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 2xzm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGKTYINTSK TYSTPRRPYE KERLDNEMKL IGTFGLKNKR EVWRVQMILA DATA SEQUENCE KFRKAARELL TLDPKDPRRL FEGSALLRRM FKYGLLSEQE RKLDYVLGLT DATA SEQUENCE IHKLMERRLQ TRVFKLNLAN SIHHSRVLIR QRHIKVGKNL VNVPSFMVRT DATA SEQUENCE DSEKSIDFAS TSPLGGGREG RTKRKNAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 G N 2.300 111.118 108.800 0.031 0.000 2.393 2 G HA2 0.600 4.560 3.960 0.000 0.000 0.311 2 G HA3 0.600 4.560 3.960 0.000 0.000 0.311 2 G C 0.036 174.968 174.900 0.053 0.000 1.067 2 G CA -0.400 44.723 45.100 0.039 0.000 1.000 2 G HN 0.491 nan 8.290 nan 0.000 0.422 3 K N 2.969 123.424 120.400 0.091 0.000 2.877 3 K HA 0.179 4.499 4.320 0.000 0.000 0.176 3 K C 0.335 177.085 176.600 0.252 0.000 1.075 3 K CA -0.576 55.804 56.287 0.155 0.000 0.939 3 K CB 1.116 33.755 32.500 0.231 0.000 1.237 3 K HN 0.443 nan 8.250 nan 0.000 0.607 4 T N -0.530 114.109 114.554 0.142 0.000 2.855 4 T HA 0.035 4.385 4.350 0.000 0.000 0.314 4 T C 0.059 174.905 174.700 0.243 0.000 1.077 4 T CA 0.676 62.880 62.100 0.174 0.000 1.095 4 T CB 0.297 69.209 68.868 0.072 0.000 0.987 4 T HN 0.471 nan 8.240 nan 0.000 0.546 5 Y N 1.551 121.854 120.300 0.005 0.000 2.729 5 Y HA 0.359 4.909 4.550 0.000 0.000 0.266 5 Y C 0.752 176.655 175.900 0.005 0.000 1.064 5 Y CA -0.740 57.363 58.100 0.004 0.000 1.251 5 Y CB 0.339 38.801 38.460 0.004 0.000 1.379 5 Y HN 0.452 nan 8.280 nan 0.000 0.569 6 I N 1.139 121.792 120.570 0.138 0.000 3.494 6 I HA -0.076 4.094 4.170 0.000 0.000 0.266 6 I C 0.316 176.463 176.117 0.050 0.000 1.264 6 I CA 0.398 61.747 61.300 0.081 0.000 1.230 6 I CB 0.000 38.035 38.000 0.058 0.000 1.420 6 I HN 0.174 nan 8.210 nan 0.000 0.675 7 N N 0.672 119.392 118.700 0.035 0.000 2.335 7 N HA 0.423 5.163 4.740 0.000 0.000 0.304 7 N C -0.203 175.315 175.510 0.013 0.000 1.135 7 N CA -0.382 52.679 53.050 0.017 0.000 0.817 7 N CB 1.762 40.259 38.487 0.017 0.000 1.294 7 N HN 0.485 nan 8.380 nan 0.000 0.497 8 T N 0.110 114.667 114.554 0.005 0.000 2.914 8 T HA 0.605 4.956 4.350 0.000 0.000 0.313 8 T C 0.078 174.786 174.700 0.012 0.000 1.137 8 T CA -0.324 61.781 62.100 0.008 0.000 0.946 8 T CB 0.353 69.222 68.868 0.001 0.000 1.558 8 T HN 0.762 nan 8.240 nan 0.000 0.565 9 S N -0.623 115.087 115.700 0.017 0.000 3.071 9 S HA 0.165 4.635 4.470 0.000 0.000 0.239 9 S C -2.054 172.570 174.600 0.040 0.000 0.587 9 S CA -1.261 56.952 58.200 0.022 0.000 0.724 9 S CB -0.459 62.752 63.200 0.018 0.000 0.906 9 S HN 0.542 nan 8.310 nan 0.000 0.639 10 K N 2.004 122.435 120.400 0.051 0.000 2.182 10 K HA 0.743 5.063 4.320 0.000 0.000 0.262 10 K C 1.004 177.662 176.600 0.097 0.000 0.957 10 K CA -0.475 55.868 56.287 0.093 0.000 0.842 10 K CB 1.213 33.770 32.500 0.095 0.000 1.099 10 K HN 0.705 nan 8.250 nan 0.000 0.438 11 T N -0.327 114.296 114.554 0.114 0.000 3.081 11 T HA 0.066 4.417 4.350 0.000 0.000 0.255 11 T C 0.444 175.170 174.700 0.043 0.000 1.113 11 T CA 0.407 62.537 62.100 0.050 0.000 1.082 11 T CB -0.280 68.588 68.868 -0.001 0.000 0.939 11 T HN 0.347 nan 8.240 nan 0.000 0.506 12 Y N 2.100 122.433 120.300 0.055 0.000 2.240 12 Y HA 0.435 4.985 4.550 0.000 0.000 0.341 12 Y C 0.589 176.499 175.900 0.017 0.000 1.326 12 Y CA -0.120 58.025 58.100 0.076 0.000 1.569 12 Y CB 0.777 39.275 38.460 0.063 0.000 1.426 12 Y HN -0.038 nan 8.280 nan 0.000 0.587 13 S N 0.247 116.087 115.700 0.233 0.000 2.481 13 S HA 0.155 4.625 4.470 0.000 0.000 0.262 13 S C -1.112 173.294 174.600 -0.324 0.000 1.061 13 S CA -0.931 57.250 58.200 -0.032 0.000 1.039 13 S CB 0.895 64.070 63.200 -0.040 0.000 1.170 13 S HN 0.529 nan 8.310 nan 0.000 0.437 14 T N 5.497 119.856 114.554 -0.325 0.000 2.897 14 T HA 0.516 4.867 4.350 0.000 0.000 0.294 14 T C -1.993 172.420 174.700 -0.478 0.000 1.004 14 T CA -0.863 60.921 62.100 -0.527 0.000 1.106 14 T CB 0.415 69.085 68.868 -0.331 0.000 0.949 14 T HN 0.376 nan 8.240 nan 0.000 0.520 15 P HA 0.395 nan 4.420 nan 0.000 0.286 15 P C 0.673 177.847 177.300 -0.210 0.000 1.261 15 P CA -0.771 62.124 63.100 -0.340 0.000 0.821 15 P CB 1.383 32.895 31.700 -0.315 0.000 1.013 16 R N 1.193 121.613 120.500 -0.133 0.000 2.109 16 R HA -0.057 4.283 4.340 0.000 0.000 0.227 16 R C 0.707 176.968 176.300 -0.065 0.000 1.132 16 R CA 1.237 57.286 56.100 -0.086 0.000 0.907 16 R CB -0.779 29.488 30.300 -0.055 0.000 0.825 16 R HN 0.440 nan 8.270 nan 0.000 0.432 17 R N 2.336 122.812 120.500 -0.040 0.000 2.402 17 R HA 0.022 4.362 4.340 0.000 0.000 0.331 17 R C -1.509 174.769 176.300 -0.037 0.000 1.040 17 R CA -1.026 55.071 56.100 -0.005 0.000 0.980 17 R CB 0.327 30.638 30.300 0.019 0.000 0.967 17 R HN 0.199 nan 8.270 nan 0.000 0.440 18 P HA -0.106 nan 4.420 nan 0.000 0.229 18 P C -0.614 176.377 177.300 -0.514 0.000 1.160 18 P CA 1.101 64.025 63.100 -0.295 0.000 0.777 18 P CB 0.332 31.830 31.700 -0.337 0.000 0.814 19 Y N 0.010 120.332 120.300 0.037 0.000 2.555 19 Y HA 0.291 4.841 4.550 0.000 0.000 0.317 19 Y C 0.079 176.001 175.900 0.037 0.000 0.928 19 Y CA -0.827 57.299 58.100 0.042 0.000 1.116 19 Y CB 0.012 38.491 38.460 0.032 0.000 1.169 19 Y HN -0.152 nan 8.280 nan 0.000 0.627 20 E N 1.719 121.996 120.200 0.128 0.000 2.220 20 E HA 0.020 4.370 4.350 0.000 0.000 0.272 20 E C 0.969 177.625 176.600 0.093 0.000 1.099 20 E CA -0.293 56.165 56.400 0.096 0.000 0.907 20 E CB 1.093 30.833 29.700 0.067 0.000 1.022 20 E HN 0.210 nan 8.360 nan 0.000 0.428 21 K N 3.807 124.258 120.400 0.085 0.000 2.001 21 K HA -0.242 4.078 4.320 0.000 0.000 0.214 21 K C 1.274 177.908 176.600 0.056 0.000 1.050 21 K CA 1.755 58.085 56.287 0.070 0.000 0.934 21 K CB 0.060 32.592 32.500 0.053 0.000 0.718 21 K HN 0.527 nan 8.250 nan 0.000 0.443 22 E N -0.175 120.053 120.200 0.047 0.000 2.153 22 E HA -0.181 4.169 4.350 0.000 0.000 0.194 22 E C 2.270 178.895 176.600 0.042 0.000 0.988 22 E CA 0.733 57.157 56.400 0.038 0.000 0.811 22 E CB -0.045 29.674 29.700 0.032 0.000 0.746 22 E HN 0.236 nan 8.360 nan 0.000 0.466 23 R N 0.912 121.444 120.500 0.053 0.000 2.062 23 R HA -0.090 4.250 4.340 0.000 0.000 0.229 23 R C 2.349 178.688 176.300 0.065 0.000 1.128 23 R CA 0.775 56.912 56.100 0.062 0.000 0.960 23 R CB -0.195 30.150 30.300 0.076 0.000 0.855 23 R HN 0.153 nan 8.270 nan 0.000 0.432 24 L N 0.808 122.073 121.223 0.069 0.000 2.042 24 L HA -0.217 4.123 4.340 0.000 0.000 0.210 24 L C 1.877 178.769 176.870 0.036 0.000 1.076 24 L CA 1.863 56.739 54.840 0.060 0.000 0.749 24 L CB -0.525 41.576 42.059 0.070 0.000 0.893 24 L HN 0.234 nan 8.230 nan 0.000 0.432 25 D N -0.249 120.172 120.400 0.036 0.000 2.133 25 D HA -0.192 4.448 4.640 0.000 0.000 0.195 25 D C 1.954 178.263 176.300 0.015 0.000 0.997 25 D CA 1.200 55.215 54.000 0.024 0.000 0.840 25 D CB -0.057 40.757 40.800 0.024 0.000 0.947 25 D HN 0.296 nan 8.370 nan 0.000 0.452 26 N N 0.578 119.288 118.700 0.017 0.000 2.216 26 N HA -0.100 4.640 4.740 0.000 0.000 0.183 26 N C 1.496 177.003 175.510 -0.005 0.000 1.017 26 N CA 0.672 53.727 53.050 0.008 0.000 0.861 26 N CB -0.153 38.342 38.487 0.012 0.000 0.986 26 N HN 0.404 nan 8.380 nan 0.000 0.428 27 E N 0.392 120.586 120.200 -0.010 0.000 2.085 27 E HA -0.119 4.231 4.350 0.000 0.000 0.194 27 E C 1.756 178.322 176.600 -0.058 0.000 0.994 27 E CA 0.826 57.192 56.400 -0.057 0.000 0.801 27 E CB -0.036 29.620 29.700 -0.074 0.000 0.743 27 E HN 0.218 nan 8.360 nan 0.000 0.453 28 M N 1.161 120.743 119.600 -0.030 0.000 2.099 28 M HA -0.123 4.357 4.480 0.000 0.000 0.262 28 M C 2.246 178.546 176.300 -0.000 0.000 1.067 28 M CA 1.556 56.844 55.300 -0.018 0.000 1.124 28 M CB -0.713 31.884 32.600 -0.005 0.000 1.353 28 M HN -0.033 nan 8.290 nan 0.000 0.410 29 K N 0.178 120.582 120.400 0.006 0.000 2.281 29 K HA -0.144 4.176 4.320 0.000 0.000 0.203 29 K C 1.686 178.311 176.600 0.043 0.000 1.046 29 K CA 1.384 57.679 56.287 0.015 0.000 0.938 29 K CB -0.959 31.546 32.500 0.007 0.000 0.737 29 K HN 0.169 nan 8.250 nan 0.000 0.458 30 L N 0.694 121.942 121.223 0.042 0.000 2.102 30 L HA 0.205 4.545 4.340 0.000 0.000 0.202 30 L C 2.197 179.146 176.870 0.132 0.000 1.076 30 L CA 1.188 56.087 54.840 0.098 0.000 0.761 30 L CB -0.220 41.826 42.059 -0.021 0.000 0.921 30 L HN 0.208 nan 8.230 nan 0.000 0.444 31 I N -0.701 119.884 120.570 0.024 0.000 2.264 31 I HA -0.263 3.907 4.170 0.000 0.000 0.248 31 I C 2.242 178.380 176.117 0.036 0.000 1.111 31 I CA 1.464 62.769 61.300 0.009 0.000 1.382 31 I CB -0.865 37.112 38.000 -0.038 0.000 1.060 31 I HN 0.417 nan 8.210 nan 0.000 0.418 32 G N -0.421 108.401 108.800 0.038 0.000 2.464 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 32 G C 1.595 176.482 174.900 -0.021 0.000 1.138 32 G CA 0.818 45.934 45.100 0.027 0.000 0.793 32 G HN 0.272 nan 8.290 nan 0.000 0.539 33 T N 0.441 115.006 114.554 0.018 0.000 3.014 33 T HA 0.086 4.436 4.350 0.000 0.000 0.263 33 T C 1.140 175.630 174.700 -0.350 0.000 1.078 33 T CA 0.476 62.507 62.100 -0.114 0.000 1.135 33 T CB -0.133 68.732 68.868 -0.004 0.000 0.895 33 T HN 0.238 nan 8.240 nan 0.000 0.480 34 F N 0.380 120.256 119.950 -0.123 0.000 2.683 34 F HA 0.448 4.975 4.527 0.000 0.000 0.306 34 F C 1.574 177.240 175.800 -0.223 0.000 1.102 34 F CA -0.909 57.007 58.000 -0.140 0.000 1.244 34 F CB -0.031 38.924 39.000 -0.076 0.000 1.029 34 F HN 0.166 nan 8.300 nan 0.000 0.545 35 G N 1.686 110.358 108.800 -0.213 0.000 2.305 35 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 35 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 35 G C 0.314 175.103 174.900 -0.185 0.000 1.036 35 G CA 0.114 44.943 45.100 -0.452 0.000 0.887 35 G HN 0.335 nan 8.290 nan 0.000 0.505 36 L N -1.356 119.830 121.223 -0.061 0.000 2.470 36 L HA 0.408 4.748 4.340 0.000 0.000 0.243 36 L C 1.870 178.725 176.870 -0.027 0.000 1.227 36 L CA -0.108 54.707 54.840 -0.042 0.000 0.824 36 L CB 0.252 42.277 42.059 -0.057 0.000 1.175 36 L HN 0.214 nan 8.230 nan 0.000 0.503 37 K N -0.147 120.229 120.400 -0.039 0.000 2.312 37 K HA 0.271 4.592 4.320 0.000 0.000 0.206 37 K C -0.309 176.263 176.600 -0.046 0.000 1.121 37 K CA 0.095 56.369 56.287 -0.021 0.000 0.923 37 K CB 0.199 32.691 32.500 -0.013 0.000 1.162 37 K HN 0.558 nan 8.250 nan 0.000 0.478 38 N N 1.065 119.714 118.700 -0.085 0.000 2.321 38 N HA 0.210 4.951 4.740 0.000 0.000 0.290 38 N C 0.195 175.556 175.510 -0.248 0.000 1.212 38 N CA -0.662 52.317 53.050 -0.119 0.000 0.767 38 N CB 1.891 40.342 38.487 -0.061 0.000 1.494 38 N HN -0.168 nan 8.380 nan 0.000 0.479 39 K N 0.790 120.970 120.400 -0.366 0.000 2.218 39 K HA -0.207 4.113 4.320 0.000 0.000 0.205 39 K C 1.697 177.637 176.600 -1.100 0.000 1.046 39 K CA 1.313 57.137 56.287 -0.771 0.000 0.933 39 K CB -0.017 31.943 32.500 -0.900 0.000 0.728 39 K HN 0.605 nan 8.250 nan 0.000 0.454 40 R N 1.366 121.525 120.500 -0.568 0.000 2.132 40 R HA -0.194 4.147 4.340 0.000 0.000 0.233 40 R C 1.934 177.999 176.300 -0.392 0.000 1.125 40 R CA 1.855 57.787 56.100 -0.280 0.000 0.914 40 R CB -0.916 29.333 30.300 -0.084 0.000 0.845 40 R HN 0.173 nan 8.270 nan 0.000 0.431 41 E N 0.631 120.645 120.200 -0.310 0.000 2.149 41 E HA -0.277 4.073 4.350 0.000 0.000 0.215 41 E C 2.186 178.637 176.600 -0.249 0.000 1.055 41 E CA 2.291 58.547 56.400 -0.241 0.000 0.870 41 E CB -0.449 29.143 29.700 -0.180 0.000 0.764 41 E HN 0.291 nan 8.360 nan 0.000 0.463 42 V N 0.483 120.195 119.914 -0.337 0.000 2.324 42 V HA -0.248 3.872 4.120 0.000 0.000 0.250 42 V C 2.092 178.092 176.094 -0.157 0.000 1.060 42 V CA 1.865 63.981 62.300 -0.306 0.000 1.042 42 V CB -0.655 30.924 31.823 -0.408 0.000 0.650 42 V HN 0.383 nan 8.190 nan 0.000 0.450 43 W N 0.390 121.616 121.300 -0.123 0.000 2.418 43 W HA -0.008 4.652 4.660 0.000 0.000 0.292 43 W C 2.624 179.057 176.519 -0.143 0.000 1.213 43 W CA 1.094 58.375 57.345 -0.106 0.000 1.283 43 W CB -0.947 28.478 29.460 -0.059 0.000 1.119 43 W HN 0.246 nan 8.180 nan 0.000 0.542 44 R N 0.882 121.371 120.500 -0.019 0.000 2.103 44 R HA -0.175 4.166 4.340 0.000 0.000 0.242 44 R C 1.802 178.073 176.300 -0.048 0.000 1.142 44 R CA 2.216 58.263 56.100 -0.089 0.000 0.960 44 R CB -0.590 29.610 30.300 -0.167 0.000 0.858 44 R HN 0.019 nan 8.270 nan 0.000 0.439 45 V N 1.381 121.255 119.914 -0.067 0.000 2.323 45 V HA -0.215 3.906 4.120 0.000 0.000 0.244 45 V C 2.447 178.508 176.094 -0.056 0.000 1.041 45 V CA 1.903 64.153 62.300 -0.084 0.000 1.025 45 V CB -0.527 31.214 31.823 -0.136 0.000 0.656 45 V HN 0.442 nan 8.190 nan 0.000 0.451 46 Q N -0.312 119.483 119.800 -0.008 0.000 2.084 46 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 46 Q C 2.279 178.292 176.000 0.021 0.000 0.978 46 Q CA 2.165 57.977 55.803 0.016 0.000 0.844 46 Q CB -0.447 28.340 28.738 0.082 0.000 0.898 46 Q HN 0.704 nan 8.270 nan 0.000 0.426 47 M N 0.279 119.901 119.600 0.037 0.000 2.202 47 M HA -0.148 4.332 4.480 0.000 0.000 0.262 47 M C 1.670 177.999 176.300 0.047 0.000 1.063 47 M CA 1.689 57.011 55.300 0.038 0.000 1.097 47 M CB -0.149 32.474 32.600 0.040 0.000 1.382 47 M HN 0.126 nan 8.290 nan 0.000 0.413 48 I N -0.292 120.298 120.570 0.034 0.000 2.193 48 I HA -0.197 3.974 4.170 0.000 0.000 0.240 48 I C 2.327 178.512 176.117 0.114 0.000 1.084 48 I CA 1.009 62.358 61.300 0.081 0.000 1.365 48 I CB -0.507 37.498 38.000 0.009 0.000 1.064 48 I HN 0.442 nan 8.210 nan 0.000 0.410 49 L N 1.254 122.444 121.223 -0.056 0.000 2.129 49 L HA -0.234 4.106 4.340 0.000 0.000 0.212 49 L C 2.475 179.392 176.870 0.078 0.000 1.087 49 L CA 2.070 56.840 54.840 -0.117 0.000 0.757 49 L CB -0.555 41.436 42.059 -0.114 0.000 0.896 49 L HN 0.207 nan 8.230 nan 0.000 0.434 50 A N -0.059 122.813 122.820 0.088 0.000 1.851 50 A HA -0.260 4.060 4.320 0.000 0.000 0.216 50 A C 2.288 179.947 177.584 0.126 0.000 1.195 50 A CA 2.157 54.245 52.037 0.086 0.000 0.622 50 A CB -0.660 18.371 19.000 0.052 0.000 0.831 50 A HN 0.531 nan 8.150 nan 0.000 0.444 51 K N -1.363 119.126 120.400 0.147 0.000 2.173 51 K HA -0.213 4.107 4.320 0.000 0.000 0.207 51 K C 1.635 178.245 176.600 0.016 0.000 1.046 51 K CA 1.814 58.139 56.287 0.064 0.000 0.929 51 K CB -0.456 32.057 32.500 0.021 0.000 0.720 51 K HN 0.509 nan 8.250 nan 0.000 0.453 52 F N 0.645 120.564 119.950 -0.052 0.000 2.074 52 F HA -0.066 4.461 4.527 0.000 0.000 0.293 52 F C 2.664 178.440 175.800 -0.040 0.000 1.116 52 F CA 1.133 59.100 58.000 -0.054 0.000 1.212 52 F CB -0.589 38.377 39.000 -0.056 0.000 0.998 52 F HN -0.072 nan 8.300 nan 0.000 0.471 53 R N 0.602 121.214 120.500 0.187 0.000 2.092 53 R HA -0.112 4.228 4.340 0.000 0.000 0.231 53 R C 2.127 178.453 176.300 0.042 0.000 1.119 53 R CA 1.135 57.289 56.100 0.089 0.000 0.970 53 R CB -0.059 30.282 30.300 0.067 0.000 0.864 53 R HN -0.062 nan 8.270 nan 0.000 0.440 54 K N 0.097 120.517 120.400 0.034 0.000 2.209 54 K HA -0.062 4.258 4.320 0.000 0.000 0.204 54 K C 1.732 178.322 176.600 -0.017 0.000 1.048 54 K CA 1.345 57.635 56.287 0.005 0.000 0.940 54 K CB -0.084 32.416 32.500 0.001 0.000 0.729 54 K HN 0.316 nan 8.250 nan 0.000 0.451 55 A N 0.457 123.257 122.820 -0.033 0.000 2.081 55 A HA 0.165 4.485 4.320 0.000 0.000 0.214 55 A C 2.230 179.785 177.584 -0.049 0.000 1.158 55 A CA 1.179 53.176 52.037 -0.066 0.000 0.724 55 A CB -0.137 18.783 19.000 -0.133 0.000 0.826 55 A HN 0.229 nan 8.150 nan 0.000 0.463 56 A N 0.208 123.016 122.820 -0.018 0.000 1.872 56 A HA -0.060 4.260 4.320 0.000 0.000 0.214 56 A C 2.205 179.781 177.584 -0.012 0.000 1.187 56 A CA 1.457 53.489 52.037 -0.009 0.000 0.614 56 A CB -0.478 18.535 19.000 0.022 0.000 0.826 56 A HN 0.494 nan 8.150 nan 0.000 0.442 57 R N 0.011 120.507 120.500 -0.005 0.000 2.083 57 R HA -0.204 4.136 4.340 0.000 0.000 0.237 57 R C 2.220 178.511 176.300 -0.015 0.000 1.137 57 R CA 1.885 57.981 56.100 -0.008 0.000 0.951 57 R CB -0.370 29.928 30.300 -0.003 0.000 0.851 57 R HN 0.704 nan 8.270 nan 0.000 0.434 58 E N 0.413 120.601 120.200 -0.020 0.000 2.130 58 E HA -0.233 4.117 4.350 0.000 0.000 0.196 58 E C 1.855 178.440 176.600 -0.025 0.000 0.998 58 E CA 1.544 57.929 56.400 -0.023 0.000 0.806 58 E CB -0.069 29.612 29.700 -0.031 0.000 0.738 58 E HN 0.475 nan 8.360 nan 0.000 0.459 59 L N 0.216 121.421 121.223 -0.030 0.000 2.209 59 L HA -0.071 4.269 4.340 0.000 0.000 0.207 59 L C 2.481 179.336 176.870 -0.024 0.000 1.094 59 L CA 0.051 54.873 54.840 -0.031 0.000 0.790 59 L CB -0.240 41.794 42.059 -0.043 0.000 0.932 59 L HN 0.255 nan 8.230 nan 0.000 0.447 60 L N 0.244 121.453 121.223 -0.023 0.000 2.265 60 L HA -0.119 4.221 4.340 0.000 0.000 0.215 60 L C 2.147 179.007 176.870 -0.018 0.000 1.117 60 L CA 1.633 56.460 54.840 -0.022 0.000 0.782 60 L CB -1.244 40.803 42.059 -0.021 0.000 0.914 60 L HN 0.330 nan 8.230 nan 0.000 0.441 61 T N -0.189 114.356 114.554 -0.016 0.000 3.163 61 T HA 0.070 4.420 4.350 0.000 0.000 0.260 61 T C 0.938 175.631 174.700 -0.011 0.000 1.156 61 T CA 0.262 62.355 62.100 -0.013 0.000 1.072 61 T CB -0.276 68.585 68.868 -0.012 0.000 0.937 61 T HN 0.081 nan 8.240 nan 0.000 0.528 62 L N 0.200 121.415 121.223 -0.012 0.000 2.313 62 L HA 0.487 4.827 4.340 0.000 0.000 0.268 62 L C 0.402 177.266 176.870 -0.009 0.000 1.010 62 L CA -1.310 53.525 54.840 -0.009 0.000 0.814 62 L CB 0.832 42.887 42.059 -0.007 0.000 1.304 62 L HN -0.015 nan 8.230 nan 0.000 0.441 63 D N 1.851 122.248 120.400 -0.006 0.000 2.399 63 D HA 0.040 4.680 4.640 0.000 0.000 0.241 63 D C -1.598 174.699 176.300 -0.006 0.000 1.133 63 D CA -1.125 52.871 54.000 -0.006 0.000 0.890 63 D CB 1.722 42.520 40.800 -0.003 0.000 1.201 63 D HN 0.303 nan 8.370 nan 0.000 0.432 64 P HA -0.092 nan 4.420 nan 0.000 0.225 64 P C 0.103 177.402 177.300 -0.003 0.000 1.148 64 P CA 1.039 64.134 63.100 -0.010 0.000 0.779 64 P CB 0.277 31.969 31.700 -0.014 0.000 0.780 65 K N -0.049 120.351 120.400 0.001 0.000 2.593 65 K HA 0.156 4.476 4.320 0.000 0.000 0.208 65 K C 0.279 176.885 176.600 0.011 0.000 1.051 65 K CA -0.346 55.944 56.287 0.006 0.000 1.111 65 K CB 0.370 32.873 32.500 0.004 0.000 0.849 65 K HN 0.071 nan 8.250 nan 0.000 0.479 66 D N 1.886 122.293 120.400 0.012 0.000 2.383 66 D HA 0.031 4.672 4.640 0.000 0.000 0.252 66 D C -1.812 174.507 176.300 0.032 0.000 1.166 66 D CA -1.853 52.157 54.000 0.017 0.000 0.879 66 D CB 1.503 42.311 40.800 0.013 0.000 1.164 66 D HN -0.089 nan 8.370 nan 0.000 0.462 67 P HA -0.181 nan 4.420 nan 0.000 0.217 67 P C 1.369 178.724 177.300 0.092 0.000 1.151 67 P CA 1.030 64.159 63.100 0.048 0.000 0.849 67 P CB 0.245 31.962 31.700 0.028 0.000 0.787 68 R N -0.199 120.347 120.500 0.076 0.000 2.075 68 R HA -0.148 4.192 4.340 0.000 0.000 0.230 68 R C 2.457 178.802 176.300 0.075 0.000 1.140 68 R CA 1.678 57.834 56.100 0.093 0.000 0.928 68 R CB -0.595 29.733 30.300 0.048 0.000 0.834 68 R HN -0.023 nan 8.270 nan 0.000 0.429 69 R N 0.706 121.226 120.500 0.034 0.000 2.097 69 R HA -0.180 4.160 4.340 0.000 0.000 0.236 69 R C 2.463 178.775 176.300 0.020 0.000 1.135 69 R CA 2.203 58.306 56.100 0.006 0.000 0.934 69 R CB -0.692 29.608 30.300 -0.001 0.000 0.846 69 R HN 0.295 nan 8.270 nan 0.000 0.431 70 L N -0.178 121.075 121.223 0.050 0.000 2.103 70 L HA -0.253 4.087 4.340 0.000 0.000 0.215 70 L C 2.507 179.456 176.870 0.131 0.000 1.080 70 L CA 1.695 56.578 54.840 0.071 0.000 0.764 70 L CB -0.598 41.506 42.059 0.076 0.000 0.890 70 L HN 0.293 nan 8.230 nan 0.000 0.435 71 F N 0.295 120.239 119.950 -0.010 0.000 2.243 71 F HA 0.001 4.528 4.527 0.000 0.000 0.287 71 F C 2.442 178.235 175.800 -0.012 0.000 1.067 71 F CA 1.072 59.067 58.000 -0.008 0.000 1.304 71 F CB -0.193 38.802 39.000 -0.008 0.000 1.087 71 F HN -0.051 nan 8.300 nan 0.000 0.513 72 E N -0.059 119.932 120.200 -0.349 0.000 2.152 72 E HA -0.049 4.301 4.350 0.000 0.000 0.192 72 E C 2.379 178.815 176.600 -0.274 0.000 0.983 72 E CA 0.758 56.890 56.400 -0.446 0.000 0.818 72 E CB -0.536 29.019 29.700 -0.241 0.000 0.758 72 E HN 0.555 nan 8.360 nan 0.000 0.467 73 G N 1.525 110.234 108.800 -0.152 0.000 2.453 73 G HA2 -0.342 3.618 3.960 0.000 0.000 0.215 73 G HA3 -0.342 3.618 3.960 0.000 0.000 0.215 73 G C 1.762 176.602 174.900 -0.100 0.000 1.201 73 G CA 1.399 46.438 45.100 -0.101 0.000 0.784 73 G HN 0.389 nan 8.290 nan 0.000 0.545 74 S N 1.714 117.365 115.700 -0.082 0.000 2.359 74 S HA -0.071 4.400 4.470 0.000 0.000 0.223 74 S C 2.647 177.202 174.600 -0.075 0.000 1.039 74 S CA 1.916 60.087 58.200 -0.048 0.000 1.042 74 S CB -0.877 62.328 63.200 0.008 0.000 0.915 74 S HN 0.731 nan 8.310 nan 0.000 0.439 75 A N 1.667 124.382 122.820 -0.175 0.000 1.978 75 A HA 0.023 4.343 4.320 0.000 0.000 0.220 75 A C 2.233 179.736 177.584 -0.136 0.000 1.170 75 A CA 1.630 53.556 52.037 -0.185 0.000 0.636 75 A CB -0.829 17.932 19.000 -0.398 0.000 0.810 75 A HN 0.527 nan 8.150 nan 0.000 0.448 76 L N -0.360 120.770 121.223 -0.155 0.000 2.027 76 L HA -0.069 4.271 4.340 0.000 0.000 0.206 76 L C 2.259 179.106 176.870 -0.037 0.000 1.074 76 L CA 1.619 56.381 54.840 -0.131 0.000 0.745 76 L CB -0.464 41.511 42.059 -0.141 0.000 0.898 76 L HN 0.395 nan 8.230 nan 0.000 0.433 77 L N -0.403 120.806 121.223 -0.023 0.000 2.017 77 L HA -0.218 4.123 4.340 0.000 0.000 0.208 77 L C 2.812 179.719 176.870 0.062 0.000 1.073 77 L CA 1.755 56.600 54.840 0.009 0.000 0.745 77 L CB -0.689 41.354 42.059 -0.027 0.000 0.894 77 L HN 0.376 nan 8.230 nan 0.000 0.432 78 R N 0.758 121.300 120.500 0.071 0.000 2.133 78 R HA -0.219 4.121 4.340 0.000 0.000 0.247 78 R C 2.287 178.710 176.300 0.205 0.000 1.151 78 R CA 1.716 57.912 56.100 0.161 0.000 0.971 78 R CB -0.168 30.199 30.300 0.112 0.000 0.866 78 R HN 0.314 nan 8.270 nan 0.000 0.447 79 R N -0.588 119.989 120.500 0.127 0.000 2.115 79 R HA -0.016 4.324 4.340 0.000 0.000 0.226 79 R C 2.161 178.589 176.300 0.213 0.000 1.100 79 R CA 1.320 57.505 56.100 0.141 0.000 0.980 79 R CB -0.176 30.125 30.300 0.002 0.000 0.875 79 R HN 0.189 nan 8.270 nan 0.000 0.445 80 M N -0.515 119.207 119.600 0.203 0.000 2.394 80 M HA -0.060 4.420 4.480 0.000 0.000 0.264 80 M C 1.346 177.832 176.300 0.310 0.000 1.073 80 M CA 1.218 56.649 55.300 0.217 0.000 1.111 80 M CB -0.023 32.666 32.600 0.148 0.000 1.401 80 M HN 0.027 nan 8.290 nan 0.000 0.448 81 F N 0.307 120.331 119.950 0.123 0.000 2.179 81 F HA 0.007 4.534 4.527 0.000 0.000 0.292 81 F C 1.960 177.834 175.800 0.125 0.000 1.089 81 F CA 1.246 59.308 58.000 0.103 0.000 1.295 81 F CB -0.519 38.527 39.000 0.078 0.000 1.041 81 F HN 0.031 nan 8.300 nan 0.000 0.487 82 K N -1.127 119.459 120.400 0.311 0.000 2.211 82 K HA -0.206 4.114 4.320 0.000 0.000 0.204 82 K C 1.388 178.068 176.600 0.133 0.000 1.047 82 K CA 1.427 57.815 56.287 0.168 0.000 0.935 82 K CB -0.287 32.353 32.500 0.233 0.000 0.728 82 K HN 0.276 nan 8.250 nan 0.000 0.452 83 Y N -0.005 120.344 120.300 0.082 0.000 2.457 83 Y HA 0.197 4.747 4.550 0.000 0.000 0.263 83 Y C 0.922 176.860 175.900 0.064 0.000 1.164 83 Y CA -0.175 57.959 58.100 0.058 0.000 1.274 83 Y CB 0.425 38.916 38.460 0.051 0.000 1.097 83 Y HN 0.106 nan 8.280 nan 0.000 0.523 84 G N 1.422 110.365 108.800 0.239 0.000 2.363 84 G HA2 -0.267 3.694 3.960 0.000 0.000 0.286 84 G HA3 -0.267 3.694 3.960 0.000 0.000 0.286 84 G C 0.447 175.439 174.900 0.153 0.000 0.975 84 G CA 0.656 45.879 45.100 0.205 0.000 1.309 84 G HN 0.509 nan 8.290 nan 0.000 0.491 85 L N -0.883 120.430 121.223 0.151 0.000 2.609 85 L HA 0.432 4.772 4.340 0.000 0.000 0.230 85 L C 1.198 178.088 176.870 0.033 0.000 1.064 85 L CA 0.289 55.163 54.840 0.057 0.000 0.873 85 L CB 0.203 42.269 42.059 0.013 0.000 1.139 85 L HN 0.322 nan 8.230 nan 0.000 0.490 86 L N -0.404 120.855 121.223 0.060 0.000 2.362 86 L HA 0.414 4.754 4.340 0.000 0.000 0.271 86 L C 0.005 176.875 176.870 -0.000 0.000 1.002 86 L CA -0.536 54.296 54.840 -0.014 0.000 0.818 86 L CB 2.192 44.221 42.059 -0.050 0.000 1.298 86 L HN -0.019 nan 8.230 nan 0.000 0.420 87 S N -0.115 115.569 115.700 -0.027 0.000 2.610 87 S HA 0.251 4.721 4.470 0.000 0.000 0.273 87 S C 0.736 175.279 174.600 -0.096 0.000 1.274 87 S CA -0.774 57.453 58.200 0.045 0.000 1.023 87 S CB 1.616 64.838 63.200 0.036 0.000 0.962 87 S HN 0.653 nan 8.310 nan 0.000 0.523 88 E N 1.417 121.642 120.200 0.042 0.000 2.217 88 E HA -0.285 4.066 4.350 0.000 0.000 0.219 88 E C 0.996 177.536 176.600 -0.101 0.000 1.070 88 E CA 2.201 58.577 56.400 -0.040 0.000 0.889 88 E CB -0.491 29.359 29.700 0.251 0.000 0.768 88 E HN 0.825 nan 8.360 nan 0.000 0.465 89 Q N 0.268 120.057 119.800 -0.018 0.000 2.404 89 Q HA 0.107 4.447 4.340 0.000 0.000 0.272 89 Q C -0.384 175.635 176.000 0.032 0.000 0.939 89 Q CA 0.167 55.975 55.803 0.008 0.000 0.945 89 Q CB 0.186 28.940 28.738 0.027 0.000 1.195 89 Q HN 0.298 nan 8.270 nan 0.000 0.415 90 E N -0.039 120.167 120.200 0.010 0.000 3.918 90 E HA 0.115 4.466 4.350 0.000 0.000 0.183 90 E C 0.361 177.055 176.600 0.156 0.000 1.021 90 E CA -0.194 56.312 56.400 0.176 0.000 1.431 90 E CB 0.582 30.272 29.700 -0.016 0.000 1.140 90 E HN 0.181 nan 8.360 nan 0.000 0.435 91 R N 1.178 121.695 120.500 0.028 0.000 2.177 91 R HA -0.080 4.260 4.340 0.000 0.000 0.221 91 R C 0.869 177.153 176.300 -0.027 0.000 1.110 91 R CA 0.991 57.068 56.100 -0.039 0.000 0.875 91 R CB -0.897 29.375 30.300 -0.047 0.000 0.810 91 R HN 0.005 nan 8.270 nan 0.000 0.437 92 K N 2.012 122.364 120.400 -0.081 0.000 2.456 92 K HA -0.202 4.118 4.320 0.000 0.000 0.254 92 K C 1.379 177.897 176.600 -0.137 0.000 1.032 92 K CA 0.373 56.566 56.287 -0.157 0.000 1.133 92 K CB -0.191 32.129 32.500 -0.300 0.000 0.755 92 K HN 0.295 nan 8.250 nan 0.000 0.469 93 L N 3.058 124.224 121.223 -0.095 0.000 2.043 93 L HA -0.276 4.065 4.340 0.000 0.000 0.212 93 L C 1.683 178.525 176.870 -0.046 0.000 1.075 93 L CA 1.913 56.722 54.840 -0.051 0.000 0.752 93 L CB -0.271 41.760 42.059 -0.048 0.000 0.891 93 L HN 0.859 nan 8.230 nan 0.000 0.432 94 D N -0.953 119.377 120.400 -0.117 0.000 2.254 94 D HA -0.260 4.380 4.640 0.000 0.000 0.201 94 D C 1.813 178.118 176.300 0.008 0.000 0.998 94 D CA 1.472 55.409 54.000 -0.105 0.000 0.885 94 D CB 0.067 40.741 40.800 -0.212 0.000 0.915 94 D HN 0.377 nan 8.370 nan 0.000 0.460 95 Y N 0.122 120.412 120.300 -0.016 0.000 2.457 95 Y HA -0.059 4.492 4.550 0.000 0.000 0.292 95 Y C 2.438 178.332 175.900 -0.011 0.000 1.125 95 Y CA -0.187 57.903 58.100 -0.017 0.000 1.254 95 Y CB -0.629 37.813 38.460 -0.029 0.000 1.012 95 Y HN -0.139 nan 8.280 nan 0.000 0.555 96 V N 0.190 120.195 119.914 0.153 0.000 2.453 96 V HA -0.315 3.805 4.120 0.000 0.000 0.252 96 V C 2.211 178.358 176.094 0.087 0.000 1.068 96 V CA 1.606 63.970 62.300 0.107 0.000 1.070 96 V CB -0.826 31.052 31.823 0.091 0.000 0.664 96 V HN 0.338 nan 8.190 nan 0.000 0.461 97 L N 0.530 121.804 121.223 0.086 0.000 2.023 97 L HA 0.100 4.440 4.340 0.000 0.000 0.205 97 L C 2.124 179.024 176.870 0.051 0.000 1.073 97 L CA 1.345 56.222 54.840 0.062 0.000 0.745 97 L CB -1.159 40.933 42.059 0.055 0.000 0.900 97 L HN 0.434 nan 8.230 nan 0.000 0.435 98 G N 2.055 110.898 108.800 0.072 0.000 3.100 98 G HA2 0.222 4.183 3.960 0.000 0.000 0.246 98 G HA3 0.222 4.183 3.960 0.000 0.000 0.246 98 G C 0.108 175.011 174.900 0.005 0.000 0.898 98 G CA -0.096 45.030 45.100 0.042 0.000 1.934 98 G HN 0.105 nan 8.290 nan 0.000 0.600 99 L N 1.608 122.827 121.223 -0.006 0.000 2.294 99 L HA 0.251 4.592 4.340 0.000 0.000 0.283 99 L C 0.225 177.070 176.870 -0.042 0.000 1.015 99 L CA -0.711 54.106 54.840 -0.039 0.000 0.831 99 L CB 1.400 43.417 42.059 -0.070 0.000 1.217 99 L HN 0.028 nan 8.230 nan 0.000 0.420 100 T N 2.966 117.504 114.554 -0.028 0.000 2.916 100 T HA 0.146 4.497 4.350 0.000 0.000 0.303 100 T C 1.679 176.357 174.700 -0.037 0.000 1.025 100 T CA -0.158 61.943 62.100 0.001 0.000 1.142 100 T CB 1.486 70.395 68.868 0.069 0.000 0.947 100 T HN 0.410 nan 8.240 nan 0.000 0.544 101 I N 1.237 121.787 120.570 -0.034 0.000 2.493 101 I HA -0.162 4.008 4.170 0.000 0.000 0.254 101 I C 2.459 178.509 176.117 -0.112 0.000 1.160 101 I CA 1.134 62.379 61.300 -0.092 0.000 1.445 101 I CB -0.327 37.620 38.000 -0.088 0.000 1.086 101 I HN 0.764 nan 8.210 nan 0.000 0.433 102 H N 1.404 120.402 119.070 -0.120 0.000 2.421 102 H HA -0.181 4.375 4.556 0.000 0.000 0.298 102 H C 2.105 177.448 175.328 0.024 0.000 1.087 102 H CA 1.786 57.794 56.048 -0.067 0.000 1.330 102 H CB 0.013 29.810 29.762 0.059 0.000 1.388 102 H HN 0.161 nan 8.280 nan 0.000 0.526 103 K N -0.484 119.777 120.400 -0.232 0.000 2.031 103 K HA -0.057 4.264 4.320 0.000 0.000 0.205 103 K C 2.013 178.529 176.600 -0.140 0.000 1.049 103 K CA 1.000 57.143 56.287 -0.239 0.000 0.939 103 K CB -0.131 32.281 32.500 -0.146 0.000 0.717 103 K HN 0.310 nan 8.250 nan 0.000 0.438 104 L N 0.916 122.054 121.223 -0.141 0.000 2.291 104 L HA -0.027 4.314 4.340 0.000 0.000 0.214 104 L C 1.813 178.615 176.870 -0.114 0.000 1.120 104 L CA 1.409 56.168 54.840 -0.134 0.000 0.799 104 L CB -0.155 41.785 42.059 -0.198 0.000 0.925 104 L HN 0.248 nan 8.230 nan 0.000 0.446 105 M N -0.998 118.501 119.600 -0.169 0.000 2.288 105 M HA -0.129 4.351 4.480 0.000 0.000 0.266 105 M C 2.033 178.389 176.300 0.094 0.000 1.072 105 M CA 1.179 56.343 55.300 -0.227 0.000 1.132 105 M CB -0.417 31.669 32.600 -0.858 0.000 1.386 105 M HN 0.395 nan 8.290 nan 0.000 0.432 106 E N 0.491 120.802 120.200 0.186 0.000 2.338 106 E HA -0.130 4.220 4.350 0.000 0.000 0.197 106 E C 0.703 177.380 176.600 0.128 0.000 1.007 106 E CA 0.542 57.088 56.400 0.243 0.000 0.849 106 E CB 0.337 30.100 29.700 0.105 0.000 0.774 106 E HN 0.172 nan 8.360 nan 0.000 0.506 107 R N 1.329 121.878 120.500 0.081 0.000 3.351 107 R HA 0.229 4.570 4.340 0.000 0.000 0.296 107 R C -0.377 175.982 176.300 0.099 0.000 1.427 107 R CA 0.038 56.184 56.100 0.078 0.000 1.257 107 R CB -0.090 30.252 30.300 0.070 0.000 1.378 107 R HN 0.097 nan 8.270 nan 0.000 0.610 108 R N -0.447 120.123 120.500 0.117 0.000 2.787 108 R HA 0.262 4.602 4.340 0.000 0.000 0.271 108 R C 1.186 177.569 176.300 0.138 0.000 0.993 108 R CA -0.902 55.276 56.100 0.130 0.000 0.993 108 R CB 1.107 31.474 30.300 0.112 0.000 1.155 108 R HN -0.038 nan 8.270 nan 0.000 0.486 109 L N 1.466 122.791 121.223 0.170 0.000 2.187 109 L HA -0.211 4.130 4.340 0.000 0.000 0.213 109 L C 2.138 179.037 176.870 0.049 0.000 1.100 109 L CA 1.779 56.676 54.840 0.094 0.000 0.765 109 L CB -0.163 41.941 42.059 0.075 0.000 0.904 109 L HN 0.586 nan 8.230 nan 0.000 0.437 110 Q N -0.697 119.145 119.800 0.069 0.000 1.941 110 Q HA -0.146 4.195 4.340 0.000 0.000 0.201 110 Q C 2.188 178.240 176.000 0.087 0.000 0.982 110 Q CA 2.422 58.256 55.803 0.053 0.000 0.839 110 Q CB -0.716 28.049 28.738 0.045 0.000 0.904 110 Q HN 0.473 nan 8.270 nan 0.000 0.427 111 T N 1.606 116.234 114.554 0.123 0.000 2.822 111 T HA -0.152 4.198 4.350 0.000 0.000 0.270 111 T C 1.751 176.535 174.700 0.140 0.000 1.064 111 T CA 1.055 63.244 62.100 0.149 0.000 1.131 111 T CB 0.047 69.041 68.868 0.209 0.000 0.858 111 T HN 0.089 nan 8.240 nan 0.000 0.483 112 R N 0.492 121.050 120.500 0.096 0.000 2.055 112 R HA 0.120 4.460 4.340 0.000 0.000 0.226 112 R C 2.625 178.941 176.300 0.027 0.000 1.135 112 R CA 0.606 56.737 56.100 0.051 0.000 0.959 112 R CB -1.188 29.131 30.300 0.032 0.000 0.854 112 R HN 0.318 nan 8.270 nan 0.000 0.431 113 V N 1.541 121.467 119.914 0.021 0.000 2.380 113 V HA -0.267 3.853 4.120 0.000 0.000 0.251 113 V C 2.132 178.257 176.094 0.052 0.000 1.063 113 V CA 1.959 64.255 62.300 -0.007 0.000 1.055 113 V CB -0.669 31.132 31.823 -0.037 0.000 0.657 113 V HN 0.180 nan 8.190 nan 0.000 0.455 114 F N 1.284 121.217 119.950 -0.027 0.000 2.128 114 F HA -0.047 4.480 4.527 0.000 0.000 0.295 114 F C 2.156 177.948 175.800 -0.012 0.000 1.100 114 F CA 1.579 59.573 58.000 -0.010 0.000 1.260 114 F CB -0.307 38.676 39.000 -0.028 0.000 1.009 114 F HN -0.057 nan 8.300 nan 0.000 0.476 115 K N 0.735 121.003 120.400 -0.221 0.000 2.589 115 K HA 0.053 4.373 4.320 0.000 0.000 0.192 115 K C 0.690 177.154 176.600 -0.226 0.000 1.029 115 K CA 0.344 56.433 56.287 -0.329 0.000 1.031 115 K CB -0.306 32.141 32.500 -0.089 0.000 0.821 115 K HN 0.374 nan 8.250 nan 0.000 0.502 116 L N 0.986 122.103 121.223 -0.176 0.000 3.062 116 L HA 0.129 4.469 4.340 0.000 0.000 0.255 116 L C -0.152 176.655 176.870 -0.105 0.000 1.274 116 L CA -0.285 54.490 54.840 -0.110 0.000 1.047 116 L CB -0.118 41.902 42.059 -0.065 0.000 1.402 116 L HN 0.197 nan 8.230 nan 0.000 0.550 117 N N 0.266 118.854 118.700 -0.187 0.000 2.620 117 N HA -0.258 4.483 4.740 0.000 0.000 0.247 117 N C 1.041 176.536 175.510 -0.026 0.000 1.183 117 N CA 0.939 53.905 53.050 -0.139 0.000 0.768 117 N CB -0.684 37.747 38.487 -0.093 0.000 1.158 117 N HN 0.286 nan 8.380 nan 0.000 0.569 118 L N -0.464 120.758 121.223 -0.003 0.000 2.610 118 L HA 0.303 4.643 4.340 0.000 0.000 0.232 118 L C 0.782 177.745 176.870 0.155 0.000 1.149 118 L CA 0.685 55.571 54.840 0.077 0.000 0.872 118 L CB -0.202 41.854 42.059 -0.005 0.000 0.992 118 L HN 0.298 nan 8.230 nan 0.000 0.447 119 A N -1.762 121.172 122.820 0.189 0.000 2.609 119 A HA 0.440 4.761 4.320 0.000 0.000 0.291 119 A C 0.346 178.127 177.584 0.329 0.000 1.096 119 A CA -0.580 51.711 52.037 0.424 0.000 0.684 119 A CB 0.528 19.780 19.000 0.419 0.000 1.282 119 A HN -0.022 nan 8.150 nan 0.000 0.412 120 N N -0.050 118.789 118.700 0.232 0.000 2.446 120 N HA 0.089 4.829 4.740 0.000 0.000 0.179 120 N C 0.263 175.910 175.510 0.227 0.000 1.054 120 N CA 1.379 54.438 53.050 0.015 0.000 0.905 120 N CB 0.611 38.880 38.487 -0.363 0.000 0.973 120 N HN 0.652 nan 8.380 nan 0.000 0.448 121 S N -1.303 114.626 115.700 0.383 0.000 2.636 121 S HA 0.379 4.849 4.470 0.000 0.000 0.268 121 S C 0.565 175.113 174.600 -0.086 0.000 1.159 121 S CA -0.636 57.672 58.200 0.180 0.000 0.815 121 S CB 0.213 63.482 63.200 0.116 0.000 1.130 121 S HN -0.047 nan 8.310 nan 0.000 0.471 122 I N 1.868 122.046 120.570 -0.654 0.000 2.614 122 I HA -0.054 4.116 4.170 0.000 0.000 0.258 122 I C 1.931 177.822 176.117 -0.377 0.000 1.189 122 I CA 0.829 61.704 61.300 -0.707 0.000 1.462 122 I CB -0.306 37.226 38.000 -0.780 0.000 1.092 122 I HN 0.610 nan 8.210 nan 0.000 0.442 123 H N -1.137 117.855 119.070 -0.129 0.000 2.379 123 H HA -0.042 4.515 4.556 0.000 0.000 0.308 123 H C 2.131 177.469 175.328 0.017 0.000 1.047 123 H CA 1.182 57.203 56.048 -0.046 0.000 1.371 123 H CB -0.315 29.426 29.762 -0.035 0.000 1.449 123 H HN 0.292 nan 8.280 nan 0.000 0.564 124 H N 1.213 120.349 119.070 0.109 0.000 2.292 124 H HA -0.195 4.361 4.556 0.000 0.000 0.292 124 H C 2.545 177.909 175.328 0.061 0.000 1.100 124 H CA 2.386 58.483 56.048 0.082 0.000 1.238 124 H CB -0.277 29.546 29.762 0.101 0.000 1.355 124 H HN 0.155 nan 8.280 nan 0.000 0.484 125 S N -0.305 115.404 115.700 0.016 0.000 2.380 125 S HA -0.234 4.236 4.470 0.000 0.000 0.229 125 S C 2.330 176.872 174.600 -0.097 0.000 1.043 125 S CA 1.486 59.650 58.200 -0.060 0.000 1.038 125 S CB -0.245 62.993 63.200 0.064 0.000 0.872 125 S HN 0.430 nan 8.310 nan 0.000 0.456 126 R N 0.414 120.879 120.500 -0.057 0.000 2.117 126 R HA -0.089 4.251 4.340 0.000 0.000 0.243 126 R C 2.239 178.502 176.300 -0.062 0.000 1.143 126 R CA 1.710 57.780 56.100 -0.049 0.000 0.968 126 R CB -1.193 29.093 30.300 -0.024 0.000 0.863 126 R HN 0.555 nan 8.270 nan 0.000 0.444 127 V N 0.245 120.108 119.914 -0.084 0.000 2.788 127 V HA -0.086 4.035 4.120 0.000 0.000 0.251 127 V C 2.460 178.448 176.094 -0.177 0.000 1.068 127 V CA 0.835 63.071 62.300 -0.105 0.000 1.090 127 V CB -0.550 31.219 31.823 -0.090 0.000 0.710 127 V HN 0.105 nan 8.190 nan 0.000 0.467 128 L N 0.911 122.000 121.223 -0.223 0.000 1.948 128 L HA -0.114 4.226 4.340 0.000 0.000 0.212 128 L C 2.601 179.381 176.870 -0.150 0.000 1.074 128 L CA 1.819 56.514 54.840 -0.242 0.000 0.753 128 L CB -0.748 41.172 42.059 -0.232 0.000 0.888 128 L HN 0.359 nan 8.230 nan 0.000 0.432 129 I N -1.675 118.823 120.570 -0.119 0.000 2.908 129 I HA -0.233 3.938 4.170 0.000 0.000 0.271 129 I C 2.276 178.353 176.117 -0.066 0.000 1.275 129 I CA 1.492 62.737 61.300 -0.093 0.000 1.446 129 I CB -1.117 36.832 38.000 -0.086 0.000 1.092 129 I HN 0.371 nan 8.210 nan 0.000 0.482 130 R N 1.484 121.937 120.500 -0.078 0.000 2.064 130 R HA 0.066 4.406 4.340 0.000 0.000 0.221 130 R C 1.914 178.177 176.300 -0.061 0.000 1.136 130 R CA 0.950 57.014 56.100 -0.060 0.000 0.980 130 R CB -0.362 29.898 30.300 -0.066 0.000 0.876 130 R HN 0.635 nan 8.270 nan 0.000 0.437 131 Q N 1.110 120.837 119.800 -0.122 0.000 2.452 131 Q HA 0.040 4.380 4.340 0.000 0.000 0.214 131 Q C -0.065 175.967 176.000 0.053 0.000 0.966 131 Q CA 0.230 55.964 55.803 -0.115 0.000 0.964 131 Q CB 0.061 28.570 28.738 -0.383 0.000 0.992 131 Q HN 0.264 nan 8.270 nan 0.000 0.517 132 R N -1.306 119.222 120.500 0.047 0.000 3.785 132 R HA -0.186 4.154 4.340 0.000 0.000 0.476 132 R C 0.426 176.808 176.300 0.137 0.000 0.905 132 R CA 1.207 57.354 56.100 0.078 0.000 1.412 132 R CB -2.074 28.277 30.300 0.087 0.000 2.077 132 R HN 0.356 nan 8.270 nan 0.000 0.504 133 H N 0.211 119.264 119.070 -0.028 0.000 2.553 133 H HA 0.052 4.609 4.556 0.000 0.000 0.292 133 H C 0.344 175.566 175.328 -0.176 0.000 1.069 133 H CA 1.379 57.419 56.048 -0.013 0.000 1.203 133 H CB -0.180 29.583 29.762 0.001 0.000 1.346 133 H HN 0.295 nan 8.280 nan 0.000 0.608 134 I N 0.211 120.735 120.570 -0.076 0.000 2.548 134 I HA 0.180 4.350 4.170 0.000 0.000 0.287 134 I C -0.306 175.721 176.117 -0.151 0.000 1.103 134 I CA -0.651 60.525 61.300 -0.207 0.000 1.049 134 I CB 2.322 40.161 38.000 -0.268 0.000 1.232 134 I HN -0.167 nan 8.210 nan 0.000 0.429 135 K N 4.822 125.141 120.400 -0.135 0.000 2.164 135 K HA 0.819 5.139 4.320 0.000 0.000 0.258 135 K C -1.311 175.196 176.600 -0.155 0.000 0.951 135 K CA -0.649 55.571 56.287 -0.113 0.000 0.844 135 K CB 2.556 35.026 32.500 -0.049 0.000 1.099 135 K HN 0.296 nan 8.250 nan 0.000 0.435 136 V N 2.014 121.816 119.914 -0.186 0.000 2.876 136 V HA 0.511 4.631 4.120 0.000 0.000 0.312 136 V C 0.527 176.550 176.094 -0.118 0.000 1.085 136 V CA -0.070 62.105 62.300 -0.209 0.000 0.945 136 V CB 1.397 32.963 31.823 -0.428 0.000 1.017 136 V HN 1.136 nan 8.190 nan 0.000 0.428 137 G N 3.826 112.582 108.800 -0.072 0.000 2.582 137 G HA2 -0.282 3.679 3.960 0.000 0.000 0.288 137 G HA3 -0.282 3.679 3.960 0.000 0.000 0.288 137 G C 0.498 175.384 174.900 -0.023 0.000 1.247 137 G CA 0.799 45.883 45.100 -0.027 0.000 0.972 137 G HN 0.742 nan 8.290 nan 0.000 0.557 138 K N 0.695 121.091 120.400 -0.007 0.000 2.404 138 K HA 0.140 4.460 4.320 0.000 0.000 0.194 138 K C 0.820 177.417 176.600 -0.004 0.000 1.023 138 K CA 0.420 56.704 56.287 -0.004 0.000 1.094 138 K CB 0.152 32.654 32.500 0.003 0.000 0.841 138 K HN 0.431 nan 8.250 nan 0.000 0.523 139 N N 0.561 119.256 118.700 -0.008 0.000 2.525 139 N HA 0.259 4.999 4.740 0.000 0.000 0.288 139 N C -1.459 174.030 175.510 -0.035 0.000 1.242 139 N CA -0.865 52.181 53.050 -0.007 0.000 0.905 139 N CB 0.952 39.450 38.487 0.017 0.000 1.258 139 N HN -0.118 nan 8.380 nan 0.000 0.551 140 L N 1.130 122.336 121.223 -0.028 0.000 2.309 140 L HA 0.649 4.989 4.340 0.000 0.000 0.282 140 L C -1.405 175.427 176.870 -0.062 0.000 1.036 140 L CA -0.578 54.234 54.840 -0.048 0.000 0.806 140 L CB 1.294 43.342 42.059 -0.018 0.000 1.220 140 L HN 0.285 nan 8.230 nan 0.000 0.429 141 V N 6.235 126.074 119.914 -0.126 0.000 2.370 141 V HA 0.370 4.490 4.120 0.000 0.000 0.283 141 V C 0.589 176.636 176.094 -0.079 0.000 1.023 141 V CA -0.437 61.782 62.300 -0.134 0.000 0.857 141 V CB 1.105 32.697 31.823 -0.386 0.000 0.985 141 V HN 0.979 nan 8.190 nan 0.000 0.443 142 N N 4.004 122.694 118.700 -0.016 0.000 2.482 142 N HA -0.006 4.734 4.740 0.000 0.000 0.179 142 N C 0.399 175.916 175.510 0.010 0.000 1.039 142 N CA 0.485 53.532 53.050 -0.005 0.000 0.884 142 N CB 0.690 39.184 38.487 0.011 0.000 1.113 142 N HN 0.417 nan 8.380 nan 0.000 0.440 143 V N 5.085 125.029 119.914 0.049 0.000 2.403 143 V HA 0.129 4.250 4.120 0.000 0.000 0.265 143 V C -1.103 175.042 176.094 0.085 0.000 1.034 143 V CA -0.834 61.508 62.300 0.071 0.000 1.036 143 V CB 1.125 33.011 31.823 0.105 0.000 1.032 143 V HN 0.279 nan 8.190 nan 0.000 0.478 144 P HA -0.098 nan 4.420 nan 0.000 0.220 144 P C 0.675 178.023 177.300 0.080 0.000 1.144 144 P CA 0.846 63.972 63.100 0.043 0.000 0.800 144 P CB 0.320 32.027 31.700 0.012 0.000 0.772 145 S N 0.111 115.861 115.700 0.083 0.000 3.700 145 S HA 0.275 4.745 4.470 0.000 0.000 0.192 145 S C -0.265 174.407 174.600 0.121 0.000 1.430 145 S CA -0.560 57.685 58.200 0.076 0.000 0.999 145 S CB -1.196 62.019 63.200 0.025 0.000 1.411 145 S HN 0.021 nan 8.310 nan 0.000 0.491 146 F N 2.001 121.957 119.950 0.010 0.000 2.397 146 F HA 0.613 5.141 4.527 0.000 0.000 0.331 146 F C 0.107 175.927 175.800 0.034 0.000 1.090 146 F CA -1.145 56.865 58.000 0.017 0.000 1.065 146 F CB 0.933 39.931 39.000 -0.004 0.000 1.184 146 F HN 0.171 nan 8.300 nan 0.000 0.499 147 M N 6.446 125.793 119.600 -0.422 0.000 2.495 147 M HA 0.291 4.771 4.480 0.000 0.000 0.346 147 M C -1.154 175.015 176.300 -0.218 0.000 1.251 147 M CA -0.498 54.727 55.300 -0.126 0.000 1.249 147 M CB 0.008 32.675 32.600 0.111 0.000 1.229 147 M HN 0.254 nan 8.290 nan 0.000 0.450 148 V N 5.656 125.652 119.914 0.138 0.000 2.452 148 V HA -0.020 4.100 4.120 0.000 0.000 0.286 148 V C 0.799 176.832 176.094 -0.101 0.000 0.995 148 V CA 0.430 62.845 62.300 0.191 0.000 1.116 148 V CB -0.843 31.079 31.823 0.165 0.000 0.954 148 V HN 0.581 nan 8.190 nan 0.000 0.473 149 R N 3.514 123.890 120.500 -0.206 0.000 2.410 149 R HA 0.264 4.605 4.340 0.000 0.000 0.288 149 R C 1.387 177.597 176.300 -0.150 0.000 1.051 149 R CA -0.450 55.428 56.100 -0.370 0.000 1.021 149 R CB 0.712 30.732 30.300 -0.466 0.000 1.032 149 R HN 0.660 nan 8.270 nan 0.000 0.481 150 T N 2.243 116.722 114.554 -0.125 0.000 2.565 150 T HA -0.258 4.093 4.350 0.000 0.000 0.265 150 T C 1.526 176.176 174.700 -0.083 0.000 1.082 150 T CA 2.272 64.321 62.100 -0.085 0.000 1.173 150 T CB -0.392 68.412 68.868 -0.106 0.000 0.864 150 T HN 0.825 nan 8.240 nan 0.000 0.425 151 D N 1.533 121.877 120.400 -0.095 0.000 2.157 151 D HA -0.166 4.474 4.640 0.000 0.000 0.191 151 D C 1.998 178.267 176.300 -0.052 0.000 1.004 151 D CA 2.080 56.036 54.000 -0.074 0.000 0.854 151 D CB -0.667 40.093 40.800 -0.066 0.000 0.936 151 D HN 0.577 nan 8.370 nan 0.000 0.446 152 S N -0.782 114.892 115.700 -0.045 0.000 2.634 152 S HA 0.025 4.495 4.470 0.000 0.000 0.221 152 S C 1.439 176.019 174.600 -0.034 0.000 0.952 152 S CA -0.048 58.134 58.200 -0.030 0.000 0.930 152 S CB 0.067 63.262 63.200 -0.009 0.000 0.780 152 S HN 0.349 nan 8.310 nan 0.000 0.498 153 E N 1.529 121.707 120.200 -0.037 0.000 2.515 153 E HA -0.086 4.264 4.350 0.000 0.000 0.201 153 E C 1.365 177.942 176.600 -0.038 0.000 1.071 153 E CA 0.566 56.945 56.400 -0.036 0.000 0.880 153 E CB 0.015 29.697 29.700 -0.029 0.000 0.828 153 E HN 0.730 nan 8.360 nan 0.000 0.540 154 K N 0.003 120.382 120.400 -0.036 0.000 2.044 154 K HA -0.005 4.316 4.320 0.000 0.000 0.204 154 K C 1.288 177.869 176.600 -0.032 0.000 1.045 154 K CA 0.883 57.152 56.287 -0.030 0.000 0.951 154 K CB -0.073 32.411 32.500 -0.026 0.000 0.738 154 K HN -0.024 nan 8.250 nan 0.000 0.443 155 S N 2.413 118.091 115.700 -0.037 0.000 3.829 155 S HA 0.218 4.688 4.470 0.000 0.000 0.250 155 S C 0.055 174.615 174.600 -0.067 0.000 1.263 155 S CA -0.349 57.826 58.200 -0.041 0.000 0.955 155 S CB -1.204 61.973 63.200 -0.039 0.000 1.611 155 S HN 0.240 nan 8.310 nan 0.000 0.483 156 I N 1.237 121.770 120.570 -0.061 0.000 2.649 156 I HA 0.481 4.651 4.170 0.000 0.000 0.275 156 I C -0.636 175.430 176.117 -0.085 0.000 1.153 156 I CA -0.410 60.828 61.300 -0.102 0.000 1.069 156 I CB 0.850 38.776 38.000 -0.124 0.000 1.227 156 I HN 0.298 nan 8.210 nan 0.000 0.505 157 D N 3.463 123.834 120.400 -0.047 0.000 2.855 157 D HA 0.541 5.182 4.640 0.000 0.000 0.231 157 D C -1.057 175.276 176.300 0.055 0.000 1.225 157 D CA -0.071 53.994 54.000 0.108 0.000 1.074 157 D CB 1.571 42.522 40.800 0.253 0.000 1.235 157 D HN 0.087 nan 8.370 nan 0.000 0.635 158 F N 0.783 120.699 119.950 -0.057 0.000 2.691 158 F HA 0.559 5.087 4.527 0.000 0.000 0.371 158 F C 0.073 175.829 175.800 -0.074 0.000 1.159 158 F CA -1.749 56.205 58.000 -0.076 0.000 1.174 158 F CB 0.584 39.513 39.000 -0.119 0.000 1.419 158 F HN 0.084 nan 8.300 nan 0.000 0.514 159 A N 2.072 124.956 122.820 0.106 0.000 2.376 159 A HA 0.504 4.824 4.320 0.000 0.000 0.298 159 A C 1.060 178.657 177.584 0.022 0.000 1.271 159 A CA 0.516 52.581 52.037 0.045 0.000 0.926 159 A CB -0.303 18.711 19.000 0.024 0.000 1.141 159 A HN 1.742 nan 8.150 nan 0.000 0.539 160 S N 1.043 116.744 115.700 0.002 0.000 3.450 160 S HA -0.162 4.308 4.470 0.000 0.000 0.288 160 S C 0.194 174.784 174.600 -0.017 0.000 1.256 160 S CA 1.084 59.278 58.200 -0.010 0.000 0.910 160 S CB -2.814 60.385 63.200 -0.001 0.000 1.090 160 S HN 1.429 nan 8.310 nan 0.000 0.630 161 T N 1.745 116.281 114.554 -0.030 0.000 2.928 161 T HA 0.621 4.972 4.350 0.000 0.000 0.284 161 T C 1.464 176.077 174.700 -0.144 0.000 1.008 161 T CA -0.122 61.928 62.100 -0.083 0.000 1.057 161 T CB 1.602 70.396 68.868 -0.125 0.000 1.018 161 T HN 0.292 nan 8.240 nan 0.000 0.493 162 S N 2.270 117.879 115.700 -0.152 0.000 2.421 162 S HA -0.098 4.372 4.470 0.000 0.000 0.239 162 S C -0.761 173.745 174.600 -0.156 0.000 1.054 162 S CA 1.269 59.403 58.200 -0.110 0.000 1.035 162 S CB -0.886 62.296 63.200 -0.030 0.000 0.840 162 S HN 0.719 nan 8.310 nan 0.000 0.475 163 P HA 0.416 nan 4.420 nan 0.000 0.236 163 P C 0.208 177.223 177.300 -0.475 0.000 1.749 163 P CA 0.232 63.136 63.100 -0.326 0.000 0.994 163 P CB 0.210 31.723 31.700 -0.311 0.000 1.599 164 L N -3.182 117.871 121.223 -0.284 0.000 1.517 164 L HA 0.181 4.522 4.340 0.000 0.000 0.157 164 L C 1.339 178.134 176.870 -0.125 0.000 1.307 164 L CA 0.811 55.513 54.840 -0.230 0.000 1.278 164 L CB -0.781 41.129 42.059 -0.249 0.000 2.582 164 L HN 0.041 nan 8.230 nan 0.000 0.484 165 G N -0.091 108.649 108.800 -0.099 0.000 3.056 165 G HA2 0.402 4.362 3.960 0.000 0.000 0.175 165 G HA3 0.402 4.362 3.960 0.000 0.000 0.175 165 G C 0.445 175.313 174.900 -0.054 0.000 1.894 165 G CA 0.432 45.496 45.100 -0.060 0.000 0.910 165 G HN 0.500 nan 8.290 nan 0.000 0.462 166 G N -0.169 108.607 108.800 -0.041 0.000 3.598 166 G HA2 0.553 4.513 3.960 0.000 0.000 0.320 166 G HA3 0.553 4.513 3.960 0.000 0.000 0.320 166 G C 0.233 175.121 174.900 -0.020 0.000 1.560 166 G CA 0.324 45.406 45.100 -0.031 0.000 0.904 166 G HN 0.686 nan 8.290 nan 0.000 0.489 167 G N 0.899 109.685 108.800 -0.024 0.000 2.690 167 G HA2 0.480 4.440 3.960 0.000 0.000 0.239 167 G HA3 0.480 4.440 3.960 0.000 0.000 0.239 167 G C 0.639 175.542 174.900 0.004 0.000 1.233 167 G CA -0.162 44.935 45.100 -0.005 0.000 0.847 167 G HN 1.360 nan 8.290 nan 0.000 0.588 168 R N -0.436 120.074 120.500 0.016 0.000 2.618 168 R HA 0.022 4.363 4.340 0.000 0.000 0.057 168 R C -0.035 176.278 176.300 0.022 0.000 0.513 168 R CA -0.313 55.796 56.100 0.015 0.000 0.756 168 R CB -0.835 29.471 30.300 0.009 0.000 0.845 168 R HN 0.428 nan 8.270 nan 0.000 0.605 169 E N 0.911 121.130 120.200 0.032 0.000 2.038 169 E HA 0.068 4.418 4.350 0.000 0.000 0.190 169 E C 1.758 178.375 176.600 0.028 0.000 0.967 169 E CA 1.637 58.057 56.400 0.033 0.000 0.816 169 E CB -0.030 29.698 29.700 0.047 0.000 0.784 169 E HN 0.448 nan 8.360 nan 0.000 0.456 170 G N 0.884 109.703 108.800 0.031 0.000 2.603 170 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 170 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 170 G C 1.626 176.539 174.900 0.021 0.000 1.140 170 G CA -0.066 45.049 45.100 0.025 0.000 0.800 170 G HN 0.052 nan 8.290 nan 0.000 0.533 171 R N 0.128 120.641 120.500 0.021 0.000 2.061 171 R HA -0.022 4.318 4.340 0.000 0.000 0.230 171 R C 2.798 179.105 176.300 0.012 0.000 1.140 171 R CA 1.773 57.883 56.100 0.016 0.000 0.940 171 R CB -0.952 29.357 30.300 0.014 0.000 0.839 171 R HN 0.202 nan 8.270 nan 0.000 0.429 172 T N 1.783 116.345 114.554 0.012 0.000 2.570 172 T HA -0.204 4.146 4.350 0.000 0.000 0.266 172 T C 1.626 176.331 174.700 0.009 0.000 1.071 172 T CA 1.849 63.955 62.100 0.010 0.000 1.172 172 T CB -0.261 68.613 68.868 0.010 0.000 0.864 172 T HN 0.296 nan 8.240 nan 0.000 0.421 173 K N 0.430 120.836 120.400 0.011 0.000 2.293 173 K HA -0.139 4.181 4.320 0.000 0.000 0.204 173 K C 2.403 179.008 176.600 0.009 0.000 1.045 173 K CA 1.013 57.306 56.287 0.010 0.000 0.933 173 K CB -0.081 32.426 32.500 0.011 0.000 0.736 173 K HN 0.053 nan 8.250 nan 0.000 0.463 174 R N 1.552 122.057 120.500 0.009 0.000 2.046 174 R HA 0.013 4.353 4.340 0.000 0.000 0.223 174 R C 1.669 177.972 176.300 0.006 0.000 1.179 174 R CA 1.534 57.639 56.100 0.008 0.000 0.952 174 R CB -0.107 30.199 30.300 0.010 0.000 0.843 174 R HN -0.098 nan 8.270 nan 0.000 0.439 175 K N 0.573 120.976 120.400 0.006 0.000 2.211 175 K HA -0.045 4.275 4.320 0.000 0.000 0.204 175 K C 1.790 178.392 176.600 0.004 0.000 1.047 175 K CA 1.358 57.647 56.287 0.004 0.000 0.935 175 K CB -0.140 32.363 32.500 0.004 0.000 0.728 175 K HN 0.185 nan 8.250 nan 0.000 0.452 176 N N 0.686 119.388 118.700 0.004 0.000 2.120 176 N HA -0.137 4.604 4.740 0.000 0.000 0.188 176 N C 1.678 177.190 175.510 0.003 0.000 1.024 176 N CA 1.570 54.622 53.050 0.004 0.000 0.852 176 N CB -0.163 38.326 38.487 0.004 0.000 1.003 176 N HN 0.245 nan 8.380 nan 0.000 0.424 177 A N 1.289 124.111 122.820 0.004 0.000 1.970 177 A HA -0.027 4.294 4.320 0.000 0.000 0.216 177 A C 2.063 179.649 177.584 0.003 0.000 1.170 177 A CA 0.707 52.746 52.037 0.003 0.000 0.645 177 A CB -0.176 18.826 19.000 0.004 0.000 0.816 177 A HN 0.187 nan 8.150 nan 0.000 0.447 178 K N 0.568 120.970 120.400 0.003 0.000 2.077 178 K HA -0.184 4.137 4.320 0.000 0.000 0.213 178 K C 0.676 177.277 176.600 0.002 0.000 1.051 178 K CA 1.301 57.590 56.287 0.003 0.000 0.929 178 K CB -0.305 32.196 32.500 0.003 0.000 0.715 178 K HN 0.311 nan 8.250 nan 0.000 0.451 179 K N 0.000 120.401 120.400 0.002 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.288 56.287 0.001 0.000 0.838 179 K CB 0.000 32.501 32.500 0.001 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543