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 1zx8_1_C DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXRVEL LFESGKCVID LNEEYEVVKL LKEKIPFESV VNTWGEEIYF DATA SEQUENCE STPVNVQKXE NPREVVEIGD VGYWPPGKAL CLFFGKTPXS DDKIQPASAV DATA SEQUENCE NVIGKIVEGL EDLKKIKDGE KVAVRFAS 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.126 175.328 -0.336 0.000 0.993 -4 H CA 0.000 55.856 56.048 -0.320 0.000 1.023 -4 H CB 0.000 29.670 29.762 -0.153 0.000 1.292 -3 H N -1.089 117.807 119.070 -0.291 0.000 2.771 -3 H HA 0.665 5.221 4.556 0.000 0.000 0.367 -3 H C -0.855 174.075 175.328 -0.663 0.000 1.172 -3 H CA -0.847 54.986 56.048 -0.357 0.000 1.186 -3 H CB 2.515 32.155 29.762 -0.204 0.000 1.790 -3 H HN 0.139 nan 8.280 nan 0.000 0.556 -2 H N -0.348 118.772 119.070 0.083 0.000 2.949 -2 H HA 0.251 4.807 4.556 0.000 0.000 0.356 -2 H C -0.860 174.434 175.328 -0.056 0.000 1.212 -2 H CA -0.704 55.353 56.048 0.015 0.000 1.136 -2 H CB 1.849 31.693 29.762 0.137 0.000 1.869 -2 H HN 0.707 nan 8.280 nan 0.000 0.556 -1 H N 0.095 119.350 119.070 0.309 0.000 2.467 -1 H HA 0.363 4.919 4.556 0.000 0.000 0.326 -1 H C 0.082 175.587 175.328 0.296 0.000 1.094 -1 H CA -0.163 56.024 56.048 0.230 0.000 1.253 -1 H CB 1.167 30.992 29.762 0.106 0.000 1.439 -1 H HN 0.382 nan 8.280 nan 0.000 0.479 3 V N 2.216 122.200 119.914 0.117 0.000 2.588 3 V HA 0.358 4.478 4.120 0.000 0.000 0.304 3 V C -0.307 175.802 176.094 0.025 0.000 1.042 3 V CA -0.730 61.614 62.300 0.073 0.000 0.877 3 V CB 1.952 33.814 31.823 0.064 0.000 0.996 3 V HN 0.646 nan 8.190 nan 0.000 0.425 4 E N 3.835 124.018 120.200 -0.027 0.000 2.227 4 E HA 0.554 4.904 4.350 0.000 0.000 0.282 4 E C -1.333 175.162 176.600 -0.176 0.000 1.015 4 E CA -0.521 55.836 56.400 -0.071 0.000 0.823 4 E CB 1.308 30.969 29.700 -0.064 0.000 1.081 4 E HN 0.528 nan 8.360 nan 0.000 0.396 5 L N 5.811 126.902 121.223 -0.221 0.000 2.294 5 L HA 0.376 4.716 4.340 0.000 0.000 0.283 5 L C -0.866 175.603 176.870 -0.668 0.000 1.015 5 L CA -0.668 53.880 54.840 -0.488 0.000 0.831 5 L CB 0.725 42.507 42.059 -0.462 0.000 1.217 5 L HN 0.370 nan 8.230 nan 0.000 0.420 6 L N 4.127 124.957 121.223 -0.656 0.000 2.280 6 L HA 0.510 4.850 4.340 0.000 0.000 0.287 6 L C -0.327 176.198 176.870 -0.575 0.000 1.023 6 L CA -0.031 54.525 54.840 -0.475 0.000 0.819 6 L CB 0.671 42.567 42.059 -0.271 0.000 1.212 6 L HN 0.314 nan 8.230 nan 0.000 0.420 7 F N 0.207 120.086 119.950 -0.118 0.000 2.450 7 F HA 0.380 4.907 4.527 0.000 0.000 0.361 7 F C 1.580 177.326 175.800 -0.091 0.000 1.092 7 F CA -0.637 57.291 58.000 -0.119 0.000 1.105 7 F CB 0.597 39.534 39.000 -0.105 0.000 1.458 7 F HN 0.432 nan 8.300 nan 0.000 0.496 8 E N -0.334 119.954 120.200 0.147 0.000 2.122 8 E HA -0.051 4.299 4.350 0.000 0.000 0.190 8 E C 1.518 178.144 176.600 0.044 0.000 0.977 8 E CA 1.317 57.749 56.400 0.054 0.000 0.820 8 E CB -0.086 29.631 29.700 0.027 0.000 0.770 8 E HN 0.394 nan 8.360 nan 0.000 0.462 9 S N -0.305 115.423 115.700 0.047 0.000 2.535 9 S HA 0.250 4.721 4.470 0.000 0.000 0.214 9 S C 0.419 175.028 174.600 0.015 0.000 0.980 9 S CA 0.238 58.442 58.200 0.007 0.000 0.907 9 S CB 1.136 64.314 63.200 -0.037 0.000 0.790 9 S HN 0.349 nan 8.310 nan 0.000 0.510 10 G N 1.263 110.112 108.800 0.081 0.000 2.428 10 G HA2 0.532 4.492 3.960 0.000 0.000 0.304 10 G HA3 0.532 4.492 3.960 0.000 0.000 0.304 10 G C -2.128 172.907 174.900 0.225 0.000 1.303 10 G CA -0.896 44.259 45.100 0.091 0.000 0.825 10 G HN 0.241 nan 8.290 nan 0.000 0.484 11 K N -2.215 118.301 120.400 0.194 0.000 2.579 11 K HA 0.756 5.076 4.320 0.000 0.000 0.284 11 K C -0.700 175.987 176.600 0.145 0.000 0.990 11 K CA -0.676 55.712 56.287 0.168 0.000 0.880 11 K CB 1.548 34.058 32.500 0.016 0.000 1.488 11 K HN 1.701 nan 8.250 nan 0.000 0.425 12 C N -1.361 118.010 119.300 0.119 0.000 3.323 12 C HA 0.863 5.323 4.460 0.000 0.000 0.324 12 C C -1.095 173.929 174.990 0.056 0.000 1.428 12 C CA -0.691 58.388 59.018 0.102 0.000 1.368 12 C CB 1.098 28.933 27.740 0.158 0.000 1.731 12 C HN 0.595 nan 8.230 nan 0.000 0.455 13 V N 2.156 122.110 119.914 0.066 0.000 2.604 13 V HA 0.670 4.790 4.120 0.000 0.000 0.305 13 V C -0.015 176.134 176.094 0.092 0.000 1.043 13 V CA -0.266 62.071 62.300 0.063 0.000 0.888 13 V CB 1.521 33.378 31.823 0.056 0.000 0.995 13 V HN 0.996 nan 8.190 nan 0.000 0.429 14 I N -0.005 120.627 120.570 0.102 0.000 2.740 14 I HA 0.794 4.964 4.170 0.000 0.000 0.303 14 I C -1.181 175.017 176.117 0.136 0.000 1.044 14 I CA -0.656 60.720 61.300 0.128 0.000 1.064 14 I CB 2.337 40.424 38.000 0.145 0.000 1.249 14 I HN 0.494 nan 8.210 nan 0.000 0.433 15 D N 4.808 125.303 120.400 0.158 0.000 2.344 15 D HA 0.590 5.230 4.640 0.000 0.000 0.239 15 D C -1.153 175.263 176.300 0.192 0.000 1.064 15 D CA -0.239 53.878 54.000 0.195 0.000 0.829 15 D CB 1.570 42.509 40.800 0.232 0.000 1.129 15 D HN 0.532 nan 8.370 nan 0.000 0.506 16 L N 3.229 124.546 121.223 0.157 0.000 2.329 16 L HA 0.428 4.768 4.340 0.000 0.000 0.279 16 L C 0.148 176.997 176.870 -0.036 0.000 1.014 16 L CA -1.108 53.789 54.840 0.096 0.000 0.814 16 L CB 1.571 43.701 42.059 0.118 0.000 1.257 16 L HN 0.373 nan 8.230 nan 0.000 0.424 17 N N 2.067 120.710 118.700 -0.096 0.000 2.430 17 N HA 0.038 4.778 4.740 0.000 0.000 0.265 17 N C 0.562 176.035 175.510 -0.061 0.000 1.100 17 N CA 0.148 53.011 53.050 -0.311 0.000 0.961 17 N CB 1.086 39.450 38.487 -0.204 0.000 1.075 17 N HN 0.583 nan 8.380 nan 0.000 0.478 18 E N 1.297 121.458 120.200 -0.064 0.000 2.478 18 E HA -0.092 4.258 4.350 0.000 0.000 0.198 18 E C 0.550 177.127 176.600 -0.038 0.000 1.046 18 E CA 0.334 56.741 56.400 0.012 0.000 0.870 18 E CB 0.369 30.107 29.700 0.064 0.000 0.818 18 E HN 0.598 nan 8.360 nan 0.000 0.527 19 E N -0.208 119.892 120.200 -0.167 0.000 2.204 19 E HA -0.117 4.233 4.350 0.000 0.000 0.195 19 E C -0.128 176.292 176.600 -0.300 0.000 0.990 19 E CA 0.757 56.992 56.400 -0.274 0.000 0.821 19 E CB -0.246 29.169 29.700 -0.475 0.000 0.750 19 E HN 0.326 nan 8.360 nan 0.000 0.477 20 Y N 0.642 120.923 120.300 -0.031 0.000 2.316 20 Y HA 0.296 4.846 4.550 0.000 0.000 0.331 20 Y C 1.539 177.414 175.900 -0.042 0.000 1.083 20 Y CA -0.778 57.300 58.100 -0.036 0.000 1.206 20 Y CB 0.766 39.203 38.460 -0.039 0.000 1.195 20 Y HN -0.066 nan 8.280 nan 0.000 0.497 21 E N 1.930 122.188 120.200 0.096 0.000 2.070 21 E HA -0.196 4.154 4.350 0.000 0.000 0.197 21 E C 2.015 178.603 176.600 -0.020 0.000 1.004 21 E CA 1.700 58.113 56.400 0.021 0.000 0.805 21 E CB -0.335 29.368 29.700 0.005 0.000 0.744 21 E HN 0.584 nan 8.360 nan 0.000 0.451 22 V N -0.520 119.350 119.914 -0.073 0.000 2.469 22 V HA -0.221 3.899 4.120 0.000 0.000 0.251 22 V C 2.147 178.182 176.094 -0.098 0.000 1.064 22 V CA 1.839 64.013 62.300 -0.209 0.000 1.066 22 V CB -0.173 31.329 31.823 -0.534 0.000 0.667 22 V HN 0.275 nan 8.190 nan 0.000 0.461 23 V N -0.058 119.858 119.914 0.003 0.000 2.358 23 V HA -0.252 3.868 4.120 0.000 0.000 0.246 23 V C 2.493 178.622 176.094 0.057 0.000 1.047 23 V CA 2.424 64.760 62.300 0.059 0.000 1.035 23 V CB -0.764 31.126 31.823 0.112 0.000 0.658 23 V HN 0.555 nan 8.190 nan 0.000 0.452 24 K N -0.062 120.361 120.400 0.039 0.000 2.032 24 K HA -0.150 4.170 4.320 0.000 0.000 0.209 24 K C 2.102 178.720 176.600 0.030 0.000 1.048 24 K CA 1.504 57.810 56.287 0.032 0.000 0.927 24 K CB -0.338 32.170 32.500 0.014 0.000 0.712 24 K HN 0.361 nan 8.250 nan 0.000 0.441 25 L N 0.756 121.980 121.223 0.002 0.000 2.072 25 L HA -0.148 4.192 4.340 0.000 0.000 0.205 25 L C 2.390 179.264 176.870 0.007 0.000 1.079 25 L CA 0.815 55.649 54.840 -0.011 0.000 0.752 25 L CB -0.433 41.596 42.059 -0.051 0.000 0.906 25 L HN 0.162 nan 8.230 nan 0.000 0.436 26 L N 0.173 121.406 121.223 0.017 0.000 2.042 26 L HA -0.283 4.057 4.340 0.000 0.000 0.210 26 L C 2.740 179.698 176.870 0.146 0.000 1.076 26 L CA 1.513 56.404 54.840 0.086 0.000 0.749 26 L CB -0.493 41.643 42.059 0.128 0.000 0.893 26 L HN 0.265 nan 8.230 nan 0.000 0.432 27 K N 0.070 120.556 120.400 0.143 0.000 2.074 27 K HA -0.219 4.101 4.320 0.000 0.000 0.209 27 K C 1.954 178.681 176.600 0.210 0.000 1.048 27 K CA 1.885 58.298 56.287 0.209 0.000 0.926 27 K CB 0.035 32.649 32.500 0.190 0.000 0.713 27 K HN 0.161 nan 8.250 nan 0.000 0.444 28 E N 0.214 120.493 120.200 0.132 0.000 2.347 28 E HA -0.056 4.294 4.350 0.000 0.000 0.196 28 E C 1.421 178.081 176.600 0.101 0.000 1.008 28 E CA 0.808 57.274 56.400 0.110 0.000 0.852 28 E CB 0.022 29.757 29.700 0.058 0.000 0.783 28 E HN 0.331 nan 8.360 nan 0.000 0.505 29 K N -0.427 120.033 120.400 0.099 0.000 2.361 29 K HA 0.258 4.578 4.320 0.000 0.000 0.194 29 K C 0.876 177.617 176.600 0.234 0.000 1.032 29 K CA -0.016 56.325 56.287 0.090 0.000 1.048 29 K CB 0.232 32.682 32.500 -0.083 0.000 0.842 29 K HN 0.336 nan 8.250 nan 0.000 0.526 30 I N 4.826 125.499 120.570 0.172 0.000 2.648 30 I HA 0.004 4.174 4.170 0.000 0.000 0.284 30 I C -1.857 174.201 176.117 -0.100 0.000 1.153 30 I CA -1.563 59.684 61.300 -0.088 0.000 1.426 30 I CB 0.381 38.015 38.000 -0.611 0.000 1.381 30 I HN -0.102 nan 8.210 nan 0.000 0.571 31 P HA 0.299 nan 4.420 nan 0.000 0.280 31 P C -1.102 176.216 177.300 0.029 0.000 1.244 31 P CA -0.042 62.965 63.100 -0.156 0.000 0.784 31 P CB 0.774 32.400 31.700 -0.123 0.000 0.913 32 F N -0.655 119.224 119.950 -0.117 0.000 2.685 32 F HA 0.791 5.318 4.527 0.000 0.000 0.315 32 F C -0.965 174.778 175.800 -0.094 0.000 1.126 32 F CA -1.335 56.621 58.000 -0.073 0.000 0.950 32 F CB 1.342 40.324 39.000 -0.030 0.000 1.360 32 F HN 0.090 nan 8.300 nan 0.000 0.469 33 E N 0.446 120.719 120.200 0.121 0.000 2.336 33 E HA 0.764 5.114 4.350 0.000 0.000 0.267 33 E C -1.136 175.545 176.600 0.134 0.000 0.906 33 E CA -0.904 55.473 56.400 -0.039 0.000 0.781 33 E CB 2.119 31.788 29.700 -0.052 0.000 1.261 33 E HN 0.794 nan 8.360 nan 0.000 0.436 34 S N -0.167 115.519 115.700 -0.024 0.000 2.790 34 S HA 0.720 5.190 4.470 0.000 0.000 0.292 34 S C -1.705 172.871 174.600 -0.041 0.000 1.197 34 S CA -0.620 57.612 58.200 0.054 0.000 0.851 34 S CB 0.981 64.321 63.200 0.234 0.000 1.217 34 S HN 0.192 nan 8.310 nan 0.000 0.526 35 V N 1.618 121.548 119.914 0.026 0.000 2.656 35 V HA 0.611 4.731 4.120 0.000 0.000 0.307 35 V C -0.420 175.697 176.094 0.039 0.000 1.051 35 V CA -0.705 61.601 62.300 0.009 0.000 0.893 35 V CB 1.634 33.468 31.823 0.018 0.000 0.999 35 V HN 0.668 nan 8.190 nan 0.000 0.426 36 V N 4.500 124.422 119.914 0.015 0.000 2.607 36 V HA 0.456 4.576 4.120 0.000 0.000 0.289 36 V C 0.038 176.065 176.094 -0.112 0.000 1.053 36 V CA -0.299 62.012 62.300 0.019 0.000 0.996 36 V CB 1.561 33.412 31.823 0.046 0.000 0.995 36 V HN 0.932 nan 8.190 nan 0.000 0.476 37 N N 1.377 119.892 118.700 -0.307 0.000 2.380 37 N HA 0.624 5.364 4.740 0.000 0.000 0.290 37 N C -0.662 174.643 175.510 -0.341 0.000 1.236 37 N CA -0.414 52.376 53.050 -0.433 0.000 0.780 37 N CB 2.587 40.613 38.487 -0.768 0.000 1.438 37 N HN 0.775 nan 8.380 nan 0.000 0.491 38 T N -2.792 111.732 114.554 -0.049 0.000 2.907 38 T HA 0.600 4.950 4.350 0.000 0.000 0.292 38 T C -1.429 173.509 174.700 0.397 0.000 1.043 38 T CA -0.647 61.554 62.100 0.168 0.000 1.003 38 T CB 1.847 70.781 68.868 0.109 0.000 1.084 38 T HN 0.543 nan 8.240 nan 0.000 0.483 39 W N 2.375 123.746 121.300 0.117 0.000 2.538 39 W HA 0.542 5.202 4.660 -0.000 0.000 0.291 39 W C 0.618 177.100 176.519 -0.062 0.000 1.020 39 W CA 0.038 57.402 57.345 0.031 0.000 1.375 39 W CB 0.447 29.884 29.460 -0.038 0.000 1.247 39 W HN 1.466 nan 8.180 nan 0.000 0.377 40 G N 3.165 111.829 108.800 -0.228 0.000 2.611 40 G HA2 -0.348 3.612 3.960 0.000 0.000 0.301 40 G HA3 -0.348 3.612 3.960 0.000 0.000 0.301 40 G C 0.306 175.059 174.900 -0.244 0.000 1.233 40 G CA 0.640 45.575 45.100 -0.275 0.000 0.993 40 G HN 0.520 nan 8.290 nan 0.000 0.553 41 E N 1.844 121.796 120.200 -0.413 0.000 2.364 41 E HA 0.325 4.675 4.350 0.000 0.000 0.270 41 E C 0.270 176.147 176.600 -1.206 0.000 1.398 41 E CA 0.131 55.985 56.400 -0.911 0.000 1.721 41 E CB 0.311 29.543 29.700 -0.781 0.000 1.525 41 E HN 0.470 nan 8.360 nan 0.000 0.446 42 E N 1.577 121.438 120.200 -0.565 0.000 2.256 42 E HA 0.343 4.693 4.350 0.000 0.000 0.268 42 E C -1.134 175.484 176.600 0.030 0.000 0.877 42 E CA -0.629 55.562 56.400 -0.348 0.000 0.757 42 E CB 1.393 30.933 29.700 -0.267 0.000 1.183 42 E HN 0.135 nan 8.360 nan 0.000 0.418 43 I N 4.870 125.540 120.570 0.168 0.000 2.412 43 I HA 0.372 4.542 4.170 0.000 0.000 0.296 43 I C -1.013 175.237 176.117 0.220 0.000 0.987 43 I CA -0.794 60.639 61.300 0.221 0.000 1.180 43 I CB 0.973 39.101 38.000 0.214 0.000 1.340 43 I HN 0.472 nan 8.210 nan 0.000 0.455 44 Y N 5.390 125.735 120.300 0.075 0.000 2.562 44 Y HA 0.811 5.361 4.550 0.000 0.000 0.345 44 Y C -1.447 174.573 175.900 0.199 0.000 1.045 44 Y CA -2.006 56.092 58.100 -0.003 0.000 1.028 44 Y CB 1.223 39.602 38.460 -0.134 0.000 1.297 44 Y HN 0.417 nan 8.280 nan 0.000 0.463 45 F N -0.359 119.694 119.950 0.171 0.000 2.641 45 F HA 0.764 5.291 4.527 0.000 0.000 0.308 45 F C -0.755 175.164 175.800 0.199 0.000 1.105 45 F CA -1.275 56.796 58.000 0.118 0.000 0.964 45 F CB 1.142 40.211 39.000 0.116 0.000 1.294 45 F HN 0.679 nan 8.300 nan 0.000 0.442 46 S N 0.684 116.600 115.700 0.360 0.000 2.585 46 S HA 0.697 5.167 4.470 0.000 0.000 0.273 46 S C -0.195 174.602 174.600 0.329 0.000 1.339 46 S CA 0.236 58.588 58.200 0.253 0.000 1.028 46 S CB 1.185 64.490 63.200 0.174 0.000 0.906 46 S HN 1.224 nan 8.310 nan 0.000 0.528 47 T N -2.415 112.245 114.554 0.178 0.000 2.901 47 T HA 0.623 4.973 4.350 0.000 0.000 0.293 47 T C -2.897 171.731 174.700 -0.120 0.000 1.084 47 T CA -1.875 60.240 62.100 0.025 0.000 1.008 47 T CB 1.653 70.575 68.868 0.091 0.000 1.170 47 T HN 0.426 nan 8.240 nan 0.000 0.509 48 P HA 0.326 nan 4.420 nan 0.000 0.253 48 P C -0.623 176.586 177.300 -0.152 0.000 1.508 48 P CA -0.200 62.762 63.100 -0.231 0.000 0.883 48 P CB -0.201 31.311 31.700 -0.312 0.000 1.519 49 V N 1.165 121.028 119.914 -0.085 0.000 2.588 49 V HA 0.383 4.503 4.120 0.000 0.000 0.304 49 V C -0.273 175.852 176.094 0.053 0.000 1.042 49 V CA -0.561 61.711 62.300 -0.047 0.000 0.877 49 V CB 2.153 33.920 31.823 -0.092 0.000 0.996 49 V HN -0.020 nan 8.190 nan 0.000 0.425 50 N N 3.815 122.529 118.700 0.024 0.000 2.623 50 N HA 0.507 5.247 4.740 0.000 0.000 0.256 50 N C -1.475 174.058 175.510 0.039 0.000 1.045 50 N CA -0.113 52.980 53.050 0.071 0.000 0.863 50 N CB 1.511 40.011 38.487 0.022 0.000 1.182 50 N HN 0.362 nan 8.380 nan 0.000 0.523 51 V N 3.872 123.832 119.914 0.077 0.000 2.443 51 V HA 0.290 4.410 4.120 0.000 0.000 0.293 51 V C 0.630 176.791 176.094 0.112 0.000 1.021 51 V CA -0.596 61.710 62.300 0.011 0.000 0.848 51 V CB 1.720 33.453 31.823 -0.150 0.000 0.998 51 V HN 0.531 nan 8.190 nan 0.000 0.424 52 Q N 2.467 122.299 119.800 0.053 0.000 2.250 52 Q HA 0.101 4.441 4.340 0.000 0.000 0.200 52 Q C 1.279 177.304 176.000 0.042 0.000 0.941 52 Q CA 0.882 56.709 55.803 0.040 0.000 0.872 52 Q CB -0.004 28.732 28.738 -0.004 0.000 0.965 52 Q HN 0.830 nan 8.270 nan 0.000 0.480 56 N N 1.629 120.375 118.700 0.077 0.000 2.757 56 N HA 0.212 4.952 4.740 0.000 0.000 0.296 56 N C -2.879 172.617 175.510 -0.022 0.000 1.874 56 N CA -2.094 50.974 53.050 0.029 0.000 0.885 56 N CB 0.924 39.407 38.487 -0.008 0.000 1.242 56 N HN -0.086 nan 8.380 nan 0.000 0.488 57 P HA 0.245 nan 4.420 nan 0.000 0.276 57 P C -0.778 176.519 177.300 -0.004 0.000 1.230 57 P CA -0.104 63.001 63.100 0.007 0.000 0.776 57 P CB 0.948 32.661 31.700 0.022 0.000 0.888 58 R N 2.748 123.239 120.500 -0.016 0.000 2.574 58 R HA 0.257 4.597 4.340 0.000 0.000 0.288 58 R C 0.584 176.855 176.300 -0.048 0.000 1.004 58 R CA -0.552 55.524 56.100 -0.040 0.000 0.895 58 R CB 1.801 32.057 30.300 -0.073 0.000 1.191 58 R HN 0.514 nan 8.270 nan 0.000 0.444 59 E N 0.485 120.659 120.200 -0.044 0.000 2.460 59 E HA 0.142 4.492 4.350 0.000 0.000 0.200 59 E C -0.001 176.555 176.600 -0.074 0.000 1.011 59 E CA 0.272 56.647 56.400 -0.041 0.000 0.912 59 E CB 1.025 30.716 29.700 -0.016 0.000 0.953 59 E HN 0.134 nan 8.360 nan 0.000 0.494 60 V N 1.410 121.267 119.914 -0.095 0.000 2.876 60 V HA 0.372 4.492 4.120 0.000 0.000 0.312 60 V C -0.112 175.881 176.094 -0.169 0.000 1.085 60 V CA -0.938 61.287 62.300 -0.125 0.000 0.945 60 V CB 1.978 33.751 31.823 -0.083 0.000 1.017 60 V HN -0.010 nan 8.190 nan 0.000 0.428 61 V N 0.749 120.521 119.914 -0.237 0.000 3.158 61 V HA 0.765 4.885 4.120 0.000 0.000 0.311 61 V C -0.812 175.182 176.094 -0.168 0.000 1.181 61 V CA -0.789 61.353 62.300 -0.262 0.000 1.054 61 V CB 2.304 33.799 31.823 -0.546 0.000 1.085 61 V HN 0.860 nan 8.190 nan 0.000 0.446 62 E N 0.599 120.738 120.200 -0.102 0.000 2.221 62 E HA 0.571 4.921 4.350 0.000 0.000 0.268 62 E C -0.808 175.805 176.600 0.022 0.000 0.933 62 E CA -1.068 55.313 56.400 -0.031 0.000 0.809 62 E CB 2.525 32.223 29.700 -0.003 0.000 1.190 62 E HN 0.663 nan 8.360 nan 0.000 0.406 63 I N 1.805 122.401 120.570 0.044 0.000 2.906 63 I HA -0.179 3.991 4.170 0.000 0.000 0.302 63 I C 1.408 177.600 176.117 0.125 0.000 1.220 63 I CA 1.562 62.920 61.300 0.096 0.000 1.441 63 I CB -0.133 37.916 38.000 0.082 0.000 1.336 63 I HN 0.988 nan 8.210 nan 0.000 0.565 64 G N 3.812 112.723 108.800 0.185 0.000 2.195 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 64 G C 0.062 175.081 174.900 0.198 0.000 0.984 64 G CA -0.266 44.945 45.100 0.185 0.000 0.633 64 G HN 0.608 nan 8.290 nan 0.000 0.525 65 D N 0.349 120.871 120.400 0.203 0.000 2.443 65 D HA 0.429 5.069 4.640 0.000 0.000 0.239 65 D C 0.473 176.971 176.300 0.329 0.000 1.136 65 D CA 0.259 54.383 54.000 0.206 0.000 0.879 65 D CB 1.683 42.547 40.800 0.106 0.000 1.195 65 D HN 0.170 nan 8.370 nan 0.000 0.443 66 V N 1.898 121.960 119.914 0.247 0.000 2.370 66 V HA 0.643 4.763 4.120 0.000 0.000 0.283 66 V C 0.816 177.045 176.094 0.226 0.000 1.023 66 V CA -0.577 61.866 62.300 0.238 0.000 0.857 66 V CB 1.582 33.509 31.823 0.173 0.000 0.985 66 V HN 0.579 nan 8.190 nan 0.000 0.443 67 G N 2.875 111.857 108.800 0.303 0.000 2.473 67 G HA2 0.581 4.541 3.960 0.000 0.000 0.321 67 G HA3 0.581 4.541 3.960 0.000 0.000 0.321 67 G C -1.971 173.073 174.900 0.240 0.000 1.200 67 G CA -0.585 44.677 45.100 0.270 0.000 0.963 67 G HN 0.535 nan 8.290 nan 0.000 0.483 68 Y N 0.411 120.762 120.300 0.085 0.000 2.352 68 Y HA 0.577 5.127 4.550 0.000 0.000 0.339 68 Y C -1.378 174.621 175.900 0.166 0.000 0.992 68 Y CA -1.697 56.454 58.100 0.086 0.000 1.100 68 Y CB 1.778 40.252 38.460 0.025 0.000 1.192 68 Y HN 0.521 nan 8.280 nan 0.000 0.458 69 W N 11.035 131.983 121.300 -0.585 0.000 2.338 69 W HA 0.463 5.123 4.660 -0.000 0.000 0.315 69 W C -2.301 173.845 176.519 -0.622 0.000 1.005 69 W CA -3.149 53.936 57.345 -0.433 0.000 1.380 69 W CB 1.368 30.651 29.460 -0.295 0.000 1.235 69 W HN 0.465 nan 8.180 nan 0.000 0.409 70 P HA -0.164 nan 4.420 nan 0.000 0.216 70 P C -1.313 175.597 177.300 -0.650 0.000 1.153 70 P CA 2.229 65.014 63.100 -0.525 0.000 0.858 70 P CB -0.532 31.044 31.700 -0.206 0.000 0.789 71 P HA -0.094 nan 4.420 nan 0.000 0.218 71 P C 1.328 178.145 177.300 -0.805 0.000 1.148 71 P CA 2.064 64.580 63.100 -0.974 0.000 0.822 71 P CB -0.705 30.208 31.700 -1.312 0.000 0.784 72 G N -1.510 106.779 108.800 -0.853 0.000 3.277 72 G HA2 0.047 4.007 3.960 0.000 0.000 0.243 72 G HA3 0.047 4.007 3.960 0.000 0.000 0.243 72 G C 0.105 174.940 174.900 -0.109 0.000 1.107 72 G CA -0.326 44.648 45.100 -0.210 0.000 0.771 72 G HN 0.078 nan 8.290 nan 0.000 0.544 73 K N -0.668 119.572 120.400 -0.266 0.000 3.071 73 K HA -0.196 4.124 4.320 0.000 0.000 0.262 73 K C 0.378 176.903 176.600 -0.125 0.000 0.977 73 K CA 0.286 56.468 56.287 -0.174 0.000 0.721 73 K CB -1.505 31.003 32.500 0.013 0.000 1.293 73 K HN 0.499 nan 8.250 nan 0.000 0.475 74 A N 0.869 123.524 122.820 -0.276 0.000 2.304 74 A HA 0.589 4.909 4.320 0.000 0.000 0.323 74 A C 0.008 177.526 177.584 -0.110 0.000 1.195 74 A CA -0.716 51.293 52.037 -0.047 0.000 0.826 74 A CB 0.774 19.903 19.000 0.215 0.000 1.184 74 A HN 0.274 nan 8.150 nan 0.000 0.496 75 L N 1.796 122.891 121.223 -0.215 0.000 2.331 75 L HA 0.296 4.636 4.340 0.000 0.000 0.278 75 L C -0.667 176.009 176.870 -0.324 0.000 1.106 75 L CA -0.189 54.482 54.840 -0.282 0.000 0.824 75 L CB 0.718 42.445 42.059 -0.553 0.000 1.142 75 L HN 0.737 nan 8.230 nan 0.000 0.443 76 C N 4.905 124.129 119.300 -0.126 0.000 2.408 76 C HA 0.567 5.027 4.460 0.000 0.000 0.321 76 C C -0.080 174.773 174.990 -0.228 0.000 1.245 76 C CA -0.966 57.924 59.018 -0.212 0.000 1.523 76 C CB 1.164 28.730 27.740 -0.289 0.000 2.178 76 C HN 0.572 nan 8.230 nan 0.000 0.488 77 L N 2.790 123.861 121.223 -0.253 0.000 2.319 77 L HA 0.522 4.862 4.340 0.000 0.000 0.281 77 L C -1.045 175.727 176.870 -0.164 0.000 1.005 77 L CA -0.173 54.650 54.840 -0.029 0.000 0.828 77 L CB 0.663 42.846 42.059 0.207 0.000 1.227 77 L HN 0.552 nan 8.230 nan 0.000 0.415 78 F N 3.956 124.003 119.950 0.161 0.000 2.334 78 F HA 0.268 4.795 4.527 0.000 0.000 0.367 78 F C 0.551 176.420 175.800 0.115 0.000 1.115 78 F CA -0.592 57.435 58.000 0.044 0.000 1.116 78 F CB 0.660 39.659 39.000 -0.002 0.000 1.230 78 F HN 0.379 nan 8.300 nan 0.000 0.484 79 F N -0.036 119.990 119.950 0.126 0.000 2.724 79 F HA 0.813 5.340 4.527 0.000 0.000 0.310 79 F C 0.431 176.265 175.800 0.056 0.000 1.107 79 F CA -0.693 57.355 58.000 0.080 0.000 1.218 79 F CB 0.008 39.032 39.000 0.040 0.000 1.042 79 F HN 0.441 nan 8.300 nan 0.000 0.540 80 G N 0.397 109.091 108.800 -0.177 0.000 2.325 80 G HA2 0.249 4.209 3.960 0.000 0.000 0.295 80 G HA3 0.249 4.209 3.960 0.000 0.000 0.295 80 G C -1.711 173.086 174.900 -0.171 0.000 1.274 80 G CA -1.328 43.689 45.100 -0.139 0.000 0.857 80 G HN 0.073 nan 8.290 nan 0.000 0.499 81 K N 0.708 121.012 120.400 -0.160 0.000 2.326 81 K HA 0.484 4.804 4.320 0.000 0.000 0.275 81 K C 0.843 177.285 176.600 -0.264 0.000 1.018 81 K CA 0.252 56.435 56.287 -0.173 0.000 0.962 81 K CB 0.888 33.298 32.500 -0.150 0.000 0.953 81 K HN 0.718 nan 8.250 nan 0.000 0.475 82 T N 0.465 114.838 114.554 -0.302 0.000 2.874 82 T HA 0.356 4.706 4.350 0.000 0.000 0.281 82 T C -2.259 172.055 174.700 -0.644 0.000 0.994 82 T CA -1.995 59.759 62.100 -0.577 0.000 1.015 82 T CB 1.105 69.562 68.868 -0.685 0.000 1.028 82 T HN 0.198 nan 8.240 nan 0.000 0.523 86 D N 0.767 121.117 120.400 -0.083 0.000 2.840 86 D HA 0.386 5.026 4.640 0.000 0.000 0.277 86 D C 1.102 177.365 176.300 -0.060 0.000 1.066 86 D CA 0.836 54.794 54.000 -0.070 0.000 0.979 86 D CB -0.675 nan 40.800 nan 0.000 1.157 86 D HN 0.927 nan 8.370 nan 0.000 0.466 87 D N -0.794 119.574 120.400 -0.052 0.000 2.402 87 D HA 0.451 5.091 4.640 0.000 0.000 0.216 87 D C 0.695 176.968 176.300 -0.046 0.000 1.128 87 D CA 0.933 54.907 54.000 -0.043 0.000 0.833 87 D CB -0.007 40.773 40.800 -0.034 0.000 0.971 87 D HN 0.686 nan 8.370 nan 0.000 0.503 88 K N -1.455 118.909 120.400 -0.058 0.000 2.615 88 K HA 0.620 4.940 4.320 0.000 0.000 0.291 88 K C -1.422 175.128 176.600 -0.084 0.000 1.017 88 K CA -0.805 55.444 56.287 -0.063 0.000 0.882 88 K CB 0.282 32.747 32.500 -0.058 0.000 1.522 88 K HN 0.335 nan 8.250 nan 0.000 0.412 89 I N 1.587 122.100 120.570 -0.096 0.000 2.312 89 I HA 0.314 4.484 4.170 0.000 0.000 0.291 89 I C 0.144 176.167 176.117 -0.156 0.000 1.031 89 I CA -0.356 60.871 61.300 -0.122 0.000 1.293 89 I CB 1.283 39.210 38.000 -0.122 0.000 1.403 89 I HN 0.632 nan 8.210 nan 0.000 0.484 90 Q N 9.435 129.160 119.800 -0.126 0.000 2.339 90 Q HA 0.420 4.760 4.340 0.000 0.000 0.268 90 Q C -2.466 173.523 176.000 -0.018 0.000 1.027 90 Q CA -1.895 53.852 55.803 -0.093 0.000 0.759 90 Q CB 2.218 30.922 28.738 -0.057 0.000 1.244 90 Q HN 0.327 nan 8.270 nan 0.000 0.464 91 P HA 0.019 nan 4.420 nan 0.000 0.272 91 P C -0.111 177.263 177.300 0.124 0.000 1.240 91 P CA 0.188 63.345 63.100 0.095 0.000 0.791 91 P CB 1.028 32.700 31.700 -0.047 0.000 0.978 92 A N 2.097 124.943 122.820 0.043 0.000 1.908 92 A HA -0.066 4.254 4.320 0.000 0.000 0.218 92 A C 1.202 178.805 177.584 0.031 0.000 1.181 92 A CA 2.093 54.096 52.037 -0.056 0.000 0.627 92 A CB -1.008 17.639 19.000 -0.588 0.000 0.818 92 A HN 0.781 nan 8.150 nan 0.000 0.445 93 S N -3.255 112.498 115.700 0.088 0.000 2.720 93 S HA 0.704 5.174 4.470 0.000 0.000 0.287 93 S C -0.145 174.554 174.600 0.166 0.000 1.168 93 S CA -0.393 57.905 58.200 0.162 0.000 0.832 93 S CB 0.958 64.301 63.200 0.238 0.000 1.166 93 S HN 1.428 nan 8.310 nan 0.000 0.493 94 A N 0.664 123.557 122.820 0.122 0.000 2.587 94 A HA 0.490 4.810 4.320 0.000 0.000 0.235 94 A C 0.489 178.170 177.584 0.162 0.000 1.044 94 A CA 0.227 52.318 52.037 0.090 0.000 0.754 94 A CB -0.996 18.037 19.000 0.056 0.000 0.968 94 A HN 1.826 nan 8.150 nan 0.000 0.509 95 V N 0.656 120.637 119.914 0.112 0.000 2.815 95 V HA 0.614 4.734 4.120 0.000 0.000 0.314 95 V C -0.029 176.111 176.094 0.078 0.000 1.064 95 V CA -1.328 61.064 62.300 0.153 0.000 0.952 95 V CB 1.905 33.838 31.823 0.184 0.000 1.020 95 V HN 0.806 nan 8.190 nan 0.000 0.439 96 N N 2.172 120.930 118.700 0.097 0.000 2.401 96 N HA 0.285 5.025 4.740 0.000 0.000 0.255 96 N C -0.636 174.831 175.510 -0.072 0.000 1.110 96 N CA -0.104 52.940 53.050 -0.010 0.000 0.949 96 N CB 1.020 39.514 38.487 0.013 0.000 1.110 96 N HN 0.676 nan 8.380 nan 0.000 0.490 97 V N 6.542 126.373 119.914 -0.137 0.000 2.387 97 V HA 0.127 4.247 4.120 0.000 0.000 0.260 97 V C 1.461 177.386 176.094 -0.281 0.000 1.054 97 V CA -0.116 62.117 62.300 -0.112 0.000 0.967 97 V CB -0.021 31.767 31.823 -0.058 0.000 1.036 97 V HN 0.677 nan 8.190 nan 0.000 0.481 98 I N 1.974 122.425 120.570 -0.199 0.000 4.154 98 I HA 0.756 4.926 4.170 0.000 0.000 0.334 98 I C 0.670 176.805 176.117 0.031 0.000 1.371 98 I CA 0.131 61.274 61.300 -0.261 0.000 1.110 98 I CB 0.613 38.497 38.000 -0.192 0.000 1.085 98 I HN 0.613 nan 8.210 nan 0.000 0.398 99 G N 0.943 109.786 108.800 0.072 0.000 2.335 99 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 99 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 99 G C -2.040 172.946 174.900 0.144 0.000 1.261 99 G CA -0.654 44.523 45.100 0.127 0.000 0.871 99 G HN -0.033 nan 8.290 nan 0.000 0.491 100 K N -0.120 120.376 120.400 0.161 0.000 2.498 100 K HA 0.490 4.810 4.320 0.000 0.000 0.254 100 K C -0.667 176.026 176.600 0.154 0.000 0.933 100 K CA -0.702 55.679 56.287 0.157 0.000 0.806 100 K CB 2.291 34.881 32.500 0.149 0.000 1.301 100 K HN 0.509 nan 8.250 nan 0.000 0.432 101 I N 2.851 123.514 120.570 0.155 0.000 2.517 101 I HA -0.051 4.119 4.170 0.000 0.000 0.285 101 I C 1.623 177.810 176.117 0.117 0.000 1.106 101 I CA -0.004 61.381 61.300 0.141 0.000 1.402 101 I CB 0.491 38.582 38.000 0.151 0.000 1.399 101 I HN 0.393 nan 8.210 nan 0.000 0.535 102 V N 1.401 121.377 119.914 0.104 0.000 3.635 102 V HA 0.367 4.487 4.120 0.000 0.000 0.266 102 V C 0.420 176.555 176.094 0.068 0.000 1.316 102 V CA 0.215 62.566 62.300 0.086 0.000 1.060 102 V CB -0.011 31.865 31.823 0.088 0.000 0.820 102 V HN 0.806 nan 8.190 nan 0.000 0.447 103 E N -0.430 119.810 120.200 0.066 0.000 2.335 103 E HA 0.531 4.881 4.350 0.000 0.000 0.280 103 E C 0.282 176.912 176.600 0.049 0.000 0.918 103 E CA 0.100 56.530 56.400 0.050 0.000 0.765 103 E CB 1.661 31.387 29.700 0.044 0.000 1.218 103 E HN 0.575 nan 8.360 nan 0.000 0.425 104 G N 2.864 111.684 108.800 0.034 0.000 2.141 104 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 104 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 104 G C 0.606 175.501 174.900 -0.008 0.000 0.984 104 G CA 0.330 45.442 45.100 0.019 0.000 0.660 104 G HN 0.520 nan 8.290 nan 0.000 0.525 105 L N 0.582 121.809 121.223 0.007 0.000 2.013 105 L HA 0.003 4.343 4.340 0.000 0.000 0.212 105 L C 2.567 179.389 176.870 -0.082 0.000 1.073 105 L CA 2.888 57.724 54.840 -0.007 0.000 0.753 105 L CB -0.112 41.981 42.059 0.057 0.000 0.890 105 L HN 0.295 nan 8.230 nan 0.000 0.432 106 E N -0.554 119.619 120.200 -0.045 0.000 2.204 106 E HA -0.203 4.147 4.350 0.000 0.000 0.194 106 E C 1.822 178.353 176.600 -0.115 0.000 0.989 106 E CA 1.052 57.416 56.400 -0.061 0.000 0.824 106 E CB -0.346 29.343 29.700 -0.018 0.000 0.756 106 E HN 0.574 nan 8.360 nan 0.000 0.477 107 D N 0.589 120.923 120.400 -0.110 0.000 2.263 107 D HA -0.088 4.552 4.640 0.000 0.000 0.208 107 D C 1.891 178.033 176.300 -0.262 0.000 0.971 107 D CA 0.427 54.351 54.000 -0.128 0.000 0.867 107 D CB -0.086 40.679 40.800 -0.058 0.000 0.929 107 D HN 0.157 nan 8.370 nan 0.000 0.492 108 L N 0.080 121.041 121.223 -0.437 0.000 2.201 108 L HA -0.150 4.190 4.340 0.000 0.000 0.212 108 L C 2.279 178.627 176.870 -0.871 0.000 1.105 108 L CA 0.755 55.103 54.840 -0.820 0.000 0.775 108 L CB -0.257 41.036 42.059 -1.276 0.000 0.913 108 L HN -0.064 nan 8.230 nan 0.000 0.440 109 K N -0.025 120.027 120.400 -0.581 0.000 2.360 109 K HA -0.116 4.204 4.320 0.000 0.000 0.201 109 K C 1.785 178.313 176.600 -0.121 0.000 1.046 109 K CA 0.883 57.064 56.287 -0.178 0.000 0.945 109 K CB -0.423 32.060 32.500 -0.029 0.000 0.750 109 K HN 0.505 nan 8.250 nan 0.000 0.464 110 K N -0.102 120.191 120.400 -0.178 0.000 2.400 110 K HA 0.152 4.472 4.320 0.000 0.000 0.194 110 K C 0.344 176.857 176.600 -0.145 0.000 1.033 110 K CA 0.136 56.348 56.287 -0.125 0.000 1.021 110 K CB 0.135 32.571 32.500 -0.107 0.000 0.808 110 K HN 0.160 nan 8.250 nan 0.000 0.505 111 I N 2.312 122.742 120.570 -0.233 0.000 2.395 111 I HA 0.124 4.294 4.170 0.000 0.000 0.289 111 I C 0.069 176.094 176.117 -0.153 0.000 1.023 111 I CA -0.378 60.757 61.300 -0.275 0.000 1.350 111 I CB 0.859 38.508 38.000 -0.586 0.000 1.409 111 I HN -0.086 nan 8.210 nan 0.000 0.507 112 K N 3.653 123.989 120.400 -0.106 0.000 2.118 112 K HA 0.319 4.639 4.320 0.000 0.000 0.254 112 K C -0.664 175.905 176.600 -0.051 0.000 0.961 112 K CA -0.766 55.488 56.287 -0.056 0.000 0.876 112 K CB 0.949 33.428 32.500 -0.036 0.000 1.077 112 K HN 0.418 nan 8.250 nan 0.000 0.440 113 D N 0.441 120.822 120.400 -0.032 0.000 2.525 113 D HA 0.112 4.752 4.640 0.000 0.000 0.235 113 D C 1.156 177.438 176.300 -0.029 0.000 1.137 113 D CA 2.112 56.090 54.000 -0.036 0.000 0.868 113 D CB 0.444 41.234 40.800 -0.017 0.000 1.180 113 D HN 0.716 nan 8.370 nan 0.000 0.465 114 G N 1.464 110.245 108.800 -0.032 0.000 2.217 114 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 114 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 114 G C 0.216 175.110 174.900 -0.011 0.000 0.990 114 G CA -0.174 44.916 45.100 -0.018 0.000 0.627 114 G HN 0.576 nan 8.290 nan 0.000 0.522 115 E N 1.321 121.515 120.200 -0.010 0.000 2.442 115 E HA 0.265 4.615 4.350 0.000 0.000 0.262 115 E C 0.429 177.040 176.600 0.019 0.000 1.004 115 E CA 0.341 56.748 56.400 0.011 0.000 0.928 115 E CB 0.447 30.161 29.700 0.022 0.000 0.937 115 E HN 0.399 nan 8.360 nan 0.000 0.446 116 K N 1.082 121.484 120.400 0.003 0.000 2.295 116 K HA 0.251 4.571 4.320 0.000 0.000 0.270 116 K C -0.486 176.075 176.600 -0.066 0.000 1.011 116 K CA -0.262 56.002 56.287 -0.038 0.000 0.953 116 K CB 1.173 33.643 32.500 -0.049 0.000 0.956 116 K HN 0.149 nan 8.250 nan 0.000 0.477 117 V N 1.400 121.189 119.914 -0.208 0.000 2.735 117 V HA 0.689 4.809 4.120 0.000 0.000 0.310 117 V C -1.364 174.455 176.094 -0.460 0.000 1.061 117 V CA -0.597 61.444 62.300 -0.432 0.000 0.913 117 V CB 1.712 33.098 31.823 -0.729 0.000 1.005 117 V HN 0.870 nan 8.190 nan 0.000 0.428 118 A N 5.693 128.226 122.820 -0.478 0.000 2.304 118 A HA 0.810 5.130 4.320 0.000 0.000 0.323 118 A C -0.905 176.357 177.584 -0.537 0.000 1.195 118 A CA -0.507 51.272 52.037 -0.430 0.000 0.826 118 A CB 1.490 20.312 19.000 -0.296 0.000 1.184 118 A HN 0.996 nan 8.150 nan 0.000 0.496 119 V N 4.402 123.935 119.914 -0.635 0.000 2.347 119 V HA 0.583 4.703 4.120 0.000 0.000 0.280 119 V C -0.155 175.612 176.094 -0.546 0.000 1.021 119 V CA -0.599 61.295 62.300 -0.677 0.000 0.847 119 V CB 0.882 32.007 31.823 -1.164 0.000 0.990 119 V HN 0.924 nan 8.190 nan 0.000 0.444 120 R N 2.832 123.091 120.500 -0.401 0.000 2.771 120 R HA 0.533 4.873 4.340 0.000 0.000 0.274 120 R C -1.104 175.032 176.300 -0.274 0.000 0.987 120 R CA -0.866 55.020 56.100 -0.357 0.000 0.908 120 R CB 1.830 32.003 30.300 -0.212 0.000 1.213 120 R HN 0.472 nan 8.270 nan 0.000 0.468 121 F N 1.052 120.980 119.950 -0.037 0.000 2.572 121 F HA 0.229 4.756 4.527 0.000 0.000 0.370 121 F C 1.433 177.224 175.800 -0.016 0.000 1.103 121 F CA 0.077 58.071 58.000 -0.011 0.000 1.286 121 F CB 0.079 39.080 39.000 0.001 0.000 1.105 121 F HN 0.532 nan 8.300 nan 0.000 0.583 122 A N 2.446 125.377 122.820 0.186 0.000 2.257 122 A HA 0.611 4.931 4.320 0.000 0.000 0.290 122 A C 0.443 178.083 177.584 0.094 0.000 1.201 122 A CA -0.504 51.592 52.037 0.099 0.000 0.863 122 A CB 0.104 19.149 19.000 0.076 0.000 1.256 122 A HN 0.670 nan 8.150 nan 0.000 0.506 123 S N 0.000 115.735 115.700 0.058 0.000 2.498 123 S HA 0.000 4.470 4.470 0.000 0.000 0.327 123 S CA 0.000 58.225 58.200 0.043 0.000 1.107 123 S CB 0.000 63.217 63.200 0.029 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517