 2.531 76 A HA 0.513 4.833 4.320 0.000 0.000 0.236 76 A C 1.549 179.131 177.584 -0.004 0.000 1.062 76 A CA 1.424 53.449 52.037 -0.020 0.000 0.760 76 A CB -0.274 18.700 19.000 -0.043 0.000 0.995 76 A HN 2.577 nan 8.150 nan 0.000 0.501 77 G N 0.492 109.291 108.800 -0.001 0.000 2.232 77 G HA2 0.164 4.124 3.960 0.000 0.000 0.226 77 G HA3 0.164 4.124 3.960 0.000 0.000 0.226 77 G C 0.611 175.530 174.900 0.032 0.000 0.996 77 G CA 0.323 45.430 45.100 0.012 0.000 0.626 77 G HN 2.246 nan 8.290 nan 0.000 0.509 78 A N 1.078 123.925 122.820 0.046 0.000 2.492 78 A HA 0.628 4.948 4.320 0.000 0.000 0.254 78 A C 0.764 178.397 177.584 0.082 0.000 1.091 78 A CA 0.223 52.298 52.037 0.064 0.000 0.768 78 A CB 0.112 19.159 19.000 0.078 0.000 1.028 78 A HN 0.479 nan 8.150 nan 0.000 0.498 79 R N 1.184 121.725 120.500 0.069 0.000 2.308 79 R HA 0.464 4.804 4.340 0.000 0.000 0.305 79 R C -0.350 175.994 176.300 0.074 0.000 1.053 79 R CA -0.268 55.874 56.100 0.071 0.000 0.957 79 R CB 1.225 31.555 30.300 0.050 0.000 1.022 79 R HN 0.679 nan 8.270 nan 0.000 0.461 80 V N -0.802 119.162 119.914 0.082 0.000 2.962 80 V HA 0.610 4.730 4.120 0.000 0.000 0.313 80 V C -0.590 175.520 176.094 0.026 0.000 1.099 80 V CA -0.923 61.415 62.300 0.063 0.000 0.971 80 V CB 2.364 34.240 31.823 0.089 0.000 1.028 80 V HN 0.734 nan 8.190 nan 0.000 0.430 81 E N 1.465 121.670 120.200 0.009 0.000 2.317 81 E HA 0.802 5.152 4.350 0.000 0.000 0.270 81 E C -0.968 175.613 176.600 -0.032 0.000 0.885 81 E CA -0.943 55.450 56.400 -0.012 0.000 0.760 81 E CB 2.386 32.088 29.700 0.002 0.000 1.227 81 E HN 1.213 nan 8.360 nan 0.000 0.434 82 A N 2.920 125.704 122.820 -0.060 0.000 2.335 82 A HA 0.547 4.868 4.320 0.000 0.000 0.304 82 A C -0.761 176.789 177.584 -0.057 0.000 1.118 82 A CA -0.572 51.414 52.037 -0.085 0.000 0.757 82 A CB 0.857 19.758 19.000 -0.165 0.000 1.188 82 A HN 0.562 nan 8.150 nan 0.000 0.460 83 R N 2.711 123.196 120.500 -0.025 0.000 2.288 83 R HA 0.616 4.956 4.340 0.000 0.000 0.326 83 R C -0.343 175.974 176.300 0.028 0.000 0.959 83 R CA -0.226 55.879 56.100 0.008 0.000 0.834 83 R CB 1.068 31.386 30.300 0.029 0.000 1.157 83 R HN 0.839 nan 8.270 nan 0.000 0.470 84 A N 4.256 127.095 122.820 0.033 0.000 2.320 84 A HA 0.482 4.802 4.320 0.000 0.000 0.287 84 A C -0.344 177.339 177.584 0.166 0.000 1.181 84 A CA -0.561 51.535 52.037 0.097 0.000 0.831 84 A CB 0.843 19.872 19.000 0.047 0.000 1.102 84 A HN 0.603 nan 8.150 nan 0.000 0.513 85 V N 0.679 120.725 119.914 0.221 0.000 2.656 85 V HA 0.583 4.703 4.120 0.000 0.000 0.307 85 V C -0.293 175.921 176.094 0.200 0.000 1.051 85 V CA -0.832 61.581 62.300 0.188 0.000 0.893 85 V CB 1.503 33.389 31.823 0.105 0.000 0.999 85 V HN 0.929 nan 8.190 nan 0.000 0.426 86 E N 2.277 122.537 120.200 0.100 0.000 2.257 86 E HA 0.364 4.714 4.350 0.000 0.000 0.278 86 E C 0.678 177.162 176.600 -0.194 0.000 1.049 86 E CA 0.067 56.308 56.400 -0.265 0.000 0.876 86 E CB 1.734 31.306 29.700 -0.214 0.000 1.035 86 E HN 0.925 nan 8.360 nan 0.000 0.419 87 V N 1.250 121.018 119.914 -0.245 0.000 3.523 87 V HA 0.325 4.445 4.120 0.000 0.000 0.255 87 V C 0.229 176.243 176.094 -0.133 0.000 1.226 87 V CA 0.060 62.285 62.300 -0.126 0.000 1.092 87 V CB 0.043 31.826 31.823 -0.067 0.000 0.817 87 V HN 0.554 nan 8.190 nan 0.000 0.458 88 N N -0.152 118.427 118.700 -0.202 0.000 2.431 88 N HA 0.572 5.312 4.740 0.000 0.000 0.275 88 N C -1.880 173.524 175.510 -0.176 0.000 1.091 88 N CA -0.415 52.549 53.050 -0.144 0.000 0.922 88 N CB 2.289 40.721 38.487 -0.091 0.000 1.666 88 N HN 0.256 nan 8.380 nan 0.000 0.484 89 L N 2.886 124.039 121.223 -0.116 0.000 2.404 89 L HA 0.754 5.095 4.340 0.000 0.000 0.272 89 L C -0.764 176.070 176.870 -0.060 0.000 0.980 89 L CA -0.190 54.596 54.840 -0.091 0.000 0.836 89 L CB 1.236 43.249 42.059 -0.077 0.000 1.238 89 L HN 0.730 nan 8.230 nan 0.000 0.408 90 S N 3.914 119.580 115.700 -0.056 0.000 2.806 90 S HA 0.581 5.051 4.470 0.000 0.000 0.315 90 S C 0.951 175.511 174.600 -0.067 0.000 1.127 90 S CA -0.547 57.620 58.200 -0.055 0.000 0.918 90 S CB 1.528 64.696 63.200 -0.053 0.000 1.240 90 S HN 0.728 nan 8.310 nan 0.000 0.552 91 R N -0.183 120.275 120.500 -0.071 0.000 2.075 91 R HA 0.098 4.438 4.340 0.000 0.000 0.232 91 R C 1.242 177.456 176.300 -0.143 0.000 1.126 91 R CA 1.047 57.097 56.100 -0.083 0.000 0.963 91 R CB -0.041 30.220 30.300 -0.065 0.000 0.858 91 R HN 0.508 nan 8.270 nan 0.000 0.435 92 R N -0.411 119.975 120.500 -0.191 0.000 2.437 92 R HA 0.139 4.479 4.340 0.000 0.000 0.257 92 R C 0.148 176.192 176.300 -0.426 0.000 0.927 92 R CA 0.480 56.347 56.100 -0.388 0.000 1.078 92 R CB 1.143 31.201 30.300 -0.403 0.000 1.161 92 R HN 0.304 nan 8.270 nan 0.000 0.529 93 T N -2.719 111.718 114.554 -0.195 0.000 2.864 93 T HA 0.859 5.209 4.350 0.000 0.000 0.299 93 T C -1.160 173.527 174.700 -0.022 0.000 1.166 93 T CA -0.779 61.267 62.100 -0.089 0.000 1.007 93 T CB 2.711 71.564 68.868 -0.024 0.000 1.219 93 T HN 0.056 nan 8.240 nan 0.000 0.506 94 A N 0.848 123.703 122.820 0.059 0.000 2.566 94 A HA 0.764 5.084 4.320 0.000 0.000 0.297 94 A C -0.587 177.080 177.584 0.138 0.000 1.059 94 A CA -0.845 51.227 52.037 0.057 0.000 0.691 94 A CB 1.622 20.712 19.000 0.151 0.000 1.282 94 A HN 0.972 nan 8.150 nan 0.000 0.401 95 T N 1.477 115.989 114.554 -0.069 0.000 2.876 95 T HA 0.713 5.063 4.350 0.000 0.000 0.289 95 T C -1.521 173.071 174.700 -0.181 0.000 1.014 95 T CA -0.035 62.092 62.100 0.046 0.000 0.986 95 T CB 0.758 69.630 68.868 0.007 0.000 1.021 95 T HN 0.424 nan 8.240 nan 0.000 0.458 96 Y N 0.787 121.214 120.300 0.211 0.000 2.512 96 Y HA 0.619 5.169 4.550 0.000 0.000 0.348 96 Y C 0.214 176.216 175.900 0.170 0.000 0.990 96 Y CA -1.332 56.896 58.100 0.213 0.000 1.033 96 Y CB 1.693 40.362 38.460 0.349 0.000 1.259 96 Y HN 0.474 nan 8.280 nan 0.000 0.461 97 R N 1.631 122.290 120.500 0.265 0.000 2.346 97 R HA 0.812 5.153 4.340 0.000 0.000 0.311 97 R C -2.088 174.342 176.300 0.217 0.000 0.983 97 R CA -0.550 55.666 56.100 0.193 0.000 0.880 97 R CB 1.007 31.373 30.300 0.111 0.000 1.100 97 R HN 0.573 nan 8.270 nan 0.000 0.453 98 V N 4.284 124.332 119.914 0.223 0.000 2.443 98 V HA 0.266 4.386 4.120 0.000 0.000 0.293 98 V C -0.640 175.492 176.094 0.063 0.000 1.021 98 V CA -0.770 61.590 62.300 0.101 0.000 0.848 98 V CB 1.580 33.351 31.823 -0.087 0.000 0.998 98 V HN 0.852 nan 8.190 nan 0.000 0.424 99 E N 3.100 123.325 120.200 0.041 0.000 2.174 99 E HA 0.498 4.848 4.350 0.000 0.000 0.282 99 E C -0.969 175.633 176.600 0.004 0.000 0.992 99 E CA -0.483 55.941 56.400 0.041 0.000 0.803 99 E CB 2.206 31.942 29.700 0.060 0.000 1.090 99 E HN 0.475 nan 8.360 nan 0.000 0.396 100 V N 4.584 124.497 119.914 -0.002 0.000 2.350 100 V HA 0.248 4.368 4.120 0.000 0.000 0.276 100 V C -0.179 175.934 176.094 0.031 0.000 1.028 100 V CA -0.574 61.718 62.300 -0.014 0.000 0.860 100 V CB 1.150 32.951 31.823 -0.037 0.000 0.990 100 V HN 0.390 nan 8.190 nan 0.000 0.453 101 V N 3.805 123.738 119.914 0.032 0.000 2.680 101 V HA 0.744 4.864 4.120 0.000 0.000 0.309 101 V C -0.160 175.963 176.094 0.050 0.000 1.052 101 V CA -0.339 61.991 62.300 0.050 0.000 0.908 101 V CB 2.270 34.118 31.823 0.043 0.000 1.001 101 V HN 0.827 nan 8.190 nan 0.000 0.431 102 S N 2.218 117.954 115.700 0.060 0.000 2.614 102 S HA 0.505 4.976 4.470 0.000 0.000 0.275 102 S C -0.205 174.426 174.600 0.052 0.000 1.161 102 S CA -0.323 57.912 58.200 0.058 0.000 0.969 102 S CB 1.031 64.274 63.200 0.072 0.000 1.059 102 S HN 0.897 nan 8.310 nan 0.000 0.482 103 E N 2.553 122.779 120.200 0.043 0.000 2.791 103 E HA -0.225 4.125 4.350 0.000 0.000 0.271 103 E C 0.811 177.432 176.600 0.035 0.000 1.044 103 E CA 1.111 57.533 56.400 0.036 0.000 0.814 103 E CB -1.448 28.275 29.700 0.039 0.000 1.400 103 E HN 1.629 nan 8.360 nan 0.000 0.423 104 G N -0.760 108.061 108.800 0.035 0.000 2.179 104 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 104 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 104 G C 0.087 175.012 174.900 0.041 0.000 0.977 104 G CA 0.691 45.811 45.100 0.033 0.000 0.641 104 G HN 0.088 nan 8.290 nan 0.000 0.533 105 K N -0.009 120.422 120.400 0.052 0.000 2.159 105 K HA 0.575 4.895 4.320 0.000 0.000 0.266 105 K C -0.107 176.549 176.600 0.093 0.000 0.975 105 K CA -1.252 55.075 56.287 0.066 0.000 0.865 105 K CB 1.981 34.521 32.500 0.068 0.000 1.087 105 K HN 0.227 nan 8.250 nan 0.000 0.446 106 L N 4.569 125.863 121.223 0.117 0.000 2.433 106 L HA 0.017 4.357 4.340 0.000 0.000 0.284 106 L C 0.808 177.838 176.870 0.267 0.000 1.120 106 L CA 0.424 55.373 54.840 0.182 0.000 0.879 106 L CB 0.118 42.303 42.059 0.211 0.000 1.232 106 L HN 0.475 nan 8.230 nan 0.000 0.454 107 V N 4.645 124.666 119.914 0.178 0.000 2.407 107 V HA 0.214 4.334 4.120 0.000 0.000 0.245 107 V C 1.042 177.168 176.094 0.053 0.000 1.041 107 V CA 1.247 63.641 62.300 0.156 0.000 1.040 107 V CB -0.731 31.159 31.823 0.112 0.000 0.671 107 V HN 0.901 nan 8.190 nan 0.000 0.455 108 A N -0.639 122.133 122.820 -0.081 0.000 2.612 108 A HA 0.727 5.047 4.320 0.000 0.000 0.293 108 A C -1.939 175.457 177.584 -0.314 0.000 1.075 108 A CA -0.426 51.336 52.037 -0.457 0.000 0.680 108 A CB 1.743 20.533 19.000 -0.350 0.000 1.279 108 A HN 0.114 nan 8.150 nan 0.000 0.411 109 L N 1.184 122.129 121.223 -0.464 0.000 2.356 109 L HA 0.859 5.200 4.340 0.000 0.000 0.277 109 L C -1.437 175.372 176.870 -0.101 0.000 0.996 109 L CA -0.546 54.225 54.840 -0.114 0.000 0.822 109 L CB 1.184 43.295 42.059 0.088 0.000 1.256 109 L HN 0.713 nan 8.230 nan 0.000 0.413 110 F N 3.737 123.578 119.950 -0.182 0.000 2.495 110 F HA 0.804 5.332 4.527 0.001 0.000 0.327 110 F C -0.655 175.052 175.800 -0.155 0.000 1.103 110 F CA -0.129 57.747 58.000 -0.206 0.000 0.949 110 F CB 2.021 40.863 39.000 -0.263 0.000 1.142 110 F HN 0.532 nan 8.300 nan 0.000 0.457 111 T N 4.052 118.247 114.554 -0.599 0.000 2.881 111 T HA 0.749 5.100 4.350 0.000 0.000 0.290 111 T C -0.474 173.750 174.700 -0.793 0.000 1.000 111 T CA -0.774 61.090 62.100 -0.394 0.000 0.978 111 T CB 1.422 70.152 68.868 -0.230 0.000 0.997 111 T HN 0.963 nan 8.240 nan 0.000 0.443 112 G N 1.126 109.659 108.800 -0.445 0.000 2.706 112 G HA2 0.635 4.596 3.960 0.000 0.000 0.297 112 G HA3 0.635 4.596 3.960 0.000 0.000 0.297 112 G C -1.187 173.747 174.900 0.057 0.000 1.403 112 G CA -0.596 44.165 45.100 -0.566 0.000 0.954 112 G HN 0.625 nan 8.290 nan 0.000 0.500 113 T N 0.537 115.188 114.554 0.162 0.000 2.848 113 T HA 0.651 5.002 4.350 0.000 0.000 0.285 113 T C 0.216 175.174 174.700 0.431 0.000 0.995 113 T CA -0.447 61.843 62.100 0.318 0.000 0.970 113 T CB 1.551 70.511 68.868 0.153 0.000 0.976 113 T HN 1.108 nan 8.240 nan 0.000 0.441 114 V N 0.706 120.867 119.914 0.411 0.000 3.096 114 V HA 0.855 4.975 4.120 0.000 0.000 0.319 114 V C -0.952 175.287 176.094 0.243 0.000 1.103 114 V CA -1.252 61.233 62.300 0.309 0.000 1.016 114 V CB 1.690 33.609 31.823 0.160 0.000 1.090 114 V HN 0.746 nan 8.190 nan 0.000 0.449 115 F N 2.155 122.160 119.950 0.092 0.000 2.411 115 F HA 0.666 5.193 4.527 0.000 0.000 0.352 115 F C 0.481 176.306 175.800 0.042 0.000 1.123 115 F CA -0.822 57.216 58.000 0.062 0.000 1.044 115 F CB 1.257 40.287 39.000 0.050 0.000 1.135 115 F HN 0.548 nan 8.300 nan 0.000 0.461 116 R N 7.258 127.528 120.500 -0.383 0.000 2.234 116 R HA 0.412 4.753 4.340 0.000 0.000 0.324 116 R C -0.486 175.704 176.300 -0.183 0.000 1.054 116 R CA -0.489 55.491 56.100 -0.200 0.000 0.912 116 R CB 0.766 30.955 30.300 -0.186 0.000 1.030 116 R HN 0.689 nan 8.270 nan 0.000 0.455 117 L N 0.000 121.271 121.223 0.080 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.941 54.840 0.169 0.000 0.813 117 L CB 0.000 42.161 42.059 0.169 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502