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 1sko_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSADDLKRFL YKKLPSVEGL HAIVVSDRDG VPVIKVANDN APEHALRPGF DATA SEQUENCE LSTFALATDQ GSKLGLSKNK SIICYYNTYQ VVQFNRLPLV VSFIASSSAN DATA SEQUENCE TGLIVSLEKE LAPLFEELR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.018 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N 1.160 116.868 115.700 0.013 0.000 2.436 2 S HA 0.313 4.783 4.470 -0.000 0.000 0.228 2 S C 2.550 177.162 174.600 0.020 0.000 1.014 2 S CA 1.761 59.967 58.200 0.009 0.000 0.950 2 S CB -0.282 62.920 63.200 0.003 0.000 0.784 2 S HN 1.160 nan 8.310 nan 0.000 0.504 3 A N 1.349 124.185 122.820 0.026 0.000 1.873 3 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 3 A C 1.853 179.468 177.584 0.052 0.000 1.186 3 A CA 1.877 53.936 52.037 0.038 0.000 0.616 3 A CB -1.221 17.799 19.000 0.032 0.000 0.823 3 A HN 0.596 nan 8.150 nan 0.000 0.442 4 D N -0.758 119.670 120.400 0.047 0.000 2.144 4 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 4 D C 1.480 177.827 176.300 0.077 0.000 0.984 4 D CA 1.558 55.594 54.000 0.059 0.000 0.834 4 D CB -0.110 40.716 40.800 0.044 0.000 0.955 4 D HN 0.530 nan 8.370 nan 0.000 0.465 5 D N -0.788 119.651 120.400 0.066 0.000 2.162 5 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 5 D C 1.955 178.329 176.300 0.125 0.000 0.967 5 D CA 0.165 54.215 54.000 0.084 0.000 0.840 5 D CB 0.134 40.965 40.800 0.051 0.000 0.972 5 D HN 0.067 nan 8.370 nan 0.000 0.482 6 L N 0.659 121.937 121.223 0.092 0.000 1.989 6 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 6 L C 2.124 179.107 176.870 0.189 0.000 1.071 6 L CA 1.528 56.441 54.840 0.122 0.000 0.749 6 L CB -0.256 41.850 42.059 0.079 0.000 0.890 6 L HN 0.074 nan 8.230 nan 0.000 0.431 7 K N -0.346 120.141 120.400 0.145 0.000 2.000 7 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 7 K C 2.059 178.797 176.600 0.230 0.000 1.053 7 K CA 2.165 58.543 56.287 0.152 0.000 0.946 7 K CB -0.228 32.359 32.500 0.145 0.000 0.723 7 K HN 0.397 nan 8.250 nan 0.000 0.446 8 R N -0.483 120.157 120.500 0.233 0.000 2.120 8 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 8 R C 2.298 178.737 176.300 0.232 0.000 1.123 8 R CA 1.387 57.632 56.100 0.242 0.000 0.975 8 R CB -0.393 30.000 30.300 0.155 0.000 0.866 8 R HN 0.229 nan 8.270 nan 0.000 0.446 9 F N 1.677 121.678 119.950 0.084 0.000 2.113 9 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 9 F C 1.882 177.714 175.800 0.052 0.000 1.103 9 F CA 1.312 59.344 58.000 0.053 0.000 1.248 9 F CB -0.192 38.818 39.000 0.018 0.000 0.999 9 F HN -0.143 nan 8.300 nan 0.000 0.475 10 L N -1.038 120.260 121.223 0.125 0.000 2.079 10 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 10 L C 2.344 179.139 176.870 -0.125 0.000 1.081 10 L CA 1.535 56.360 54.840 -0.026 0.000 0.752 10 L CB -1.178 40.913 42.059 0.052 0.000 0.896 10 L HN 0.177 nan 8.230 nan 0.000 0.433 11 Y N 0.804 121.080 120.300 -0.040 0.000 2.114 11 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 11 Y C 2.599 178.447 175.900 -0.085 0.000 1.165 11 Y CA 1.556 59.630 58.100 -0.044 0.000 1.148 11 Y CB -0.129 38.318 38.460 -0.021 0.000 0.972 11 Y HN 0.095 nan 8.280 nan 0.000 0.504 12 K N -0.285 120.123 120.400 0.013 0.000 2.365 12 K HA -0.110 4.210 4.320 -0.000 0.000 0.199 12 K C 1.748 178.247 176.600 -0.169 0.000 1.045 12 K CA 0.699 56.937 56.287 -0.083 0.000 0.962 12 K CB -0.010 32.407 32.500 -0.138 0.000 0.759 12 K HN 0.171 nan 8.250 nan 0.000 0.469 13 K N 1.035 121.287 120.400 -0.247 0.000 2.305 13 K HA 0.072 4.392 4.320 -0.000 0.000 0.199 13 K C 2.006 178.567 176.600 -0.065 0.000 1.047 13 K CA 0.357 56.520 56.287 -0.207 0.000 0.976 13 K CB 0.022 32.356 32.500 -0.277 0.000 0.765 13 K HN 0.147 nan 8.250 nan 0.000 0.474 14 L N 0.923 122.129 121.223 -0.028 0.000 2.021 14 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 14 L C -0.733 176.156 176.870 0.030 0.000 1.074 14 L CA 1.621 56.474 54.840 0.022 0.000 0.760 14 L CB -1.790 40.294 42.059 0.042 0.000 0.889 14 L HN 0.055 nan 8.230 nan 0.000 0.433 15 P HA -0.115 nan 4.420 nan 0.000 0.228 15 P C 1.609 178.915 177.300 0.010 0.000 1.151 15 P CA 1.255 64.368 63.100 0.022 0.000 0.770 15 P CB -0.089 31.621 31.700 0.016 0.000 0.786 16 S N -2.033 113.665 115.700 -0.002 0.000 2.515 16 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 16 S C 0.672 175.274 174.600 0.004 0.000 0.987 16 S CA 0.219 58.416 58.200 -0.005 0.000 0.936 16 S CB -0.682 62.507 63.200 -0.019 0.000 0.766 16 S HN -0.092 nan 8.310 nan 0.000 0.528 17 V N 1.910 121.832 119.914 0.013 0.000 2.525 17 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 17 V C -0.477 175.625 176.094 0.013 0.000 1.034 17 V CA -0.885 61.422 62.300 0.011 0.000 0.863 17 V CB 1.627 33.456 31.823 0.011 0.000 0.999 17 V HN 0.286 nan 8.190 nan 0.000 0.423 18 E N 3.343 123.550 120.200 0.012 0.000 2.351 18 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 18 E C 1.151 177.754 176.600 0.005 0.000 1.031 18 E CA 1.416 57.827 56.400 0.018 0.000 0.911 18 E CB 0.484 30.198 29.700 0.022 0.000 0.986 18 E HN 1.062 nan 8.360 nan 0.000 0.446 19 G N 3.472 112.275 108.800 0.004 0.000 2.175 19 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 19 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 19 G C -0.121 174.600 174.900 -0.298 0.000 0.982 19 G CA 0.084 45.145 45.100 -0.064 0.000 0.641 19 G HN 0.572 nan 8.290 nan 0.000 0.527 20 L N 1.696 122.833 121.223 -0.143 0.000 2.360 20 L HA 0.646 4.986 4.340 -0.000 0.000 0.276 20 L C 1.207 178.044 176.870 -0.054 0.000 1.121 20 L CA -0.065 54.702 54.840 -0.123 0.000 0.845 20 L CB 0.384 42.460 42.059 0.028 0.000 1.143 20 L HN 0.234 nan 8.230 nan 0.000 0.452 21 H N 4.403 123.509 119.070 0.060 0.000 2.695 21 H HA 0.589 5.145 4.556 -0.000 0.000 0.267 21 H C 0.092 175.409 175.328 -0.019 0.000 0.973 21 H CA 0.498 56.559 56.048 0.020 0.000 1.223 21 H CB 0.448 30.212 29.762 0.002 0.000 1.442 21 H HN 0.608 nan 8.280 nan 0.000 0.478 22 A N 0.676 123.541 122.820 0.076 0.000 2.610 22 A HA 0.639 4.958 4.320 -0.000 0.000 0.291 22 A C -1.555 175.952 177.584 -0.129 0.000 1.086 22 A CA -0.577 51.432 52.037 -0.047 0.000 0.677 22 A CB 1.229 20.195 19.000 -0.056 0.000 1.278 22 A HN 0.086 nan 8.150 nan 0.000 0.414 23 I N 0.962 121.385 120.570 -0.244 0.000 2.512 23 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 23 I C -1.136 174.775 176.117 -0.343 0.000 1.069 23 I CA -0.868 60.173 61.300 -0.431 0.000 1.056 23 I CB 2.165 39.894 38.000 -0.451 0.000 1.229 23 I HN 0.326 nan 8.210 nan 0.000 0.429 24 V N 6.702 126.400 119.914 -0.359 0.000 2.409 24 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 24 V C -0.107 175.786 176.094 -0.335 0.000 1.020 24 V CA -0.765 61.375 62.300 -0.266 0.000 0.848 24 V CB 2.068 33.794 31.823 -0.162 0.000 0.990 24 V HN 0.395 nan 8.190 nan 0.000 0.430 25 V N 4.856 124.588 119.914 -0.305 0.000 2.370 25 V HA 0.695 4.815 4.120 -0.000 0.000 0.279 25 V C 0.335 176.327 176.094 -0.170 0.000 1.029 25 V CA 0.026 62.134 62.300 -0.320 0.000 0.870 25 V CB 1.513 33.139 31.823 -0.328 0.000 0.984 25 V HN 1.075 nan 8.190 nan 0.000 0.451 26 S N 2.513 118.131 115.700 -0.136 0.000 2.697 26 S HA 0.703 5.173 4.470 -0.000 0.000 0.289 26 S C -0.806 173.772 174.600 -0.037 0.000 1.149 26 S CA -0.921 57.238 58.200 -0.068 0.000 0.850 26 S CB 2.105 65.275 63.200 -0.050 0.000 1.151 26 S HN 0.728 nan 8.310 nan 0.000 0.491 27 D N 0.248 120.642 120.400 -0.010 0.000 2.414 27 D HA 0.289 4.929 4.640 -0.000 0.000 0.259 27 D C 0.999 177.319 176.300 0.032 0.000 1.269 27 D CA -0.617 53.390 54.000 0.011 0.000 1.028 27 D CB 0.188 40.996 40.800 0.014 0.000 1.093 27 D HN 0.583 nan 8.370 nan 0.000 0.545 28 R N -0.926 119.603 120.500 0.049 0.000 2.193 28 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 28 R C 0.479 176.814 176.300 0.058 0.000 1.110 28 R CA 1.188 57.332 56.100 0.072 0.000 0.988 28 R CB -0.241 30.094 30.300 0.058 0.000 0.871 28 R HN 0.445 nan 8.270 nan 0.000 0.458 29 D N -0.560 119.864 120.400 0.039 0.000 2.325 29 D HA 0.102 4.742 4.640 -0.000 0.000 0.225 29 D C 1.027 177.348 176.300 0.035 0.000 1.096 29 D CA 0.725 54.745 54.000 0.034 0.000 0.844 29 D CB 0.660 41.475 40.800 0.025 0.000 0.925 29 D HN 0.385 nan 8.370 nan 0.000 0.513 30 G N 0.690 109.512 108.800 0.036 0.000 2.168 30 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 30 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 30 G C 0.490 175.401 174.900 0.019 0.000 0.977 30 G CA 0.192 45.311 45.100 0.032 0.000 0.659 30 G HN 0.322 nan 8.290 nan 0.000 0.533 31 V N 3.370 123.292 119.914 0.013 0.000 2.439 31 V HA 0.342 4.462 4.120 -0.000 0.000 0.271 31 V C -1.137 174.952 176.094 -0.007 0.000 1.040 31 V CA -0.962 61.342 62.300 0.006 0.000 1.002 31 V CB 1.141 32.969 31.823 0.009 0.000 1.000 31 V HN 0.269 nan 8.190 nan 0.000 0.477 32 P HA 0.156 nan 4.420 nan 0.000 0.276 32 P C 0.636 177.922 177.300 -0.023 0.000 1.243 32 P CA 0.086 63.169 63.100 -0.029 0.000 0.768 32 P CB 1.728 33.411 31.700 -0.029 0.000 0.856 33 V N 4.405 124.299 119.914 -0.033 0.000 2.331 33 V HA -0.020 4.099 4.120 -0.000 0.000 0.242 33 V C 1.340 177.424 176.094 -0.017 0.000 1.034 33 V CA 1.444 63.731 62.300 -0.021 0.000 1.027 33 V CB -0.452 31.357 31.823 -0.023 0.000 0.667 33 V HN 0.519 nan 8.190 nan 0.000 0.457 34 I N 0.010 120.557 120.570 -0.038 0.000 2.686 34 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 34 I C -0.867 175.207 176.117 -0.072 0.000 1.114 34 I CA -0.713 60.568 61.300 -0.031 0.000 1.038 34 I CB 1.912 39.914 38.000 0.003 0.000 1.238 34 I HN 0.061 nan 8.210 nan 0.000 0.420 35 K N 7.605 127.968 120.400 -0.062 0.000 2.541 35 K HA 0.716 5.036 4.320 -0.000 0.000 0.250 35 K C -2.034 174.494 176.600 -0.120 0.000 0.950 35 K CA -0.652 55.578 56.287 -0.095 0.000 0.805 35 K CB 1.860 34.321 32.500 -0.064 0.000 1.166 35 K HN 0.639 nan 8.250 nan 0.000 0.430 36 V N 0.179 119.956 119.914 -0.227 0.000 2.656 36 V HA 0.997 5.117 4.120 -0.000 0.000 0.307 36 V C -1.103 174.760 176.094 -0.385 0.000 1.051 36 V CA -0.599 61.428 62.300 -0.455 0.000 0.893 36 V CB 1.346 32.664 31.823 -0.841 0.000 0.999 36 V HN 0.891 nan 8.190 nan 0.000 0.426 37 A N 3.670 126.332 122.820 -0.262 0.000 2.540 37 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 37 A C -0.595 177.077 177.584 0.147 0.000 1.056 37 A CA -0.494 51.510 52.037 -0.056 0.000 0.700 37 A CB 1.508 20.485 19.000 -0.039 0.000 1.280 37 A HN 1.438 nan 8.150 nan 0.000 0.398 38 N N 0.507 119.289 118.700 0.137 0.000 2.418 38 N HA 0.313 5.053 4.740 -0.000 0.000 0.283 38 N C -0.249 175.281 175.510 0.033 0.000 1.267 38 N CA -0.451 52.690 53.050 0.152 0.000 0.975 38 N CB 0.363 38.938 38.487 0.146 0.000 1.167 38 N HN 0.363 nan 8.380 nan 0.000 0.581 39 D N -1.453 118.946 120.400 -0.001 0.000 2.352 39 D HA 0.023 4.663 4.640 -0.000 0.000 0.232 39 D C 0.109 176.333 176.300 -0.126 0.000 1.055 39 D CA 0.313 54.281 54.000 -0.053 0.000 0.891 39 D CB -0.308 40.468 40.800 -0.039 0.000 0.897 39 D HN 0.426 nan 8.370 nan 0.000 0.529 40 N N 0.407 118.985 118.700 -0.203 0.000 2.392 40 N HA 0.038 4.778 4.740 -0.000 0.000 0.177 40 N C 0.625 175.771 175.510 -0.607 0.000 1.066 40 N CA -0.002 52.786 53.050 -0.437 0.000 0.895 40 N CB 0.441 38.559 38.487 -0.615 0.000 0.988 40 N HN 0.016 nan 8.380 nan 0.000 0.457 41 A N 2.662 125.264 122.820 -0.363 0.000 2.520 41 A HA 0.294 4.614 4.320 -0.000 0.000 0.245 41 A C -2.128 175.283 177.584 -0.288 0.000 1.072 41 A CA -0.730 51.169 52.037 -0.230 0.000 0.761 41 A CB -0.258 18.681 19.000 -0.101 0.000 1.004 41 A HN -0.027 nan 8.150 nan 0.000 0.499 42 P HA 0.105 nan 4.420 nan 0.000 0.271 42 P C 0.669 177.671 177.300 -0.497 0.000 1.226 42 P CA -0.089 62.723 63.100 -0.479 0.000 0.765 42 P CB 0.819 32.014 31.700 -0.841 0.000 0.835 43 E N 3.869 123.891 120.200 -0.297 0.000 2.118 43 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 43 E C 1.495 177.928 176.600 -0.278 0.000 0.992 43 E CA 1.059 57.321 56.400 -0.229 0.000 0.804 43 E CB -0.304 29.322 29.700 -0.123 0.000 0.741 43 E HN 0.619 nan 8.360 nan 0.000 0.458 44 H N -0.422 118.456 119.070 -0.320 0.000 2.421 44 H HA 0.007 4.563 4.556 -0.000 0.000 0.298 44 H C 1.653 176.650 175.328 -0.552 0.000 1.087 44 H CA 1.269 57.106 56.048 -0.352 0.000 1.330 44 H CB -0.214 29.334 29.762 -0.356 0.000 1.388 44 H HN 0.272 nan 8.280 nan 0.000 0.526 45 A N 1.352 123.340 122.820 -1.386 0.000 2.206 45 A HA 0.147 4.467 4.320 -0.000 0.000 0.211 45 A C 2.366 179.694 177.584 -0.427 0.000 1.158 45 A CA 0.272 51.467 52.037 -1.403 0.000 0.761 45 A CB -0.433 17.784 19.000 -1.305 0.000 0.801 45 A HN 0.417 nan 8.150 nan 0.000 0.473 46 L N -1.148 119.900 121.223 -0.292 0.000 2.616 46 L HA 0.186 4.525 4.340 -0.000 0.000 0.229 46 L C 0.744 177.595 176.870 -0.032 0.000 1.110 46 L CA -0.221 54.550 54.840 -0.116 0.000 0.884 46 L CB -0.041 41.942 42.059 -0.127 0.000 1.115 46 L HN 0.198 nan 8.230 nan 0.000 0.481 47 R N 0.321 120.819 120.500 -0.002 0.000 2.528 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.271 47 R C -1.543 174.818 176.300 0.103 0.000 1.056 47 R CA -1.592 54.536 56.100 0.046 0.000 1.117 47 R CB 0.215 30.546 30.300 0.051 0.000 1.085 47 R HN -0.248 nan 8.270 nan 0.000 0.530 48 P HA -0.158 nan 4.420 nan 0.000 0.215 48 P C 1.123 178.479 177.300 0.093 0.000 1.153 48 P CA 1.414 64.556 63.100 0.070 0.000 0.853 48 P CB 0.114 31.841 31.700 0.044 0.000 0.788 49 G N -1.036 107.828 108.800 0.106 0.000 2.421 49 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 49 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 49 G C 1.426 176.408 174.900 0.137 0.000 1.171 49 G CA 0.376 45.539 45.100 0.105 0.000 0.775 49 G HN 0.173 nan 8.290 nan 0.000 0.543 50 F N 1.137 121.121 119.950 0.056 0.000 2.095 50 F HA -0.021 4.505 4.527 -0.000 0.000 0.298 50 F C 2.423 178.272 175.800 0.081 0.000 1.104 50 F CA 1.411 59.459 58.000 0.081 0.000 1.232 50 F CB -0.110 38.938 39.000 0.079 0.000 0.987 50 F HN 0.047 nan 8.300 nan 0.000 0.475 51 L N -0.419 120.888 121.223 0.140 0.000 2.240 51 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 51 L C 2.563 179.451 176.870 0.030 0.000 1.106 51 L CA 1.005 55.879 54.840 0.057 0.000 0.793 51 L CB -0.823 41.293 42.059 0.096 0.000 0.927 51 L HN 0.253 nan 8.230 nan 0.000 0.446 52 S N -1.457 114.266 115.700 0.038 0.000 2.474 52 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 52 S C 1.851 176.469 174.600 0.031 0.000 0.997 52 S CA 1.341 59.569 58.200 0.046 0.000 0.949 52 S CB -0.663 62.559 63.200 0.037 0.000 0.766 52 S HN 0.350 nan 8.310 nan 0.000 0.517 53 T N 1.795 116.338 114.554 -0.018 0.000 2.737 53 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 53 T C 1.104 175.805 174.700 0.001 0.000 1.040 53 T CA 1.575 63.652 62.100 -0.039 0.000 1.142 53 T CB -0.677 68.123 68.868 -0.113 0.000 0.861 53 T HN 0.547 nan 8.240 nan 0.000 0.456 54 F N 2.246 122.141 119.950 -0.093 0.000 2.120 54 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 54 F C 2.427 178.199 175.800 -0.046 0.000 1.095 54 F CA 1.013 58.971 58.000 -0.070 0.000 1.249 54 F CB -0.705 38.259 39.000 -0.060 0.000 0.995 54 F HN 0.165 nan 8.300 nan 0.000 0.480 55 A N 0.962 123.766 122.820 -0.027 0.000 1.917 55 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 55 A C 2.252 179.722 177.584 -0.190 0.000 1.182 55 A CA 2.156 54.126 52.037 -0.111 0.000 0.633 55 A CB -1.340 17.658 19.000 -0.002 0.000 0.819 55 A HN 0.576 nan 8.150 nan 0.000 0.448 56 L N -2.148 118.990 121.223 -0.142 0.000 2.072 56 L HA 0.039 4.378 4.340 -0.000 0.000 0.205 56 L C 2.772 179.533 176.870 -0.181 0.000 1.079 56 L CA 1.201 55.963 54.840 -0.129 0.000 0.752 56 L CB -1.082 40.927 42.059 -0.083 0.000 0.906 56 L HN 0.268 nan 8.230 nan 0.000 0.436 57 A N 0.172 122.853 122.820 -0.231 0.000 1.930 57 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 57 A C 2.447 179.825 177.584 -0.343 0.000 1.175 57 A CA 2.220 54.114 52.037 -0.240 0.000 0.627 57 A CB -0.986 17.896 19.000 -0.196 0.000 0.815 57 A HN 0.416 nan 8.150 nan 0.000 0.443 58 T N -0.663 113.527 114.554 -0.606 0.000 2.833 58 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 58 T C 1.663 176.191 174.700 -0.288 0.000 1.054 58 T CA 1.931 63.674 62.100 -0.595 0.000 1.135 58 T CB -0.431 67.806 68.868 -1.052 0.000 0.869 58 T HN 0.643 nan 8.240 nan 0.000 0.466 59 D N 0.000 120.261 120.400 -0.231 0.000 2.097 59 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 59 D C 2.340 178.576 176.300 -0.106 0.000 0.989 59 D CA 1.205 55.126 54.000 -0.132 0.000 0.827 59 D CB -0.073 40.664 40.800 -0.105 0.000 0.966 59 D HN 0.390 nan 8.370 nan 0.000 0.456 60 Q N -0.136 119.596 119.800 -0.113 0.000 2.084 60 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 60 Q C 2.417 178.370 176.000 -0.079 0.000 0.978 60 Q CA 1.444 57.196 55.803 -0.084 0.000 0.844 60 Q CB -0.584 28.106 28.738 -0.080 0.000 0.898 60 Q HN 0.441 nan 8.270 nan 0.000 0.426 61 G N 0.481 109.221 108.800 -0.100 0.000 2.471 61 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.219 61 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.219 61 G C 1.359 176.224 174.900 -0.058 0.000 1.125 61 G CA 0.677 45.730 45.100 -0.078 0.000 0.775 61 G HN 0.252 nan 8.290 nan 0.000 0.548 62 S N -0.235 115.426 115.700 -0.064 0.000 2.603 62 S HA 0.092 4.562 4.470 -0.000 0.000 0.220 62 S C 1.590 176.170 174.600 -0.032 0.000 0.967 62 S CA 0.358 58.533 58.200 -0.042 0.000 0.920 62 S CB 0.144 63.318 63.200 -0.042 0.000 0.773 62 S HN 0.410 nan 8.310 nan 0.000 0.529 63 K N 0.625 121.003 120.400 -0.036 0.000 2.440 63 K HA 0.342 4.662 4.320 -0.000 0.000 0.206 63 K C 0.625 177.210 176.600 -0.024 0.000 1.025 63 K CA -0.039 56.232 56.287 -0.028 0.000 1.135 63 K CB 0.248 32.729 32.500 -0.031 0.000 0.856 63 K HN 0.249 nan 8.250 nan 0.000 0.502 64 L N -0.363 120.846 121.223 -0.023 0.000 2.567 64 L HA 0.126 4.465 4.340 -0.000 0.000 0.225 64 L C 1.024 177.886 176.870 -0.014 0.000 1.119 64 L CA 0.357 55.185 54.840 -0.019 0.000 0.871 64 L CB 0.369 42.415 42.059 -0.020 0.000 1.036 64 L HN 0.474 nan 8.230 nan 0.000 0.459 65 G N 0.013 108.806 108.800 -0.012 0.000 2.141 65 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.231 65 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.231 65 G C 0.483 175.379 174.900 -0.005 0.000 0.984 65 G CA -0.049 45.046 45.100 -0.008 0.000 0.660 65 G HN 0.257 nan 8.290 nan 0.000 0.525 66 L N 0.445 121.664 121.223 -0.006 0.000 2.910 66 L HA 0.455 4.795 4.340 -0.000 0.000 0.252 66 L C 1.408 178.279 176.870 0.001 0.000 1.195 66 L CA 0.400 55.239 54.840 -0.002 0.000 1.003 66 L CB 0.122 42.180 42.059 -0.002 0.000 1.328 66 L HN 0.564 nan 8.230 nan 0.000 0.540 67 S N 0.420 116.120 115.700 -0.000 0.000 3.387 67 S HA -0.183 4.287 4.470 -0.000 0.000 0.633 67 S C 0.106 174.707 174.600 0.003 0.000 2.641 67 S CA 0.586 58.788 58.200 0.002 0.000 2.931 67 S CB -0.065 63.139 63.200 0.008 0.000 0.327 67 S HN 0.303 nan 8.310 nan 0.000 1.716 68 K N 2.509 122.915 120.400 0.010 0.000 2.350 68 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 68 K C 0.466 177.077 176.600 0.019 0.000 1.027 68 K CA -0.223 56.071 56.287 0.011 0.000 0.969 68 K CB -0.142 32.371 32.500 0.022 0.000 0.954 68 K HN 0.625 nan 8.250 nan 0.000 0.474 69 N N 2.655 121.359 118.700 0.005 0.000 2.475 69 N HA -0.024 4.716 4.740 -0.000 0.000 0.267 69 N C 0.123 175.678 175.510 0.076 0.000 1.169 69 N CA 0.235 53.294 53.050 0.016 0.000 0.947 69 N CB 0.596 39.057 38.487 -0.044 0.000 1.061 69 N HN 0.393 nan 8.380 nan 0.000 0.466 70 K N 1.114 121.578 120.400 0.106 0.000 2.287 70 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 70 K C 0.114 176.848 176.600 0.223 0.000 1.061 70 K CA 0.232 56.621 56.287 0.169 0.000 0.976 70 K CB 0.314 32.903 32.500 0.148 0.000 0.898 70 K HN 0.653 nan 8.250 nan 0.000 0.492 71 S N -0.073 115.707 115.700 0.135 0.000 2.565 71 S HA 0.574 5.043 4.470 -0.000 0.000 0.269 71 S C -1.183 173.445 174.600 0.047 0.000 1.153 71 S CA -1.051 57.150 58.200 0.002 0.000 0.835 71 S CB 1.403 64.375 63.200 -0.381 0.000 1.122 71 S HN 0.060 nan 8.310 nan 0.000 0.462 72 I N 1.478 122.084 120.570 0.060 0.000 2.499 72 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 72 I C -1.415 174.637 176.117 -0.109 0.000 1.048 72 I CA -0.760 60.562 61.300 0.036 0.000 1.062 72 I CB 1.839 39.947 38.000 0.181 0.000 1.238 72 I HN 0.601 nan 8.210 nan 0.000 0.426 73 I N 5.568 126.050 120.570 -0.147 0.000 2.378 73 I HA 0.376 4.545 4.170 -0.000 0.000 0.291 73 I C -0.652 175.291 176.117 -0.291 0.000 0.992 73 I CA -0.210 60.925 61.300 -0.275 0.000 1.154 73 I CB 1.463 39.277 38.000 -0.311 0.000 1.315 73 I HN 0.483 nan 8.210 nan 0.000 0.448 74 C N 5.814 124.911 119.300 -0.339 0.000 2.322 74 C HA 0.530 4.990 4.460 -0.000 0.000 0.324 74 C C -0.552 174.122 174.990 -0.526 0.000 1.284 74 C CA -0.805 57.991 59.018 -0.371 0.000 1.606 74 C CB 0.064 27.608 27.740 -0.326 0.000 2.251 74 C HN 0.513 nan 8.230 nan 0.000 0.502 75 Y N 2.184 122.263 120.300 -0.368 0.000 2.331 75 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 75 Y C 0.184 175.814 175.900 -0.450 0.000 0.992 75 Y CA -0.157 57.778 58.100 -0.275 0.000 1.121 75 Y CB 0.617 38.984 38.460 -0.155 0.000 1.184 75 Y HN 0.650 nan 8.280 nan 0.000 0.469 76 Y N 0.122 120.326 120.300 -0.161 0.000 2.719 76 Y HA 0.202 4.752 4.550 -0.000 0.000 0.335 76 Y C 1.458 177.333 175.900 -0.041 0.000 1.198 76 Y CA -0.811 57.181 58.100 -0.181 0.000 1.274 76 Y CB 0.438 38.581 38.460 -0.528 0.000 1.500 76 Y HN 0.532 nan 8.280 nan 0.000 0.616 77 N N -0.254 118.572 118.700 0.209 0.000 2.106 77 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 77 N C 1.401 177.023 175.510 0.186 0.000 1.029 77 N CA 2.295 55.444 53.050 0.165 0.000 0.848 77 N CB -0.227 38.350 38.487 0.150 0.000 1.007 77 N HN 0.743 nan 8.380 nan 0.000 0.423 78 T N -3.686 111.033 114.554 0.275 0.000 3.010 78 T HA 0.180 4.530 4.350 -0.000 0.000 0.257 78 T C 0.193 175.121 174.700 0.381 0.000 1.020 78 T CA -0.331 61.940 62.100 0.286 0.000 0.938 78 T CB -0.313 68.713 68.868 0.263 0.000 1.049 78 T HN 0.310 nan 8.240 nan 0.000 0.522 79 Y N 0.398 120.833 120.300 0.224 0.000 2.615 79 Y HA 0.742 5.292 4.550 -0.000 0.000 0.341 79 Y C -1.042 175.031 175.900 0.289 0.000 1.089 79 Y CA -1.531 56.701 58.100 0.220 0.000 1.049 79 Y CB 1.290 39.847 38.460 0.162 0.000 1.296 79 Y HN 0.247 nan 8.280 nan 0.000 0.470 80 Q N 1.060 120.954 119.800 0.157 0.000 2.433 80 Q HA 0.825 5.164 4.340 -0.000 0.000 0.279 80 Q C -2.127 173.941 176.000 0.113 0.000 1.105 80 Q CA -1.256 54.537 55.803 -0.016 0.000 0.815 80 Q CB 3.008 31.616 28.738 -0.217 0.000 1.403 80 Q HN 0.641 nan 8.270 nan 0.000 0.435 81 V N 1.769 121.726 119.914 0.072 0.000 2.483 81 V HA 0.394 4.513 4.120 -0.000 0.000 0.297 81 V C -0.696 175.380 176.094 -0.030 0.000 1.027 81 V CA -0.758 61.634 62.300 0.154 0.000 0.855 81 V CB 1.762 33.810 31.823 0.375 0.000 0.995 81 V HN 0.685 nan 8.190 nan 0.000 0.424 82 V N 5.281 125.184 119.914 -0.017 0.000 2.347 82 V HA 0.493 4.613 4.120 -0.000 0.000 0.280 82 V C -0.217 175.771 176.094 -0.176 0.000 1.021 82 V CA -0.493 61.711 62.300 -0.159 0.000 0.847 82 V CB 1.313 33.059 31.823 -0.128 0.000 0.990 82 V HN 0.916 nan 8.190 nan 0.000 0.444 83 Q N 4.095 123.642 119.800 -0.422 0.000 2.340 83 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 83 Q C -1.619 173.834 176.000 -0.912 0.000 1.031 83 Q CA -0.422 55.025 55.803 -0.593 0.000 0.804 83 Q CB 2.837 31.143 28.738 -0.719 0.000 1.286 83 Q HN 0.656 nan 8.270 nan 0.000 0.448 84 F N 1.271 120.915 119.950 -0.511 0.000 2.495 84 F HA 0.263 4.790 4.527 0.000 0.000 0.327 84 F C 0.528 176.182 175.800 -0.244 0.000 1.103 84 F CA -1.046 56.806 58.000 -0.247 0.000 0.949 84 F CB 1.252 40.226 39.000 -0.042 0.000 1.142 84 F HN 0.419 nan 8.300 nan 0.000 0.457 85 N N 3.192 122.058 118.700 0.277 0.000 2.415 85 N HA 0.116 4.856 4.740 -0.000 0.000 0.250 85 N C -0.245 175.402 175.510 0.229 0.000 1.127 85 N CA -0.098 53.177 53.050 0.376 0.000 0.945 85 N CB 0.303 39.057 38.487 0.445 0.000 1.196 85 N HN 0.455 nan 8.380 nan 0.000 0.499 86 R N 3.395 123.989 120.500 0.157 0.000 2.865 86 R HA 0.216 4.556 4.340 -0.000 0.000 0.370 86 R C -0.371 175.985 176.300 0.093 0.000 1.168 86 R CA -0.861 55.306 56.100 0.113 0.000 1.058 86 R CB -0.355 29.995 30.300 0.083 0.000 1.419 86 R HN 0.392 nan 8.270 nan 0.000 0.580 87 L N 3.298 124.589 121.223 0.113 0.000 2.615 87 L HA -0.007 4.333 4.340 -0.000 0.000 0.284 87 L C -0.676 176.231 176.870 0.063 0.000 1.237 87 L CA -0.400 54.495 54.840 0.092 0.000 0.905 87 L CB 0.133 42.250 42.059 0.097 0.000 1.149 87 L HN 0.116 nan 8.230 nan 0.000 0.499 88 P HA 0.011 nan 4.420 nan 0.000 0.245 88 P C 0.109 177.435 177.300 0.044 0.000 1.212 88 P CA 0.453 63.581 63.100 0.046 0.000 0.774 88 P CB 0.360 32.080 31.700 0.033 0.000 0.999 89 L N 0.056 121.302 121.223 0.039 0.000 2.357 89 L HA 0.347 4.687 4.340 -0.000 0.000 0.273 89 L C 0.145 177.023 176.870 0.015 0.000 1.080 89 L CA -0.974 53.871 54.840 0.008 0.000 0.803 89 L CB 1.770 43.819 42.059 -0.016 0.000 1.174 89 L HN -0.327 nan 8.230 nan 0.000 0.443 90 V N 3.268 123.161 119.914 -0.034 0.000 2.417 90 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 90 V C -0.107 175.870 176.094 -0.194 0.000 1.024 90 V CA -0.623 61.615 62.300 -0.104 0.000 0.861 90 V CB 2.121 33.896 31.823 -0.080 0.000 0.985 90 V HN 0.412 nan 8.190 nan 0.000 0.436 91 V N 3.847 123.637 119.914 -0.207 0.000 2.384 91 V HA 0.557 4.677 4.120 -0.000 0.000 0.287 91 V C 0.008 176.034 176.094 -0.113 0.000 1.020 91 V CA -0.172 61.960 62.300 -0.280 0.000 0.850 91 V CB 1.782 33.410 31.823 -0.324 0.000 0.987 91 V HN 0.906 nan 8.190 nan 0.000 0.436 92 S N 4.748 120.304 115.700 -0.241 0.000 2.502 92 S HA 0.753 5.223 4.470 -0.000 0.000 0.304 92 S C -0.939 173.533 174.600 -0.214 0.000 1.097 92 S CA -0.386 57.749 58.200 -0.108 0.000 1.045 92 S CB 1.218 64.357 63.200 -0.101 0.000 1.019 92 S HN 0.468 nan 8.310 nan 0.000 0.481 93 F N 2.840 122.807 119.950 0.028 0.000 2.426 93 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 93 F C -0.035 175.787 175.800 0.036 0.000 1.124 93 F CA -0.896 57.130 58.000 0.043 0.000 1.008 93 F CB 1.033 40.091 39.000 0.097 0.000 1.139 93 F HN 0.271 nan 8.300 nan 0.000 0.452 94 I N 3.461 124.119 120.570 0.147 0.000 2.354 94 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 94 I C 0.004 176.172 176.117 0.085 0.000 0.989 94 I CA -0.440 60.948 61.300 0.147 0.000 1.188 94 I CB 0.864 38.923 38.000 0.098 0.000 1.342 94 I HN 0.679 nan 8.210 nan 0.000 0.457 95 A N 4.582 127.433 122.820 0.050 0.000 2.567 95 A HA 0.746 5.066 4.320 -0.000 0.000 0.289 95 A C -0.214 177.309 177.584 -0.100 0.000 1.177 95 A CA -0.496 51.393 52.037 -0.247 0.000 0.694 95 A CB 1.314 20.243 19.000 -0.119 0.000 1.292 95 A HN 0.698 nan 8.150 nan 0.000 0.425 96 S N 0.089 115.675 115.700 -0.189 0.000 2.579 96 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 96 S C 1.191 175.880 174.600 0.149 0.000 1.345 96 S CA 0.312 58.592 58.200 0.133 0.000 1.031 96 S CB 0.877 64.162 63.200 0.143 0.000 0.892 96 S HN 1.815 nan 8.310 nan 0.000 0.529 97 S N 0.997 116.818 115.700 0.201 0.000 2.447 97 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 97 S C 1.588 176.300 174.600 0.187 0.000 1.006 97 S CA 0.758 59.086 58.200 0.213 0.000 0.957 97 S CB -0.929 62.387 63.200 0.194 0.000 0.773 97 S HN 1.091 nan 8.310 nan 0.000 0.507 98 S N 0.987 116.765 115.700 0.130 0.000 2.556 98 S HA 0.618 5.088 4.470 -0.000 0.000 0.216 98 S C 0.725 175.374 174.600 0.082 0.000 0.970 98 S CA -0.125 58.131 58.200 0.093 0.000 0.912 98 S CB -0.350 62.890 63.200 0.067 0.000 0.790 98 S HN 0.713 nan 8.310 nan 0.000 0.504 99 A N 2.598 125.466 122.820 0.080 0.000 2.520 99 A HA 0.197 4.517 4.320 -0.000 0.000 0.235 99 A C 0.599 178.225 177.584 0.069 0.000 1.065 99 A CA -0.304 51.762 52.037 0.050 0.000 0.764 99 A CB -0.136 18.868 19.000 0.007 0.000 1.002 99 A HN 0.516 nan 8.150 nan 0.000 0.502 100 N N 1.745 120.472 118.700 0.045 0.000 2.406 100 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 100 N C 0.864 176.399 175.510 0.042 0.000 1.203 100 N CA 0.447 53.524 53.050 0.045 0.000 0.945 100 N CB 0.532 39.034 38.487 0.025 0.000 1.165 100 N HN 0.609 nan 8.380 nan 0.000 0.485 101 T N 2.677 117.277 114.554 0.076 0.000 2.788 101 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 101 T C 1.807 176.521 174.700 0.025 0.000 1.044 101 T CA 1.507 63.641 62.100 0.057 0.000 1.139 101 T CB -0.252 68.698 68.868 0.137 0.000 0.867 101 T HN 0.699 nan 8.240 nan 0.000 0.454 102 G N 1.528 110.348 108.800 0.032 0.000 2.446 102 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 102 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 102 G C 1.465 176.362 174.900 -0.004 0.000 1.168 102 G CA 0.568 45.679 45.100 0.018 0.000 0.771 102 G HN 0.458 nan 8.290 nan 0.000 0.551 103 L N 0.100 121.317 121.223 -0.010 0.000 2.131 103 L HA -0.034 4.305 4.340 -0.000 0.000 0.210 103 L C 2.835 179.663 176.870 -0.070 0.000 1.092 103 L CA 0.559 55.383 54.840 -0.028 0.000 0.759 103 L CB -0.325 41.725 42.059 -0.015 0.000 0.903 103 L HN 0.229 nan 8.230 nan 0.000 0.435 104 I N -1.100 119.419 120.570 -0.086 0.000 2.179 104 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 104 I C 2.450 178.412 176.117 -0.258 0.000 1.088 104 I CA 1.071 62.245 61.300 -0.211 0.000 1.357 104 I CB -0.355 37.544 38.000 -0.169 0.000 1.051 104 I HN -0.012 nan 8.210 nan 0.000 0.409 105 V N 0.753 120.629 119.914 -0.064 0.000 2.392 105 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 105 V C 2.698 178.745 176.094 -0.079 0.000 1.059 105 V CA 2.308 64.636 62.300 0.048 0.000 1.051 105 V CB -0.710 31.180 31.823 0.112 0.000 0.658 105 V HN 0.623 nan 8.190 nan 0.000 0.455 106 S N -0.024 115.632 115.700 -0.073 0.000 2.387 106 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 106 S C 1.993 176.536 174.600 -0.096 0.000 1.026 106 S CA 1.488 59.647 58.200 -0.067 0.000 0.972 106 S CB -0.420 62.758 63.200 -0.037 0.000 0.814 106 S HN 0.391 nan 8.310 nan 0.000 0.477 107 L N 2.266 123.413 121.223 -0.127 0.000 2.042 107 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 107 L C 2.675 179.473 176.870 -0.121 0.000 1.076 107 L CA 2.356 57.131 54.840 -0.108 0.000 0.749 107 L CB -0.996 41.015 42.059 -0.079 0.000 0.893 107 L HN 0.377 nan 8.230 nan 0.000 0.432 108 E N 0.128 120.143 120.200 -0.309 0.000 2.085 108 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 108 E C 2.121 178.620 176.600 -0.169 0.000 0.994 108 E CA 1.587 57.827 56.400 -0.266 0.000 0.801 108 E CB -0.047 29.085 29.700 -0.946 0.000 0.743 108 E HN 0.587 nan 8.360 nan 0.000 0.453 109 K N 0.362 120.656 120.400 -0.178 0.000 2.032 109 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 109 K C 2.295 178.848 176.600 -0.080 0.000 1.048 109 K CA 1.357 57.580 56.287 -0.105 0.000 0.927 109 K CB -0.225 32.232 32.500 -0.072 0.000 0.712 109 K HN 0.212 nan 8.250 nan 0.000 0.441 110 E N 1.016 121.173 120.200 -0.072 0.000 2.058 110 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 110 E C 1.881 178.422 176.600 -0.097 0.000 0.997 110 E CA 1.001 57.366 56.400 -0.059 0.000 0.801 110 E CB 0.041 29.722 29.700 -0.032 0.000 0.746 110 E HN 0.240 nan 8.360 nan 0.000 0.450 111 L N 0.043 121.182 121.223 -0.141 0.000 2.478 111 L HA 0.026 4.366 4.340 -0.000 0.000 0.223 111 L C 2.430 178.985 176.870 -0.525 0.000 1.140 111 L CA 0.300 54.912 54.840 -0.380 0.000 0.842 111 L CB -0.248 41.489 42.059 -0.536 0.000 0.953 111 L HN 0.152 nan 8.230 nan 0.000 0.452 112 A N 1.279 123.973 122.820 -0.210 0.000 1.948 112 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 112 A C -0.112 177.424 177.584 -0.080 0.000 1.177 112 A CA 1.631 53.630 52.037 -0.063 0.000 0.636 112 A CB -1.608 17.383 19.000 -0.015 0.000 0.815 112 A HN 0.285 nan 8.150 nan 0.000 0.449 113 P HA -0.099 nan 4.420 nan 0.000 0.220 113 P C 1.290 178.521 177.300 -0.116 0.000 1.148 113 P CA 0.778 63.825 63.100 -0.090 0.000 0.803 113 P CB -0.119 31.525 31.700 -0.094 0.000 0.782 114 L N -2.911 118.174 121.223 -0.230 0.000 2.131 114 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 114 L C 2.107 178.926 176.870 -0.086 0.000 1.087 114 L CA 1.116 55.817 54.840 -0.232 0.000 0.767 114 L CB -0.944 40.893 42.059 -0.371 0.000 0.917 114 L HN -0.094 nan 8.230 nan 0.000 0.441 115 F N 0.491 120.432 119.950 -0.016 0.000 2.325 115 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 115 F C 2.612 178.404 175.800 -0.014 0.000 1.090 115 F CA 0.492 58.482 58.000 -0.017 0.000 1.392 115 F CB -0.634 38.355 39.000 -0.019 0.000 1.053 115 F HN 0.065 nan 8.300 nan 0.000 0.521 116 E N 0.642 120.924 120.200 0.136 0.000 2.072 116 E HA -0.160 4.189 4.350 -0.000 0.000 0.190 116 E C 1.727 178.354 176.600 0.045 0.000 0.982 116 E CA 0.939 57.383 56.400 0.073 0.000 0.803 116 E CB -0.566 29.160 29.700 0.042 0.000 0.755 116 E HN 0.541 nan 8.360 nan 0.000 0.453 117 E N 0.533 120.746 120.200 0.022 0.000 2.510 117 E HA -0.060 4.290 4.350 -0.000 0.000 0.202 117 E C 0.766 177.381 176.600 0.026 0.000 1.072 117 E CA 0.194 56.598 56.400 0.007 0.000 0.883 117 E CB -0.091 29.593 29.700 -0.026 0.000 0.818 117 E HN 0.059 nan 8.360 nan 0.000 0.548 118 L N -0.272 120.986 121.223 0.059 0.000 2.487 118 L HA 0.251 4.591 4.340 -0.000 0.000 0.261 118 L C -0.428 176.484 176.870 0.070 0.000 1.223 118 L CA -0.533 54.346 54.840 0.064 0.000 0.883 118 L CB 0.529 42.634 42.059 0.076 0.000 1.065 118 L HN -0.148 nan 8.230 nan 0.000 0.488 119 R N 0.000 120.529 120.500 0.048 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 56.124 56.100 0.040 0.000 0.921 119 R CB 0.000 30.327 30.300 0.045 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535