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 1jfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAHSLRcNLT IKDPTPADPL WYEAKcFVGE ILILHLSNIN KTMTSGDPGE DATA SEQUENCE TANATEVKKc LTQPLKNLCQ KLRNKVSNTK VDTHKTNGYP HLQVTMIYPQ DATA SEQUENCE SQGRTPSATW EFNISDSYFF TFYTENMSWR SANDESGVIM NKWKDDGEFV DATA SEQUENCE KQLKFLIHEc SQKMDEFLKQ SKEK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.222 176.300 -0.130 0.000 2.045 1 D CA 0.000 53.935 54.000 -0.108 0.000 0.868 1 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 2 A N 0.834 123.533 122.820 -0.202 0.000 2.908 2 A HA 0.451 4.771 4.320 -0.000 0.000 0.272 2 A C -1.851 175.479 177.584 -0.424 0.000 1.010 2 A CA -0.517 51.389 52.037 -0.218 0.000 0.545 2 A CB 0.532 19.461 19.000 -0.119 0.000 1.617 2 A HN 0.605 nan 8.150 nan 0.000 0.770 3 H N -0.807 118.227 119.070 -0.059 0.000 2.990 3 H HA 0.780 5.336 4.556 -0.000 0.000 0.343 3 H C -0.800 174.495 175.328 -0.054 0.000 1.270 3 H CA 0.287 56.307 56.048 -0.047 0.000 1.118 3 H CB 1.963 31.704 29.762 -0.034 0.000 1.861 3 H HN 1.152 nan 8.280 nan 0.000 0.544 4 S N 0.518 116.297 115.700 0.130 0.000 2.599 4 S HA 0.471 4.941 4.470 -0.000 0.000 0.287 4 S C -0.584 174.082 174.600 0.110 0.000 1.105 4 S CA -0.998 57.228 58.200 0.043 0.000 0.899 4 S CB 2.146 65.328 63.200 -0.030 0.000 1.100 4 S HN 0.495 nan 8.310 nan 0.000 0.482 5 L N 1.816 123.130 121.223 0.151 0.000 2.313 5 L HA 0.502 4.842 4.340 -0.000 0.000 0.282 5 L C -0.407 176.523 176.870 0.100 0.000 1.092 5 L CA -0.427 54.518 54.840 0.176 0.000 0.831 5 L CB 0.321 42.524 42.059 0.239 0.000 1.159 5 L HN 0.694 nan 8.230 nan 0.000 0.442 6 R N 4.263 124.823 120.500 0.101 0.000 2.387 6 R HA 0.505 4.845 4.340 -0.000 0.000 0.314 6 R C -1.225 175.110 176.300 0.057 0.000 0.958 6 R CA -0.591 55.545 56.100 0.060 0.000 0.846 6 R CB 1.633 31.989 30.300 0.094 0.000 1.147 6 R HN 0.594 nan 8.270 nan 0.000 0.447 7 c N 1.961 120.539 118.600 -0.037 0.000 2.493 7 c HA 0.454 5.024 4.570 -0.000 0.000 0.326 7 c C -0.258 173.824 174.090 -0.014 0.000 1.200 7 c CA -0.862 55.434 56.329 -0.054 0.000 1.739 7 c CB 1.174 43.632 42.510 -0.086 0.000 2.300 7 c HN 0.851 nan 8.230 nan 0.000 0.500 8 N N 1.902 120.605 118.700 0.006 0.000 2.491 8 N HA 0.571 5.311 4.740 -0.000 0.000 0.274 8 N C -1.551 173.982 175.510 0.039 0.000 1.023 8 N CA -0.603 52.473 53.050 0.043 0.000 0.902 8 N CB 1.143 39.691 38.487 0.102 0.000 1.267 8 N HN 0.309 nan 8.380 nan 0.000 0.503 9 L N 1.657 122.920 121.223 0.068 0.000 2.322 9 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 9 L C 0.229 177.151 176.870 0.086 0.000 1.036 9 L CA -0.189 54.707 54.840 0.093 0.000 0.807 9 L CB 1.606 43.747 42.059 0.136 0.000 1.226 9 L HN 0.464 nan 8.230 nan 0.000 0.433 10 T N 4.156 118.767 114.554 0.095 0.000 2.930 10 T HA 0.591 4.941 4.350 -0.000 0.000 0.313 10 T C -0.294 174.479 174.700 0.121 0.000 1.019 10 T CA -0.177 61.970 62.100 0.078 0.000 1.004 10 T CB 0.450 69.378 68.868 0.099 0.000 0.987 10 T HN 0.248 nan 8.240 nan 0.000 0.456 11 I N 4.611 125.244 120.570 0.105 0.000 2.362 11 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 11 I C 0.227 176.452 176.117 0.181 0.000 0.994 11 I CA -0.823 60.611 61.300 0.223 0.000 1.158 11 I CB 1.345 39.504 38.000 0.264 0.000 1.315 11 I HN 0.524 nan 8.210 nan 0.000 0.451 12 K N 3.625 124.193 120.400 0.281 0.000 2.149 12 K HA 0.670 4.990 4.320 -0.000 0.000 0.241 12 K C -1.401 175.363 176.600 0.273 0.000 1.083 12 K CA -1.050 55.402 56.287 0.276 0.000 0.885 12 K CB 0.846 33.525 32.500 0.298 0.000 1.374 12 K HN 0.139 nan 8.250 nan 0.000 0.511 13 D N 1.395 121.928 120.400 0.221 0.000 2.181 13 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 13 D C -2.172 174.244 176.300 0.194 0.000 1.020 13 D CA -1.744 52.367 54.000 0.184 0.000 0.891 13 D CB 1.102 42.001 40.800 0.165 0.000 1.187 13 D HN 0.229 nan 8.370 nan 0.000 0.443 14 P HA 0.162 nan 4.420 nan 0.000 0.291 14 P C -0.972 176.408 177.300 0.133 0.000 1.287 14 P CA -0.108 63.100 63.100 0.181 0.000 0.767 14 P CB 0.260 32.050 31.700 0.152 0.000 1.290 15 T N -6.822 107.798 114.554 0.111 0.000 3.864 15 T HA 0.085 4.435 4.350 -0.000 0.000 0.314 15 T C -2.770 171.975 174.700 0.075 0.000 0.726 15 T CA -0.853 61.300 62.100 0.089 0.000 0.952 15 T CB -0.665 68.257 68.868 0.090 0.000 1.294 15 T HN 0.095 nan 8.240 nan 0.000 0.455 16 P HA -0.057 nan 4.420 nan 0.000 0.229 16 P C 1.397 178.725 177.300 0.046 0.000 1.147 16 P CA 1.324 64.456 63.100 0.052 0.000 0.766 16 P CB -0.124 31.603 31.700 0.044 0.000 0.775 17 A N -1.456 121.394 122.820 0.050 0.000 1.997 17 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 17 A C 0.466 178.076 177.584 0.043 0.000 1.178 17 A CA 0.936 52.999 52.037 0.043 0.000 0.698 17 A CB 0.005 19.031 19.000 0.044 0.000 0.842 17 A HN 0.074 nan 8.150 nan 0.000 0.458 18 D N -1.634 118.798 120.400 0.054 0.000 2.934 18 D HA 0.193 4.833 4.640 -0.000 0.000 0.249 18 D C -2.169 174.176 176.300 0.076 0.000 1.293 18 D CA -0.809 53.224 54.000 0.055 0.000 0.812 18 D CB 1.638 42.472 40.800 0.057 0.000 1.439 18 D HN 0.020 nan 8.370 nan 0.000 0.555 19 P HA -0.202 nan 4.420 nan 0.000 0.214 19 P C 0.964 178.341 177.300 0.128 0.000 1.169 19 P CA 0.404 63.563 63.100 0.099 0.000 0.908 19 P CB 0.434 32.179 31.700 0.075 0.000 0.791 20 L N 1.835 123.088 121.223 0.051 0.000 2.906 20 L HA -0.121 4.218 4.340 -0.000 0.000 0.292 20 L C 1.445 178.372 176.870 0.095 0.000 1.130 20 L CA 0.122 54.946 54.840 -0.027 0.000 0.940 20 L CB -0.307 41.706 42.059 -0.076 0.000 1.336 20 L HN 0.291 nan 8.230 nan 0.000 0.469 21 W N 6.126 127.456 121.300 0.051 0.000 3.278 21 W HA 0.186 4.846 4.660 -0.000 0.000 0.308 21 W C -0.667 175.986 176.519 0.223 0.000 1.253 21 W CA -0.484 56.940 57.345 0.131 0.000 1.759 21 W CB -0.562 28.986 29.460 0.148 0.000 1.093 21 W HN 0.611 nan 8.180 nan 0.000 0.648 22 Y N -0.320 119.799 120.300 -0.301 0.000 2.573 22 Y HA 0.654 5.203 4.550 -0.000 0.000 0.328 22 Y C -1.807 173.942 175.900 -0.252 0.000 1.170 22 Y CA -1.745 56.158 58.100 -0.329 0.000 1.078 22 Y CB 0.764 38.768 38.460 -0.760 0.000 1.341 22 Y HN 0.042 nan 8.280 nan 0.000 0.459 23 E N 2.636 122.804 120.200 -0.053 0.000 2.363 23 E HA 0.789 5.139 4.350 -0.000 0.000 0.281 23 E C -2.038 174.576 176.600 0.023 0.000 0.953 23 E CA -0.929 55.414 56.400 -0.095 0.000 0.778 23 E CB 2.209 31.872 29.700 -0.062 0.000 1.220 23 E HN 1.224 nan 8.360 nan 0.000 0.431 24 A N 3.595 126.412 122.820 -0.004 0.000 2.486 24 A HA 0.733 5.053 4.320 -0.000 0.000 0.300 24 A C -1.398 176.071 177.584 -0.191 0.000 1.048 24 A CA -0.722 51.293 52.037 -0.037 0.000 0.696 24 A CB 1.672 20.694 19.000 0.036 0.000 1.278 24 A HN 0.443 nan 8.150 nan 0.000 0.405 25 K N 0.802 121.038 120.400 -0.273 0.000 2.535 25 K HA 0.530 4.850 4.320 -0.000 0.000 0.250 25 K C -1.749 174.466 176.600 -0.641 0.000 0.948 25 K CA -0.398 55.541 56.287 -0.580 0.000 0.796 25 K CB 2.057 34.117 32.500 -0.734 0.000 1.216 25 K HN 0.709 nan 8.250 nan 0.000 0.432 26 c N 3.522 121.725 118.600 -0.662 0.000 2.319 26 c HA 0.664 5.234 4.570 -0.000 0.000 0.323 26 c C -0.801 173.005 174.090 -0.473 0.000 1.277 26 c CA -0.951 55.128 56.329 -0.416 0.000 1.517 26 c CB -0.804 41.581 42.510 -0.209 0.000 2.206 26 c HN 0.655 nan 8.230 nan 0.000 0.486 27 F N 1.381 121.320 119.950 -0.017 0.000 2.593 27 F HA 0.722 5.249 4.527 -0.000 0.000 0.320 27 F C -0.252 175.563 175.800 0.026 0.000 1.060 27 F CA -1.415 56.587 58.000 0.003 0.000 0.940 27 F CB 0.971 39.956 39.000 -0.025 0.000 1.268 27 F HN 0.140 nan 8.300 nan 0.000 0.475 28 V N 1.820 121.886 119.914 0.254 0.000 2.325 28 V HA 0.616 4.735 4.120 -0.000 0.000 0.280 28 V C 0.518 176.531 176.094 -0.135 0.000 1.016 28 V CA 0.081 62.444 62.300 0.104 0.000 0.818 28 V CB 0.280 32.204 31.823 0.167 0.000 1.019 28 V HN 1.205 nan 8.190 nan 0.000 0.434 29 G N 5.264 113.878 108.800 -0.310 0.000 2.889 29 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.308 29 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.308 29 G C 0.620 175.377 174.900 -0.239 0.000 1.248 29 G CA 0.872 45.638 45.100 -0.556 0.000 0.982 29 G HN 0.597 nan 8.290 nan 0.000 0.571 30 E N 0.303 120.407 120.200 -0.160 0.000 2.453 30 E HA 0.292 4.641 4.350 -0.000 0.000 0.211 30 E C 0.797 177.434 176.600 0.062 0.000 0.897 30 E CA -0.031 56.322 56.400 -0.077 0.000 1.063 30 E CB 0.543 30.203 29.700 -0.067 0.000 1.080 30 E HN 0.623 nan 8.360 nan 0.000 0.512 31 I N 3.008 123.623 120.570 0.076 0.000 2.671 31 I HA -0.007 4.162 4.170 -0.000 0.000 0.285 31 I C 0.379 176.637 176.117 0.235 0.000 1.148 31 I CA 0.084 61.476 61.300 0.152 0.000 1.386 31 I CB -0.023 38.079 38.000 0.170 0.000 1.406 31 I HN 0.060 nan 8.210 nan 0.000 0.540 32 L N 6.757 128.104 121.223 0.206 0.000 2.464 32 L HA 0.292 4.632 4.340 -0.000 0.000 0.264 32 L C 0.675 177.547 176.870 0.004 0.000 1.199 32 L CA 0.322 55.227 54.840 0.108 0.000 0.818 32 L CB 1.258 43.371 42.059 0.089 0.000 1.102 32 L HN 0.718 nan 8.230 nan 0.000 0.473 33 I N 1.508 122.004 120.570 -0.124 0.000 3.626 33 I HA 0.137 4.307 4.170 -0.000 0.000 0.256 33 I C -0.316 175.707 176.117 -0.156 0.000 1.105 33 I CA -0.295 60.903 61.300 -0.171 0.000 1.656 33 I CB 0.489 38.337 38.000 -0.252 0.000 1.672 33 I HN 0.323 nan 8.210 nan 0.000 0.421 34 L N 0.713 121.824 121.223 -0.187 0.000 2.331 34 L HA 0.443 4.782 4.340 -0.000 0.000 0.275 34 L C -0.957 175.844 176.870 -0.114 0.000 1.022 34 L CA -0.359 54.401 54.840 -0.134 0.000 0.812 34 L CB 1.812 43.789 42.059 -0.138 0.000 1.257 34 L HN 0.279 nan 8.230 nan 0.000 0.435 35 H N 3.865 122.844 119.070 -0.152 0.000 3.287 35 H HA 0.461 5.017 4.556 -0.000 0.000 0.329 35 H C -1.661 173.602 175.328 -0.109 0.000 1.130 35 H CA -0.616 55.345 56.048 -0.145 0.000 1.593 35 H CB 0.924 30.609 29.762 -0.128 0.000 1.916 35 H HN 0.399 nan 8.280 nan 0.000 0.503 36 L N 3.129 124.448 121.223 0.160 0.000 2.286 36 L HA 0.722 5.062 4.340 -0.000 0.000 0.265 36 L C -0.202 176.632 176.870 -0.060 0.000 1.012 36 L CA -0.749 54.125 54.840 0.057 0.000 0.818 36 L CB 2.054 44.174 42.059 0.102 0.000 1.337 36 L HN 0.727 nan 8.230 nan 0.000 0.438 37 S N -1.540 113.966 115.700 -0.324 0.000 2.688 37 S HA 0.106 4.576 4.470 -0.000 0.000 0.266 37 S C -0.637 173.442 174.600 -0.869 0.000 1.061 37 S CA -0.441 57.231 58.200 -0.881 0.000 0.844 37 S CB 0.586 63.505 63.200 -0.468 0.000 1.103 37 S HN 0.779 nan 8.310 nan 0.000 0.471 38 N N 0.221 118.294 118.700 -1.045 0.000 2.398 38 N HA 0.170 4.910 4.740 -0.000 0.000 0.188 38 N C 1.121 176.516 175.510 -0.192 0.000 1.122 38 N CA -0.430 52.363 53.050 -0.428 0.000 0.866 38 N CB -0.053 38.226 38.487 -0.347 0.000 0.970 38 N HN 0.408 nan 8.380 nan 0.000 0.462 39 I N 1.104 121.544 120.570 -0.217 0.000 4.591 39 I HA 0.032 4.202 4.170 -0.000 0.000 0.141 39 I C 0.994 177.064 176.117 -0.079 0.000 0.985 39 I CA 0.559 61.789 61.300 -0.117 0.000 1.386 39 I CB -0.559 37.369 38.000 -0.120 0.000 1.243 39 I HN 0.261 nan 8.210 nan 0.000 0.449 40 N N -0.071 118.580 118.700 -0.081 0.000 3.379 40 N HA 0.300 5.040 4.740 -0.000 0.000 0.350 40 N C -1.010 174.459 175.510 -0.069 0.000 1.553 40 N CA -0.476 52.538 53.050 -0.059 0.000 0.712 40 N CB 1.769 40.232 38.487 -0.040 0.000 1.880 40 N HN 0.260 nan 8.380 nan 0.000 0.648 41 K N -0.973 119.397 120.400 -0.051 0.000 2.238 41 K HA 0.770 5.090 4.320 -0.000 0.000 0.239 41 K C -0.612 175.960 176.600 -0.046 0.000 0.987 41 K CA -0.466 55.791 56.287 -0.049 0.000 0.857 41 K CB 1.955 34.435 32.500 -0.034 0.000 1.154 41 K HN 0.577 nan 8.250 nan 0.000 0.439 42 T N -0.702 113.824 114.554 -0.046 0.000 3.513 42 T HA 0.109 4.459 4.350 -0.000 0.000 0.110 42 T C -0.997 173.681 174.700 -0.036 0.000 0.537 42 T CA -0.274 61.803 62.100 -0.039 0.000 0.691 42 T CB -0.409 68.431 68.868 -0.046 0.000 0.718 42 T HN 0.673 nan 8.240 nan 0.000 0.218 43 M N 2.364 121.939 119.600 -0.043 0.000 4.042 43 M HA -0.025 4.455 4.480 -0.000 0.000 0.157 43 M C -0.655 175.627 176.300 -0.029 0.000 1.531 43 M CA 0.391 55.668 55.300 -0.039 0.000 1.096 43 M CB -0.955 31.625 32.600 -0.033 0.000 1.346 43 M HN 0.721 nan 8.290 nan 0.000 0.196 44 T N 1.297 115.833 114.554 -0.031 0.000 2.867 44 T HA 0.896 5.246 4.350 -0.000 0.000 0.282 44 T C 0.201 174.894 174.700 -0.011 0.000 1.000 44 T CA -0.096 61.992 62.100 -0.020 0.000 1.042 44 T CB 1.926 70.781 68.868 -0.021 0.000 0.973 44 T HN 1.160 nan 8.240 nan 0.000 0.465 45 S N 0.702 116.399 115.700 -0.005 0.000 2.568 45 S HA 0.760 5.229 4.470 -0.000 0.000 0.293 45 S C 0.574 175.177 174.600 0.006 0.000 1.089 45 S CA -0.360 57.841 58.200 0.001 0.000 0.945 45 S CB 1.650 64.850 63.200 0.001 0.000 1.077 45 S HN 1.161 nan 8.310 nan 0.000 0.485 46 G N 0.130 108.937 108.800 0.011 0.000 3.146 46 G HA2 0.426 4.386 3.960 -0.000 0.000 0.238 46 G HA3 0.426 4.386 3.960 -0.000 0.000 0.238 46 G C 0.137 175.045 174.900 0.013 0.000 1.022 46 G CA 0.087 45.195 45.100 0.012 0.000 0.880 46 G HN 0.675 nan 8.290 nan 0.000 0.533 47 D N -1.259 119.150 120.400 0.015 0.000 2.082 47 D HA -0.062 4.578 4.640 -0.000 0.000 0.804 47 D C -0.877 175.435 176.300 0.020 0.000 0.317 47 D CA 0.501 54.511 54.000 0.016 0.000 1.296 47 D CB -0.719 40.091 40.800 0.017 0.000 1.150 47 D HN 0.280 nan 8.370 nan 0.000 0.349 48 P HA 0.257 nan 4.420 nan 0.000 0.251 48 P C 1.306 178.620 177.300 0.024 0.000 1.289 48 P CA 2.007 65.126 63.100 0.032 0.000 0.676 48 P CB -0.223 31.504 31.700 0.044 0.000 1.294 49 G N -0.723 108.088 108.800 0.020 0.000 2.328 49 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 49 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 49 G C 0.849 175.748 174.900 -0.002 0.000 1.014 49 G CA 1.130 46.232 45.100 0.004 0.000 0.620 49 G HN 0.571 nan 8.290 nan 0.000 0.530 50 E N -1.897 118.311 120.200 0.013 0.000 2.949 50 E HA 0.339 4.689 4.350 -0.000 0.000 0.182 50 E C 1.239 177.859 176.600 0.034 0.000 1.154 50 E CA 0.447 56.854 56.400 0.011 0.000 1.205 50 E CB -0.164 29.545 29.700 0.014 0.000 1.865 50 E HN 0.713 nan 8.360 nan 0.000 0.516 51 T N 0.711 115.302 114.554 0.063 0.000 3.622 51 T HA -0.305 4.045 4.350 -0.000 0.000 0.380 51 T C 1.075 175.841 174.700 0.111 0.000 0.764 51 T CA 1.218 63.384 62.100 0.110 0.000 1.908 51 T CB -1.668 67.320 68.868 0.199 0.000 1.771 51 T HN 0.652 nan 8.240 nan 0.000 0.706 52 A N 1.274 124.129 122.820 0.058 0.000 1.532 52 A HA -0.439 3.880 4.320 -0.000 0.000 0.351 52 A C 1.888 179.496 177.584 0.040 0.000 4.452 52 A CA 3.216 55.277 52.037 0.039 0.000 0.928 52 A CB -1.892 17.130 19.000 0.037 0.000 0.754 52 A HN 0.933 nan 8.150 nan 0.000 0.598 53 N N -0.750 118.015 118.700 0.107 0.000 2.459 53 N HA 0.177 4.917 4.740 -0.000 0.000 0.181 53 N C 1.820 177.314 175.510 -0.027 0.000 1.046 53 N CA 0.702 53.832 53.050 0.132 0.000 0.904 53 N CB -0.183 38.490 38.487 0.310 0.000 0.964 53 N HN 0.718 nan 8.380 nan 0.000 0.444 54 A N 0.429 123.162 122.820 -0.144 0.000 1.935 54 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 54 A C 2.211 179.625 177.584 -0.283 0.000 1.178 54 A CA 1.009 52.733 52.037 -0.522 0.000 0.640 54 A CB -0.474 18.277 19.000 -0.415 0.000 0.825 54 A HN 0.104 nan 8.150 nan 0.000 0.447 55 T N -0.071 114.400 114.554 -0.139 0.000 2.995 55 T HA -0.060 4.289 4.350 -0.000 0.000 0.269 55 T C 1.753 176.398 174.700 -0.092 0.000 1.091 55 T CA 1.197 63.239 62.100 -0.097 0.000 1.128 55 T CB -0.080 68.757 68.868 -0.052 0.000 0.891 55 T HN 0.400 nan 8.240 nan 0.000 0.492 56 E N 0.751 120.898 120.200 -0.090 0.000 2.028 56 E HA -0.030 4.319 4.350 -0.000 0.000 0.190 56 E C 2.474 179.017 176.600 -0.096 0.000 0.984 56 E CA 0.763 57.122 56.400 -0.069 0.000 0.800 56 E CB -0.317 29.361 29.700 -0.036 0.000 0.758 56 E HN 0.289 nan 8.360 nan 0.000 0.448 57 V N 1.564 121.387 119.914 -0.153 0.000 2.427 57 V HA -0.224 3.895 4.120 -0.000 0.000 0.248 57 V C 2.505 178.501 176.094 -0.164 0.000 1.051 57 V CA 1.794 63.991 62.300 -0.172 0.000 1.048 57 V CB -0.419 31.241 31.823 -0.272 0.000 0.666 57 V HN 0.188 nan 8.190 nan 0.000 0.456 58 K N 0.683 120.973 120.400 -0.183 0.000 2.032 58 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 58 K C 2.157 178.703 176.600 -0.090 0.000 1.048 58 K CA 1.758 57.961 56.287 -0.140 0.000 0.927 58 K CB -0.171 32.248 32.500 -0.135 0.000 0.712 58 K HN 0.390 nan 8.250 nan 0.000 0.441 59 K N -0.117 120.236 120.400 -0.078 0.000 2.097 59 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 59 K C 2.407 178.980 176.600 -0.046 0.000 1.049 59 K CA 1.289 57.544 56.287 -0.053 0.000 0.933 59 K CB -0.361 32.112 32.500 -0.046 0.000 0.717 59 K HN 0.286 nan 8.250 nan 0.000 0.442 60 c N 1.100 119.665 118.600 -0.057 0.000 2.453 60 c HA -0.035 4.535 4.570 -0.000 0.000 0.277 60 c C 2.403 176.471 174.090 -0.037 0.000 1.262 60 c CA 0.609 56.909 56.329 -0.049 0.000 1.718 60 c CB -0.849 41.622 42.510 -0.064 0.000 2.031 60 c HN 0.385 nan 8.230 nan 0.000 0.480 61 L N 0.228 121.422 121.223 -0.049 0.000 2.109 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 61 L C 2.690 179.554 176.870 -0.011 0.000 1.086 61 L CA 1.788 56.610 54.840 -0.030 0.000 0.760 61 L CB -1.298 40.729 42.059 -0.053 0.000 0.910 61 L HN 0.357 nan 8.230 nan 0.000 0.437 62 T N -0.621 113.920 114.554 -0.021 0.000 2.531 62 T HA -0.320 4.030 4.350 -0.000 0.000 0.261 62 T C 1.902 176.606 174.700 0.006 0.000 1.141 62 T CA 1.701 63.798 62.100 -0.006 0.000 1.176 62 T CB -0.272 68.589 68.868 -0.012 0.000 0.863 62 T HN 0.262 nan 8.240 nan 0.000 0.424 63 Q N 0.315 120.118 119.800 0.005 0.000 2.020 63 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 63 Q C -0.102 175.908 176.000 0.016 0.000 0.982 63 Q CA 1.741 57.550 55.803 0.010 0.000 0.838 63 Q CB -1.667 27.077 28.738 0.010 0.000 0.899 63 Q HN 0.451 nan 8.270 nan 0.000 0.423 64 P HA -0.183 nan 4.420 nan 0.000 0.217 64 P C 1.559 178.887 177.300 0.047 0.000 1.148 64 P CA 1.231 64.360 63.100 0.048 0.000 0.834 64 P CB -0.122 31.620 31.700 0.070 0.000 0.783 65 L N -0.561 120.689 121.223 0.045 0.000 2.044 65 L HA -0.104 4.235 4.340 -0.000 0.000 0.205 65 L C 2.813 179.679 176.870 -0.007 0.000 1.075 65 L CA 1.621 56.492 54.840 0.051 0.000 0.747 65 L CB -0.671 41.419 42.059 0.052 0.000 0.903 65 L HN -0.072 nan 8.230 nan 0.000 0.435 66 K N -0.057 120.324 120.400 -0.032 0.000 2.063 66 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 66 K C 1.803 178.329 176.600 -0.124 0.000 1.048 66 K CA 1.471 57.684 56.287 -0.122 0.000 0.928 66 K CB -0.205 32.260 32.500 -0.058 0.000 0.713 66 K HN 0.324 nan 8.250 nan 0.000 0.442 67 N N 1.038 119.712 118.700 -0.043 0.000 2.309 67 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 67 N C 1.746 177.247 175.510 -0.015 0.000 1.018 67 N CA 0.728 53.767 53.050 -0.019 0.000 0.876 67 N CB -0.081 38.410 38.487 0.006 0.000 0.972 67 N HN 0.172 nan 8.380 nan 0.000 0.434 68 L N 0.328 121.541 121.223 -0.016 0.000 2.072 68 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 68 L C 1.938 178.823 176.870 0.026 0.000 1.079 68 L CA 0.996 55.836 54.840 0.001 0.000 0.752 68 L CB -0.162 41.897 42.059 0.001 0.000 0.906 68 L HN 0.192 nan 8.230 nan 0.000 0.436 69 C N -0.972 118.309 119.300 -0.031 0.000 2.425 69 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 69 C C 2.731 177.792 174.990 0.118 0.000 1.280 69 C CA 0.307 59.312 59.018 -0.022 0.000 1.744 69 C CB -0.791 26.734 27.740 -0.358 0.000 1.989 69 C HN 0.559 nan 8.230 nan 0.000 0.491 70 Q N 1.427 121.265 119.800 0.063 0.000 2.020 70 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 70 Q C 2.380 178.407 176.000 0.045 0.000 0.982 70 Q CA 1.596 57.487 55.803 0.147 0.000 0.838 70 Q CB -0.405 28.374 28.738 0.068 0.000 0.899 70 Q HN 0.494 nan 8.270 nan 0.000 0.423 71 K N 0.698 121.109 120.400 0.018 0.000 2.020 71 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 71 K C 2.260 178.816 176.600 -0.074 0.000 1.050 71 K CA 1.175 57.451 56.287 -0.018 0.000 0.929 71 K CB -0.669 31.856 32.500 0.041 0.000 0.714 71 K HN 0.281 nan 8.250 nan 0.000 0.443 72 L N 0.595 121.813 121.223 -0.007 0.000 2.275 72 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 72 L C 2.669 179.523 176.870 -0.027 0.000 1.119 72 L CA 0.701 55.509 54.840 -0.053 0.000 0.790 72 L CB -0.349 41.783 42.059 0.122 0.000 0.919 72 L HN 0.163 nan 8.230 nan 0.000 0.443 73 R N 0.695 121.220 120.500 0.041 0.000 2.148 73 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 73 R C 1.532 177.761 176.300 -0.118 0.000 1.103 73 R CA 1.143 57.242 56.100 -0.002 0.000 0.983 73 R CB -0.053 30.155 30.300 -0.153 0.000 0.874 73 R HN 0.510 nan 8.270 nan 0.000 0.451 74 N N 0.450 119.059 118.700 -0.152 0.000 2.387 74 N HA -0.095 4.645 4.740 -0.000 0.000 0.176 74 N C 1.557 176.938 175.510 -0.215 0.000 1.022 74 N CA 0.542 53.489 53.050 -0.173 0.000 0.883 74 N CB -0.133 38.254 38.487 -0.166 0.000 1.019 74 N HN 0.018 nan 8.380 nan 0.000 0.435 75 K N 1.392 121.593 120.400 -0.331 0.000 2.103 75 K HA 0.018 4.337 4.320 -0.000 0.000 0.207 75 K C 1.804 178.198 176.600 -0.345 0.000 1.048 75 K CA 0.683 56.615 56.287 -0.591 0.000 0.930 75 K CB -0.306 31.525 32.500 -1.115 0.000 0.716 75 K HN -0.084 nan 8.250 nan 0.000 0.444 76 V N -0.489 119.344 119.914 -0.136 0.000 2.446 76 V HA -0.107 4.012 4.120 -0.000 0.000 0.244 76 V C 1.859 177.980 176.094 0.045 0.000 1.039 76 V CA 1.682 64.036 62.300 0.091 0.000 1.045 76 V CB 0.022 31.932 31.823 0.145 0.000 0.681 76 V HN 0.283 nan 8.190 nan 0.000 0.459 77 S N 0.378 116.069 115.700 -0.015 0.000 2.423 77 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 77 S C 1.803 176.385 174.600 -0.031 0.000 1.014 77 S CA 1.341 59.530 58.200 -0.019 0.000 0.965 77 S CB -0.369 62.800 63.200 -0.053 0.000 0.785 77 S HN 0.598 nan 8.310 nan 0.000 0.495 78 N N 0.924 119.589 118.700 -0.058 0.000 2.409 78 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 78 N C 0.070 175.559 175.510 -0.035 0.000 1.032 78 N CA 0.585 53.596 53.050 -0.065 0.000 0.898 78 N CB -0.053 38.367 38.487 -0.111 0.000 0.971 78 N HN 0.171 nan 8.380 nan 0.000 0.441 79 T N 1.218 115.774 114.554 0.004 0.000 2.884 79 T HA 0.173 4.522 4.350 -0.000 0.000 0.298 79 T C -0.094 174.591 174.700 -0.026 0.000 0.998 79 T CA 0.017 62.128 62.100 0.019 0.000 1.124 79 T CB 0.792 69.728 68.868 0.112 0.000 0.931 79 T HN 0.042 nan 8.240 nan 0.000 0.531 80 K N 2.528 122.891 120.400 -0.061 0.000 2.185 80 K HA 0.576 4.895 4.320 -0.000 0.000 0.269 80 K C 0.339 176.871 176.600 -0.113 0.000 0.987 80 K CA -0.744 55.505 56.287 -0.063 0.000 0.865 80 K CB 1.385 33.852 32.500 -0.054 0.000 1.090 80 K HN 0.423 nan 8.250 nan 0.000 0.450 81 V N -0.992 118.877 119.914 -0.074 0.000 5.546 81 V HA 0.388 4.508 4.120 -0.000 0.000 0.279 81 V C -0.047 176.068 176.094 0.034 0.000 1.521 81 V CA -0.183 62.069 62.300 -0.080 0.000 0.732 81 V CB 0.676 32.478 31.823 -0.036 0.000 1.397 81 V HN 0.626 nan 8.190 nan 0.000 0.420 82 D N -0.931 119.538 120.400 0.115 0.000 2.479 82 D HA 0.240 4.880 4.640 -0.000 0.000 0.216 82 D C 0.528 176.885 176.300 0.096 0.000 1.110 82 D CA 0.372 54.443 54.000 0.118 0.000 0.841 82 D CB 0.691 41.583 40.800 0.154 0.000 1.040 82 D HN 0.569 nan 8.370 nan 0.000 0.505 83 T N 0.597 115.189 114.554 0.063 0.000 2.882 83 T HA 0.111 4.461 4.350 -0.000 0.000 0.287 83 T C -0.350 174.347 174.700 -0.005 0.000 1.014 83 T CA -0.531 61.538 62.100 -0.052 0.000 1.049 83 T CB 0.474 69.323 68.868 -0.031 0.000 1.001 83 T HN 0.144 nan 8.240 nan 0.000 0.525 84 H N 2.523 121.668 119.070 0.124 0.000 2.668 84 H HA 0.324 4.880 4.556 -0.000 0.000 0.303 84 H C 0.286 175.559 175.328 -0.092 0.000 1.074 84 H CA -0.769 55.298 56.048 0.031 0.000 1.406 84 H CB 0.226 29.997 29.762 0.017 0.000 1.442 84 H HN 0.533 nan 8.280 nan 0.000 0.482 85 K N 1.879 122.224 120.400 -0.092 0.000 2.202 85 K HA 0.216 4.535 4.320 -0.000 0.000 0.264 85 K C -0.334 175.987 176.600 -0.464 0.000 1.010 85 K CA -0.539 55.547 56.287 -0.336 0.000 0.940 85 K CB 0.820 33.239 32.500 -0.134 0.000 0.983 85 K HN 0.471 nan 8.250 nan 0.000 0.475 86 T N -0.249 113.897 114.554 -0.680 0.000 2.989 86 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 86 T C 0.193 174.776 174.700 -0.195 0.000 0.981 86 T CA -0.152 61.700 62.100 -0.413 0.000 0.980 86 T CB 0.095 68.690 68.868 -0.456 0.000 1.133 86 T HN 0.735 nan 8.240 nan 0.000 0.489 87 N N 0.391 118.995 118.700 -0.159 0.000 3.596 87 N HA 0.263 5.003 4.740 -0.000 0.000 0.135 87 N C -0.088 175.424 175.510 0.003 0.000 0.982 87 N CA 0.744 53.764 53.050 -0.050 0.000 2.806 87 N CB 0.462 38.941 38.487 -0.013 0.000 1.378 87 N HN 0.567 nan 8.380 nan 0.000 0.776 88 G N 0.456 109.254 108.800 -0.002 0.000 2.447 88 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.220 88 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.220 88 G C -0.635 174.403 174.900 0.229 0.000 1.261 88 G CA 0.232 45.379 45.100 0.079 0.000 1.000 88 G HN 0.182 nan 8.290 nan 0.000 0.515 89 Y N -1.369 118.955 120.300 0.040 0.000 2.967 89 Y HA 0.141 4.691 4.550 -0.000 0.000 0.348 89 Y C -1.693 174.254 175.900 0.078 0.000 0.897 89 Y CA 0.999 59.129 58.100 0.051 0.000 0.870 89 Y CB -1.281 37.196 38.460 0.028 0.000 1.337 89 Y HN 0.725 nan 8.280 nan 0.000 0.513 90 P HA 0.214 nan 4.420 nan 0.000 0.270 90 P C -0.881 176.521 177.300 0.170 0.000 1.216 90 P CA 0.914 64.100 63.100 0.143 0.000 0.788 90 P CB 0.326 32.104 31.700 0.130 0.000 0.883 91 H N 0.184 119.297 119.070 0.071 0.000 3.181 91 H HA 0.520 5.076 4.556 -0.000 0.000 0.331 91 H C -1.721 173.674 175.328 0.113 0.000 0.988 91 H CA -0.779 55.317 56.048 0.080 0.000 1.449 91 H CB 0.151 29.933 29.762 0.032 0.000 1.749 91 H HN 0.192 nan 8.280 nan 0.000 0.501 92 L N 3.572 124.604 121.223 -0.318 0.000 2.334 92 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 92 L C -0.946 175.769 176.870 -0.258 0.000 1.020 92 L CA -0.492 54.263 54.840 -0.142 0.000 0.812 92 L CB 1.780 43.918 42.059 0.132 0.000 1.264 92 L HN 0.787 nan 8.230 nan 0.000 0.439 93 Q N 2.509 122.276 119.800 -0.056 0.000 2.337 93 Q HA 0.611 4.951 4.340 -0.000 0.000 0.260 93 Q C -1.980 174.042 176.000 0.037 0.000 0.982 93 Q CA -0.272 55.528 55.803 -0.005 0.000 0.734 93 Q CB 1.617 30.385 28.738 0.049 0.000 1.272 93 Q HN 0.521 nan 8.270 nan 0.000 0.461 94 V N 2.669 122.603 119.914 0.033 0.000 2.667 94 V HA 0.777 4.897 4.120 -0.000 0.000 0.308 94 V C -0.417 175.657 176.094 -0.033 0.000 1.048 94 V CA -0.565 61.700 62.300 -0.059 0.000 0.928 94 V CB 2.284 34.096 31.823 -0.019 0.000 1.004 94 V HN 0.800 nan 8.190 nan 0.000 0.444 95 T N 5.296 119.787 114.554 -0.105 0.000 3.050 95 T HA 0.391 4.740 4.350 -0.000 0.000 0.310 95 T C -0.576 174.004 174.700 -0.201 0.000 0.978 95 T CA -0.285 61.759 62.100 -0.093 0.000 1.013 95 T CB 1.068 69.901 68.868 -0.060 0.000 1.000 95 T HN 0.649 nan 8.240 nan 0.000 0.447 96 M N 5.069 124.476 119.600 -0.322 0.000 2.264 96 M HA 0.599 5.078 4.480 -0.000 0.000 0.352 96 M C -1.527 174.538 176.300 -0.392 0.000 1.173 96 M CA -0.632 54.259 55.300 -0.682 0.000 1.075 96 M CB 0.540 32.334 32.600 -1.344 0.000 1.621 96 M HN 0.583 nan 8.290 nan 0.000 0.457 97 I N 5.802 126.163 120.570 -0.349 0.000 2.466 97 I HA 0.208 4.377 4.170 -0.000 0.000 0.279 97 I C -1.635 174.407 176.117 -0.126 0.000 1.033 97 I CA -0.695 60.501 61.300 -0.173 0.000 1.123 97 I CB 1.139 39.061 38.000 -0.130 0.000 1.237 97 I HN 0.609 nan 8.210 nan 0.000 0.460 98 Y N 9.747 129.938 120.300 -0.182 0.000 2.385 98 Y HA 0.530 5.079 4.550 -0.000 0.000 0.341 98 Y C -2.623 173.239 175.900 -0.063 0.000 0.965 98 Y CA -2.690 55.329 58.100 -0.134 0.000 1.180 98 Y CB 1.151 39.535 38.460 -0.128 0.000 1.139 98 Y HN 0.318 nan 8.280 nan 0.000 0.502 99 P HA 0.150 nan 4.420 nan 0.000 0.282 99 P C -1.190 175.688 177.300 -0.703 0.000 1.259 99 P CA -0.713 62.096 63.100 -0.484 0.000 0.826 99 P CB 0.988 32.509 31.700 -0.299 0.000 1.064 100 Q N 0.709 120.299 119.800 -0.350 0.000 2.271 100 Q HA 0.156 4.496 4.340 -0.000 0.000 0.273 100 Q C -0.104 175.777 176.000 -0.198 0.000 1.051 100 Q CA 0.270 55.931 55.803 -0.236 0.000 0.901 100 Q CB 0.174 28.855 28.738 -0.096 0.000 1.174 100 Q HN 0.369 nan 8.270 nan 0.000 0.385 101 S N 3.553 119.169 115.700 -0.139 0.000 2.430 101 S HA 0.147 4.616 4.470 -0.000 0.000 0.289 101 S C 0.407 175.004 174.600 -0.004 0.000 1.143 101 S CA -0.339 57.831 58.200 -0.051 0.000 1.067 101 S CB 0.691 63.913 63.200 0.037 0.000 0.964 101 S HN 0.775 nan 8.310 nan 0.000 0.485 102 Q N 4.131 123.920 119.800 -0.018 0.000 2.384 102 Q HA 0.288 4.628 4.340 -0.000 0.000 0.264 102 Q C 1.037 177.032 176.000 -0.007 0.000 0.825 102 Q CA -0.182 55.616 55.803 -0.009 0.000 0.984 102 Q CB -0.450 28.275 28.738 -0.021 0.000 1.183 102 Q HN 0.658 nan 8.270 nan 0.000 0.537 103 G N 2.042 110.830 108.800 -0.020 0.000 2.559 103 G HA2 0.142 4.102 3.960 -0.000 0.000 0.235 103 G HA3 0.142 4.102 3.960 -0.000 0.000 0.235 103 G C -0.188 174.712 174.900 0.001 0.000 1.266 103 G CA -0.443 44.646 45.100 -0.018 0.000 0.847 103 G HN 0.134 nan 8.290 nan 0.000 0.583 104 R N -0.331 120.172 120.500 0.006 0.000 2.924 104 R HA 0.074 4.414 4.340 -0.000 0.000 0.272 104 R C 1.105 177.425 176.300 0.034 0.000 1.012 104 R CA 0.692 56.804 56.100 0.020 0.000 1.171 104 R CB -0.146 30.164 30.300 0.017 0.000 1.086 104 R HN 0.672 nan 8.270 nan 0.000 0.489 105 T N 2.099 116.683 114.554 0.049 0.000 2.097 105 T HA -0.102 4.247 4.350 -0.000 0.000 0.243 105 T C -2.200 172.552 174.700 0.086 0.000 1.038 105 T CA -0.752 61.392 62.100 0.073 0.000 1.640 105 T CB -0.184 68.728 68.868 0.073 0.000 1.030 105 T HN 0.305 nan 8.240 nan 0.000 0.404 106 P HA 0.210 nan 4.420 nan 0.000 0.261 106 P C -0.795 176.614 177.300 0.183 0.000 1.183 106 P CA 0.042 63.262 63.100 0.199 0.000 0.761 106 P CB 0.409 32.249 31.700 0.234 0.000 0.785 107 S N 1.164 116.963 115.700 0.165 0.000 2.595 107 S HA 0.910 5.380 4.470 -0.000 0.000 0.281 107 S C -0.816 173.840 174.600 0.093 0.000 1.117 107 S CA -0.771 57.485 58.200 0.093 0.000 0.873 107 S CB 2.404 65.618 63.200 0.023 0.000 1.108 107 S HN 0.571 nan 8.310 nan 0.000 0.477 108 A N 1.022 123.847 122.820 0.008 0.000 2.564 108 A HA 0.957 5.277 4.320 -0.000 0.000 0.288 108 A C -0.706 176.744 177.584 -0.225 0.000 1.164 108 A CA -0.839 51.137 52.037 -0.102 0.000 0.712 108 A CB 1.353 20.246 19.000 -0.179 0.000 1.303 108 A HN 1.187 nan 8.150 nan 0.000 0.418 109 T N -2.436 111.923 114.554 -0.325 0.000 2.841 109 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 109 T C -1.405 173.061 174.700 -0.390 0.000 0.991 109 T CA -0.155 61.735 62.100 -0.349 0.000 0.966 109 T CB 0.599 69.294 68.868 -0.289 0.000 0.962 109 T HN 0.535 nan 8.240 nan 0.000 0.438 110 W N 1.930 123.058 121.300 -0.287 0.000 2.349 110 W HA 0.498 5.157 4.660 -0.000 0.000 0.309 110 W C 0.204 176.485 176.519 -0.397 0.000 1.083 110 W CA -0.654 56.512 57.345 -0.299 0.000 1.224 110 W CB 1.103 30.480 29.460 -0.139 0.000 1.256 110 W HN 0.646 nan 8.180 nan 0.000 0.461 111 E N 3.061 123.098 120.200 -0.271 0.000 2.151 111 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 111 E C -1.222 175.120 176.600 -0.431 0.000 0.936 111 E CA -0.932 55.336 56.400 -0.221 0.000 0.777 111 E CB 1.483 31.129 29.700 -0.089 0.000 1.108 111 E HN 0.152 nan 8.360 nan 0.000 0.401 112 F N 2.103 121.943 119.950 -0.184 0.000 2.458 112 F HA 0.308 4.835 4.527 -0.000 0.000 0.336 112 F C 0.542 176.209 175.800 -0.222 0.000 1.114 112 F CA -0.983 56.841 58.000 -0.294 0.000 0.987 112 F CB 1.273 39.791 39.000 -0.802 0.000 1.130 112 F HN 0.306 nan 8.300 nan 0.000 0.458 113 N N 4.717 123.450 118.700 0.054 0.000 2.540 113 N HA 0.364 5.103 4.740 -0.000 0.000 0.275 113 N C -1.625 173.847 175.510 -0.063 0.000 1.053 113 N CA -0.169 52.839 53.050 -0.071 0.000 0.876 113 N CB 0.895 39.444 38.487 0.105 0.000 1.284 113 N HN 0.641 nan 8.380 nan 0.000 0.518 114 I N 2.366 122.872 120.570 -0.107 0.000 2.321 114 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 114 I C 0.937 177.088 176.117 0.058 0.000 0.998 114 I CA -0.383 60.933 61.300 0.028 0.000 1.227 114 I CB 1.261 39.294 38.000 0.054 0.000 1.368 114 I HN 0.550 nan 8.210 nan 0.000 0.466 115 S N 3.544 119.322 115.700 0.129 0.000 3.225 115 S HA -0.265 4.205 4.470 -0.000 0.000 0.308 115 S C 0.796 175.445 174.600 0.083 0.000 1.270 115 S CA 1.218 59.508 58.200 0.150 0.000 1.011 115 S CB -0.913 62.371 63.200 0.140 0.000 1.138 115 S HN 0.974 nan 8.310 nan 0.000 0.661 116 D N -2.030 118.382 120.400 0.020 0.000 3.028 116 D HA -0.153 4.487 4.640 -0.000 0.000 0.207 116 D C 0.857 177.165 176.300 0.014 0.000 1.100 116 D CA 1.471 55.511 54.000 0.066 0.000 0.995 116 D CB -1.571 39.316 40.800 0.145 0.000 1.108 116 D HN 0.603 nan 8.370 nan 0.000 0.421 117 S N -1.555 114.027 115.700 -0.196 0.000 2.510 117 S HA 0.107 4.577 4.470 -0.000 0.000 0.230 117 S C 0.365 174.612 174.600 -0.588 0.000 1.066 117 S CA 0.105 58.130 58.200 -0.292 0.000 0.941 117 S CB 0.454 63.438 63.200 -0.360 0.000 0.829 117 S HN 0.249 nan 8.310 nan 0.000 0.530 118 Y N 0.749 120.773 120.300 -0.460 0.000 2.341 118 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 118 Y C -0.714 174.852 175.900 -0.555 0.000 1.014 118 Y CA -1.456 56.458 58.100 -0.310 0.000 1.111 118 Y CB 0.472 38.850 38.460 -0.137 0.000 1.194 118 Y HN 0.003 nan 8.280 nan 0.000 0.462 119 F N 4.156 124.329 119.950 0.372 0.000 2.556 119 F HA 0.714 5.240 4.527 -0.000 0.000 0.314 119 F C -0.852 175.257 175.800 0.515 0.000 1.106 119 F CA -1.272 56.930 58.000 0.336 0.000 0.911 119 F CB 1.775 40.886 39.000 0.186 0.000 1.190 119 F HN 0.341 nan 8.300 nan 0.000 0.448 120 F N -1.221 118.961 119.950 0.386 0.000 2.719 120 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 120 F C -1.252 174.849 175.800 0.501 0.000 1.138 120 F CA -1.227 56.995 58.000 0.371 0.000 0.943 120 F CB 1.262 40.416 39.000 0.257 0.000 1.304 120 F HN 0.323 nan 8.300 nan 0.000 0.445 121 T N 1.616 116.477 114.554 0.512 0.000 2.906 121 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 121 T C -1.981 172.887 174.700 0.280 0.000 1.075 121 T CA -0.599 61.681 62.100 0.301 0.000 1.005 121 T CB 2.108 70.971 68.868 -0.009 0.000 1.136 121 T HN 0.738 nan 8.240 nan 0.000 0.498 122 F N 2.075 121.878 119.950 -0.244 0.000 2.493 122 F HA 0.601 5.128 4.527 -0.000 0.000 0.329 122 F C -1.623 173.876 175.800 -0.501 0.000 1.126 122 F CA -1.108 56.510 58.000 -0.636 0.000 0.937 122 F CB 1.079 39.552 39.000 -0.879 0.000 1.146 122 F HN 0.551 nan 8.300 nan 0.000 0.442 123 Y N 4.823 124.813 120.300 -0.516 0.000 2.402 123 Y HA 0.200 4.750 4.550 -0.000 0.000 0.332 123 Y C 1.326 176.770 175.900 -0.760 0.000 0.960 123 Y CA -0.588 57.229 58.100 -0.471 0.000 1.228 123 Y CB 1.638 39.988 38.460 -0.185 0.000 1.120 123 Y HN 0.606 nan 8.280 nan 0.000 0.491 124 T N 0.833 115.018 114.554 -0.615 0.000 2.803 124 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 124 T C 1.824 176.431 174.700 -0.156 0.000 1.052 124 T CA 1.786 63.620 62.100 -0.444 0.000 1.136 124 T CB 0.021 68.787 68.868 -0.170 0.000 0.864 124 T HN 0.781 nan 8.240 nan 0.000 0.467 125 E N 1.883 122.041 120.200 -0.071 0.000 2.021 125 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 125 E C 1.458 178.059 176.600 0.001 0.000 1.015 125 E CA 1.537 57.931 56.400 -0.010 0.000 0.824 125 E CB -0.034 29.667 29.700 0.002 0.000 0.762 125 E HN 0.602 nan 8.360 nan 0.000 0.454 126 N N -0.049 118.652 118.700 0.003 0.000 2.275 126 N HA 0.012 4.752 4.740 -0.000 0.000 0.236 126 N C -0.322 175.235 175.510 0.078 0.000 1.154 126 N CA 0.003 53.074 53.050 0.035 0.000 0.866 126 N CB 0.685 39.186 38.487 0.023 0.000 1.093 126 N HN 0.152 nan 8.380 nan 0.000 0.515 127 M N 0.868 120.497 119.600 0.048 0.000 2.303 127 M HA -0.191 4.289 4.480 -0.000 0.000 0.189 127 M C -0.364 176.141 176.300 0.342 0.000 0.688 127 M CA 0.638 56.052 55.300 0.190 0.000 0.479 127 M CB -2.648 30.100 32.600 0.246 0.000 1.094 127 M HN 0.579 nan 8.290 nan 0.000 0.907 128 S N -1.247 114.611 115.700 0.264 0.000 2.634 128 S HA 0.869 5.339 4.470 -0.000 0.000 0.296 128 S C -1.127 173.738 174.600 0.442 0.000 1.104 128 S CA -0.770 57.665 58.200 0.393 0.000 0.920 128 S CB 2.417 65.781 63.200 0.274 0.000 1.111 128 S HN 0.412 nan 8.310 nan 0.000 0.493 129 W N 0.389 121.973 121.300 0.473 0.000 2.736 129 W HA 0.725 5.385 4.660 -0.000 0.000 0.335 129 W C 0.312 177.069 176.519 0.395 0.000 1.059 129 W CA -0.712 56.919 57.345 0.477 0.000 1.226 129 W CB 1.733 31.401 29.460 0.346 0.000 1.416 129 W HN 0.582 nan 8.180 nan 0.000 0.505 130 R N 1.407 122.309 120.500 0.670 0.000 2.686 130 R HA 0.671 5.011 4.340 -0.000 0.000 0.283 130 R C -0.678 175.910 176.300 0.480 0.000 0.978 130 R CA -0.712 55.684 56.100 0.493 0.000 0.897 130 R CB 2.358 32.953 30.300 0.491 0.000 1.192 130 R HN 0.572 nan 8.270 nan 0.000 0.457 131 S N 0.335 116.251 115.700 0.359 0.000 2.566 131 S HA 0.496 4.965 4.470 -0.000 0.000 0.298 131 S C 0.609 175.372 174.600 0.271 0.000 1.083 131 S CA -0.617 57.793 58.200 0.350 0.000 0.978 131 S CB 2.009 65.349 63.200 0.233 0.000 1.073 131 S HN 0.685 nan 8.310 nan 0.000 0.491 132 A N 1.412 124.408 122.820 0.293 0.000 2.015 132 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 132 A C 0.807 178.482 177.584 0.151 0.000 1.163 132 A CA 1.052 53.218 52.037 0.216 0.000 0.646 132 A CB -0.980 18.181 19.000 0.268 0.000 0.806 132 A HN 1.002 nan 8.150 nan 0.000 0.448 133 N N -3.249 115.540 118.700 0.149 0.000 3.339 133 N HA 0.134 4.874 4.740 -0.000 0.000 0.275 133 N C -1.179 174.381 175.510 0.082 0.000 1.514 133 N CA -0.287 52.822 53.050 0.097 0.000 0.879 133 N CB 0.058 38.593 38.487 0.080 0.000 1.557 133 N HN -0.177 nan 8.380 nan 0.000 0.524 134 D N 0.032 120.464 120.400 0.054 0.000 2.277 134 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 134 D C 1.344 177.661 176.300 0.028 0.000 0.962 134 D CA 1.025 55.044 54.000 0.031 0.000 0.865 134 D CB 0.124 40.936 40.800 0.020 0.000 0.939 134 D HN 0.428 nan 8.370 nan 0.000 0.510 135 E N 0.330 120.564 120.200 0.055 0.000 2.150 135 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 135 E C 1.688 178.389 176.600 0.168 0.000 0.985 135 E CA 0.777 57.235 56.400 0.095 0.000 0.814 135 E CB -0.298 29.447 29.700 0.075 0.000 0.752 135 E HN 0.147 nan 8.360 nan 0.000 0.466 136 S N 0.765 116.557 115.700 0.153 0.000 2.406 136 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 136 S C 2.069 176.582 174.600 -0.145 0.000 1.030 136 S CA 0.649 58.937 58.200 0.146 0.000 0.958 136 S CB -0.194 63.162 63.200 0.260 0.000 0.811 136 S HN 0.497 nan 8.310 nan 0.000 0.489 137 G N 1.408 110.164 108.800 -0.073 0.000 2.501 137 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 137 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 137 G C 1.297 176.050 174.900 -0.246 0.000 1.114 137 G CA 0.727 45.739 45.100 -0.146 0.000 0.757 137 G HN 0.394 nan 8.290 nan 0.000 0.559 138 V N 1.072 120.855 119.914 -0.219 0.000 2.283 138 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 138 V C 2.766 178.633 176.094 -0.379 0.000 1.039 138 V CA 1.519 63.679 62.300 -0.233 0.000 1.016 138 V CB -0.370 31.359 31.823 -0.157 0.000 0.650 138 V HN 0.408 nan 8.190 nan 0.000 0.449 139 I N -0.584 119.658 120.570 -0.547 0.000 2.142 139 I HA -0.343 3.826 4.170 -0.000 0.000 0.240 139 I C 2.566 178.061 176.117 -1.037 0.000 1.078 139 I CA 2.104 62.920 61.300 -0.807 0.000 1.343 139 I CB -0.455 36.895 38.000 -1.085 0.000 1.046 139 I HN 0.313 nan 8.210 nan 0.000 0.405 140 M N 1.213 120.048 119.600 -1.274 0.000 2.113 140 M HA -0.305 4.175 4.480 -0.000 0.000 0.255 140 M C 1.970 177.840 176.300 -0.717 0.000 1.073 140 M CA 2.129 56.705 55.300 -1.207 0.000 1.091 140 M CB -0.369 31.723 32.600 -0.846 0.000 1.309 140 M HN 0.273 nan 8.290 nan 0.000 0.407 141 N N 0.351 118.746 118.700 -0.507 0.000 2.443 141 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 141 N C 1.376 176.708 175.510 -0.296 0.000 1.037 141 N CA 1.078 53.906 53.050 -0.370 0.000 0.896 141 N CB -0.212 38.126 38.487 -0.249 0.000 0.959 141 N HN 0.551 nan 8.380 nan 0.000 0.442 142 K N -0.583 119.656 120.400 -0.268 0.000 2.098 142 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 142 K C 1.773 178.330 176.600 -0.071 0.000 1.051 142 K CA 0.598 56.806 56.287 -0.132 0.000 0.957 142 K CB -0.048 32.414 32.500 -0.064 0.000 0.738 142 K HN 0.131 nan 8.250 nan 0.000 0.447 143 W N 2.631 123.622 121.300 -0.516 0.000 2.378 143 W HA -0.128 4.531 4.660 -0.000 0.000 0.313 143 W C 2.062 178.284 176.519 -0.496 0.000 1.197 143 W CA 1.063 58.047 57.345 -0.602 0.000 1.304 143 W CB -0.777 28.257 29.460 -0.711 0.000 1.148 143 W HN 0.122 nan 8.180 nan 0.000 0.494 144 K N -0.273 119.825 120.400 -0.503 0.000 2.360 144 K HA -0.202 4.117 4.320 -0.000 0.000 0.201 144 K C 0.977 177.399 176.600 -0.296 0.000 1.046 144 K CA 2.036 57.894 56.287 -0.716 0.000 0.940 144 K CB -0.465 31.206 32.500 -1.381 0.000 0.748 144 K HN -0.005 nan 8.250 nan 0.000 0.465 145 D N 1.213 121.476 120.400 -0.228 0.000 2.340 145 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 145 D C -0.695 175.548 176.300 -0.095 0.000 1.039 145 D CA 0.193 54.108 54.000 -0.142 0.000 0.866 145 D CB 0.055 40.773 40.800 -0.137 0.000 0.913 145 D HN 0.213 nan 8.370 nan 0.000 0.523 146 D N -0.812 119.542 120.400 -0.078 0.000 2.456 146 D HA 0.208 4.848 4.640 -0.000 0.000 0.219 146 D C 1.552 177.867 176.300 0.025 0.000 1.126 146 D CA -0.342 53.629 54.000 -0.048 0.000 0.890 146 D CB 0.880 41.609 40.800 -0.118 0.000 1.025 146 D HN 0.112 nan 8.370 nan 0.000 0.511 147 G N 3.490 112.283 108.800 -0.012 0.000 2.491 147 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 147 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 147 G C 1.273 176.150 174.900 -0.040 0.000 1.180 147 G CA 0.417 45.505 45.100 -0.019 0.000 0.774 147 G HN 0.487 nan 8.290 nan 0.000 0.562 148 E N 0.000 120.187 120.200 -0.023 0.000 2.058 148 E HA -0.131 4.218 4.350 -0.000 0.000 0.194 148 E C 2.146 178.712 176.600 -0.057 0.000 0.997 148 E CA 0.841 57.220 56.400 -0.034 0.000 0.801 148 E CB -0.415 29.279 29.700 -0.009 0.000 0.746 148 E HN 0.478 nan 8.360 nan 0.000 0.450 149 F N 0.905 120.759 119.950 -0.160 0.000 2.126 149 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 149 F C 2.143 177.833 175.800 -0.183 0.000 1.096 149 F CA 1.257 59.146 58.000 -0.184 0.000 1.255 149 F CB -0.223 38.637 39.000 -0.234 0.000 0.997 149 F HN -0.173 nan 8.300 nan 0.000 0.479 150 V N 0.872 120.593 119.914 -0.323 0.000 2.307 150 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 150 V C 2.395 178.220 176.094 -0.448 0.000 1.045 150 V CA 2.231 64.265 62.300 -0.443 0.000 1.024 150 V CB -0.806 30.933 31.823 -0.140 0.000 0.651 150 V HN 0.282 nan 8.190 nan 0.000 0.449 151 K N -0.203 119.942 120.400 -0.426 0.000 2.020 151 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 151 K C 2.322 178.445 176.600 -0.795 0.000 1.050 151 K CA 1.988 57.808 56.287 -0.779 0.000 0.929 151 K CB -0.313 31.773 32.500 -0.690 0.000 0.714 151 K HN 0.517 nan 8.250 nan 0.000 0.443 152 Q N 0.505 120.042 119.800 -0.437 0.000 2.133 152 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 152 Q C 2.221 178.058 176.000 -0.272 0.000 0.991 152 Q CA 1.451 57.106 55.803 -0.245 0.000 0.867 152 Q CB -0.258 28.358 28.738 -0.203 0.000 0.911 152 Q HN 0.371 nan 8.270 nan 0.000 0.417 153 L N 0.370 121.303 121.223 -0.484 0.000 2.046 153 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 153 L C 2.239 179.130 176.870 0.036 0.000 1.077 153 L CA 1.477 56.005 54.840 -0.520 0.000 0.747 153 L CB -0.362 41.245 42.059 -0.754 0.000 0.896 153 L HN 0.194 nan 8.230 nan 0.000 0.432 154 K N -0.186 120.226 120.400 0.019 0.000 2.031 154 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 154 K C 2.025 178.804 176.600 0.299 0.000 1.049 154 K CA 1.201 57.585 56.287 0.163 0.000 0.939 154 K CB -0.405 32.129 32.500 0.057 0.000 0.717 154 K HN 0.105 nan 8.250 nan 0.000 0.438 155 F N 1.503 121.521 119.950 0.114 0.000 2.161 155 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 155 F C 2.340 178.223 175.800 0.138 0.000 1.089 155 F CA -0.039 58.035 58.000 0.123 0.000 1.282 155 F CB -0.180 38.859 39.000 0.066 0.000 1.010 155 F HN 0.041 nan 8.300 nan 0.000 0.485 156 L N 0.767 122.185 121.223 0.325 0.000 2.042 156 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 156 L C 2.156 179.145 176.870 0.197 0.000 1.076 156 L CA 1.871 56.861 54.840 0.252 0.000 0.749 156 L CB -0.885 41.372 42.059 0.330 0.000 0.893 156 L HN 0.075 nan 8.230 nan 0.000 0.432 157 I N -0.557 120.160 120.570 0.245 0.000 2.193 157 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 157 I C 2.569 178.737 176.117 0.085 0.000 1.084 157 I CA 1.406 62.769 61.300 0.105 0.000 1.365 157 I CB -1.662 36.433 38.000 0.157 0.000 1.064 157 I HN 0.395 nan 8.210 nan 0.000 0.410 158 H N 1.331 120.468 119.070 0.113 0.000 2.289 158 H HA -0.237 4.319 4.556 -0.000 0.000 0.294 158 H C 2.212 177.557 175.328 0.029 0.000 1.095 158 H CA 2.553 58.654 56.048 0.088 0.000 1.256 158 H CB -0.095 29.755 29.762 0.147 0.000 1.359 158 H HN 0.363 nan 8.280 nan 0.000 0.487 159 E N -0.554 119.637 120.200 -0.015 0.000 2.007 159 E HA -0.180 4.169 4.350 -0.000 0.000 0.203 159 E C 1.612 178.134 176.600 -0.130 0.000 1.020 159 E CA 1.763 58.109 56.400 -0.091 0.000 0.845 159 E CB -0.237 29.481 29.700 0.029 0.000 0.779 159 E HN 0.554 nan 8.360 nan 0.000 0.466 160 c N 1.124 119.663 118.600 -0.102 0.000 2.509 160 c HA 0.136 4.706 4.570 -0.000 0.000 0.301 160 c C 2.466 176.430 174.090 -0.210 0.000 1.317 160 c CA -0.056 56.191 56.329 -0.136 0.000 1.667 160 c CB -1.735 40.700 42.510 -0.125 0.000 1.717 160 c HN 0.425 nan 8.230 nan 0.000 0.595 161 S N 1.215 116.786 115.700 -0.215 0.000 2.363 161 S HA -0.246 4.223 4.470 -0.000 0.000 0.218 161 S C 1.992 176.526 174.600 -0.110 0.000 1.035 161 S CA 1.654 59.719 58.200 -0.225 0.000 1.043 161 S CB -0.215 62.912 63.200 -0.123 0.000 0.986 161 S HN 0.733 nan 8.310 nan 0.000 0.423 162 Q N 0.344 120.103 119.800 -0.068 0.000 2.061 162 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 162 Q C 2.332 178.336 176.000 0.007 0.000 0.984 162 Q CA 1.699 57.494 55.803 -0.014 0.000 0.846 162 Q CB -0.222 28.498 28.738 -0.028 0.000 0.902 162 Q HN 0.580 nan 8.270 nan 0.000 0.421 163 K N -0.088 120.298 120.400 -0.023 0.000 2.209 163 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 163 K C 1.975 178.603 176.600 0.046 0.000 1.048 163 K CA 1.101 57.389 56.287 0.001 0.000 0.940 163 K CB -0.069 32.409 32.500 -0.036 0.000 0.729 163 K HN 0.283 nan 8.250 nan 0.000 0.451 164 M N 0.650 120.258 119.600 0.012 0.000 2.236 164 M HA -0.098 4.381 4.480 -0.000 0.000 0.266 164 M C 1.226 177.677 176.300 0.250 0.000 1.070 164 M CA 1.171 56.530 55.300 0.099 0.000 1.137 164 M CB -0.097 32.436 32.600 -0.111 0.000 1.378 164 M HN 0.027 nan 8.290 nan 0.000 0.426 165 D N 0.523 121.055 120.400 0.219 0.000 2.117 165 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 165 D C 2.028 178.407 176.300 0.132 0.000 0.987 165 D CA 1.111 55.235 54.000 0.206 0.000 0.829 165 D CB -0.166 40.730 40.800 0.160 0.000 0.961 165 D HN 0.236 nan 8.370 nan 0.000 0.460 166 E N 0.020 120.291 120.200 0.118 0.000 2.051 166 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 166 E C 2.016 178.695 176.600 0.132 0.000 0.991 166 E CA 0.366 56.825 56.400 0.098 0.000 0.799 166 E CB -0.450 29.301 29.700 0.084 0.000 0.748 166 E HN 0.293 nan 8.360 nan 0.000 0.449 167 F N 1.329 121.295 119.950 0.027 0.000 2.216 167 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 167 F C 2.089 177.911 175.800 0.036 0.000 1.085 167 F CA 0.923 58.938 58.000 0.025 0.000 1.326 167 F CB -0.170 38.841 39.000 0.019 0.000 1.027 167 F HN -0.071 nan 8.300 nan 0.000 0.497 168 L N -0.266 120.965 121.223 0.012 0.000 2.156 168 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 168 L C 2.415 179.217 176.870 -0.113 0.000 1.095 168 L CA 1.164 55.953 54.840 -0.085 0.000 0.770 168 L CB -0.586 41.504 42.059 0.051 0.000 0.914 168 L HN 0.045 nan 8.230 nan 0.000 0.439 169 K N 0.280 120.646 120.400 -0.056 0.000 2.001 169 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 169 K C 2.134 178.684 176.600 -0.084 0.000 1.048 169 K CA 1.855 58.112 56.287 -0.050 0.000 0.932 169 K CB -0.219 32.272 32.500 -0.015 0.000 0.715 169 K HN 0.398 nan 8.250 nan 0.000 0.437 170 Q N 0.782 120.522 119.800 -0.100 0.000 2.124 170 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 170 Q C 0.534 176.425 176.000 -0.183 0.000 0.977 170 Q CA 0.965 56.703 55.803 -0.108 0.000 0.850 170 Q CB -0.085 28.613 28.738 -0.068 0.000 0.901 170 Q HN -0.081 nan 8.270 nan 0.000 0.429 171 S N 0.835 116.329 115.700 -0.343 0.000 2.573 171 S HA 0.057 4.526 4.470 -0.000 0.000 0.277 171 S C -0.099 174.394 174.600 -0.179 0.000 1.346 171 S CA -0.238 57.733 58.200 -0.383 0.000 1.034 171 S CB 0.475 63.277 63.200 -0.664 0.000 0.879 171 S HN 0.402 nan 8.310 nan 0.000 0.528 172 K N 0.787 121.110 120.400 -0.129 0.000 3.069 172 K HA -0.177 4.143 4.320 -0.000 0.000 0.267 172 K C -0.431 176.146 176.600 -0.038 0.000 1.082 172 K CA 0.912 57.172 56.287 -0.047 0.000 0.782 172 K CB -1.636 30.883 32.500 0.031 0.000 1.230 172 K HN 0.780 nan 8.250 nan 0.000 0.488 173 E N 0.251 120.419 120.200 -0.054 0.000 2.409 173 E HA 0.294 4.644 4.350 -0.000 0.000 0.259 173 E C -0.792 175.788 176.600 -0.032 0.000 0.932 173 E CA -0.358 56.018 56.400 -0.040 0.000 0.809 173 E CB 1.087 30.760 29.700 -0.045 0.000 1.341 173 E HN 0.088 nan 8.360 nan 0.000 0.405 174 K N 0.000 120.387 120.400 -0.021 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 174 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543