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 1uc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLAILYDRIR PDERMLFERA EALGLPYKKV YVPALPMVLG ERPKELEGVT DATA SEQUENCE VALERCVSQS RGLAAARYLT ALGIPVVNRP EVIEACGDKW ATSVALAKAG DATA SEQUENCE LPQPKTALAT DREEALRLME AFGYPVVLKP VIGXXXXX?? ?????????? DATA SEQUENCE ????XXXXXG FQHQLFYIQE YVEKPGRDIR VFVVGERAIA AIYRXXXXXX DATA SEQUENCE XXXXXXXXAE NCPLTEEVAR LSVKAAEAVG GGVVAVDLFE SERGLLVNEV DATA SEQUENCE NHTMEFKNSV HTTGVDIPGE ILKYAWSLAS 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 0.000 176.512 176.300 0.353 0.000 1.140 1 M CA 0.000 55.506 55.300 0.344 0.000 0.988 1 M CB 0.000 32.692 32.600 0.154 0.000 1.302 2 L N 2.289 123.727 121.223 0.357 0.000 2.395 2 L HA 0.903 5.246 4.340 0.005 0.000 0.269 2 L C -0.743 176.282 176.870 0.258 0.000 1.133 2 L CA 0.352 55.385 54.840 0.321 0.000 0.812 2 L CB 1.418 43.646 42.059 0.283 0.000 1.125 2 L HN 0.884 nan 8.230 nan 0.000 0.452 3 A N 6.241 129.197 122.820 0.227 0.000 2.335 3 A HA 0.659 4.982 4.320 0.005 0.000 0.304 3 A C -0.738 176.987 177.584 0.235 0.000 1.118 3 A CA -0.466 51.701 52.037 0.216 0.000 0.757 3 A CB 0.463 19.559 19.000 0.160 0.000 1.188 3 A HN 0.687 nan 8.150 nan 0.000 0.460 4 I N 3.849 124.597 120.570 0.296 0.000 2.306 4 I HA 0.186 4.359 4.170 0.005 0.000 0.288 4 I C -0.611 175.736 176.117 0.383 0.000 1.036 4 I CA -0.191 61.306 61.300 0.329 0.000 1.221 4 I CB 0.869 39.112 38.000 0.405 0.000 1.385 4 I HN 0.519 nan 8.210 nan 0.000 0.472 5 L N 8.267 129.660 121.223 0.283 0.000 2.319 5 L HA 0.336 4.678 4.340 0.005 0.000 0.280 5 L C -0.408 176.632 176.870 0.283 0.000 1.099 5 L CA -0.252 54.719 54.840 0.218 0.000 0.828 5 L CB -0.004 42.129 42.059 0.123 0.000 1.150 5 L HN 0.517 nan 8.230 nan 0.000 0.442 6 Y N 0.704 121.097 120.300 0.155 0.000 2.655 6 Y HA 0.581 5.133 4.550 0.004 0.000 0.336 6 Y C -0.630 175.343 175.900 0.121 0.000 1.154 6 Y CA -1.066 57.126 58.100 0.155 0.000 1.055 6 Y CB 1.228 39.830 38.460 0.237 0.000 1.295 6 Y HN 0.496 nan 8.280 nan 0.000 0.465 7 D N -0.132 120.362 120.400 0.157 0.000 3.165 7 D HA 0.229 4.872 4.640 0.005 0.000 0.264 7 D C -0.249 176.291 176.300 0.399 0.000 1.363 7 D CA 0.117 54.162 54.000 0.075 0.000 1.166 7 D CB 0.259 41.044 40.800 -0.024 0.000 1.291 7 D HN 0.466 nan 8.370 nan 0.000 0.390 8 R N 0.400 121.091 120.500 0.317 0.000 2.393 8 R HA 0.571 4.914 4.340 0.005 0.000 0.310 8 R C -0.485 175.949 176.300 0.225 0.000 0.968 8 R CA -0.668 55.588 56.100 0.259 0.000 0.867 8 R CB 2.276 32.660 30.300 0.140 0.000 1.124 8 R HN 0.144 nan 8.270 nan 0.000 0.450 9 I N 4.733 125.399 120.570 0.160 0.000 2.322 9 I HA 0.205 4.377 4.170 0.005 0.000 0.292 9 I C 0.485 176.577 176.117 -0.040 0.000 1.060 9 I CA -0.029 61.276 61.300 0.009 0.000 1.309 9 I CB 0.503 38.482 38.000 -0.035 0.000 1.415 9 I HN 0.370 nan 8.210 nan 0.000 0.492 10 R N 6.653 127.099 120.500 -0.089 0.000 2.674 10 R HA 0.366 4.709 4.340 0.005 0.000 0.266 10 R C -1.710 174.497 176.300 -0.154 0.000 1.016 10 R CA -1.621 54.418 56.100 -0.102 0.000 1.062 10 R CB 0.399 30.635 30.300 -0.107 0.000 1.142 10 R HN 0.213 nan 8.270 nan 0.000 0.517 11 P HA -0.189 nan 4.420 nan 0.000 0.217 11 P C -0.117 177.085 177.300 -0.163 0.000 1.148 11 P CA 1.443 64.471 63.100 -0.120 0.000 0.834 11 P CB 0.199 31.852 31.700 -0.079 0.000 0.783 12 D N -0.758 119.492 120.400 -0.249 0.000 2.117 12 D HA -0.168 4.474 4.640 0.005 0.000 0.197 12 D C 1.857 178.014 176.300 -0.238 0.000 0.987 12 D CA 1.165 54.939 54.000 -0.377 0.000 0.829 12 D CB -0.569 39.782 40.800 -0.747 0.000 0.961 12 D HN 0.207 nan 8.370 nan 0.000 0.460 13 E N -0.120 119.883 120.200 -0.327 0.000 2.107 13 E HA -0.069 4.284 4.350 0.005 0.000 0.191 13 E C 1.943 177.978 176.600 -0.941 0.000 0.982 13 E CA 0.541 56.611 56.400 -0.550 0.000 0.809 13 E CB 0.010 29.392 29.700 -0.530 0.000 0.756 13 E HN 0.066 nan 8.360 nan 0.000 0.459 14 R N 0.133 120.273 120.500 -0.601 0.000 2.073 14 R HA -0.058 4.285 4.340 0.005 0.000 0.234 14 R C 2.066 178.215 176.300 -0.251 0.000 1.134 14 R CA 1.602 57.444 56.100 -0.430 0.000 0.952 14 R CB -0.166 30.022 30.300 -0.185 0.000 0.850 14 R HN 0.172 nan 8.270 nan 0.000 0.433 15 M N -0.116 119.395 119.600 -0.147 0.000 2.159 15 M HA -0.160 4.322 4.480 0.005 0.000 0.263 15 M C 2.057 178.330 176.300 -0.045 0.000 1.063 15 M CA 1.457 56.735 55.300 -0.036 0.000 1.110 15 M CB -0.215 32.431 32.600 0.077 0.000 1.374 15 M HN 0.193 nan 8.290 nan 0.000 0.411 16 L N -0.860 120.308 121.223 -0.092 0.000 2.046 16 L HA -0.183 4.160 4.340 0.005 0.000 0.208 16 L C 2.345 179.204 176.870 -0.018 0.000 1.077 16 L CA 1.494 56.298 54.840 -0.060 0.000 0.747 16 L CB -0.658 41.373 42.059 -0.047 0.000 0.896 16 L HN 0.266 nan 8.230 nan 0.000 0.432 17 F N 0.320 120.187 119.950 -0.138 0.000 2.095 17 F HA -0.246 4.283 4.527 0.004 0.000 0.298 17 F C 2.585 178.313 175.800 -0.119 0.000 1.104 17 F CA 0.856 58.752 58.000 -0.174 0.000 1.232 17 F CB -0.308 38.671 39.000 -0.034 0.000 0.987 17 F HN 0.134 nan 8.300 nan 0.000 0.475 18 E N 0.148 120.426 120.200 0.130 0.000 2.077 18 E HA -0.191 4.161 4.350 0.005 0.000 0.193 18 E C 2.271 178.876 176.600 0.007 0.000 0.989 18 E CA 0.736 57.174 56.400 0.063 0.000 0.800 18 E CB -0.127 29.594 29.700 0.035 0.000 0.746 18 E HN 0.226 nan 8.360 nan 0.000 0.452 19 R N 0.338 120.820 120.500 -0.031 0.000 2.092 19 R HA -0.010 4.333 4.340 0.005 0.000 0.231 19 R C 2.200 178.451 176.300 -0.081 0.000 1.119 19 R CA 1.109 57.172 56.100 -0.061 0.000 0.970 19 R CB -0.712 29.538 30.300 -0.084 0.000 0.864 19 R HN 0.161 nan 8.270 nan 0.000 0.440 20 A N 1.130 123.870 122.820 -0.133 0.000 1.933 20 A HA -0.166 4.157 4.320 0.005 0.000 0.218 20 A C 2.038 179.591 177.584 -0.051 0.000 1.175 20 A CA 1.400 53.322 52.037 -0.192 0.000 0.628 20 A CB -0.298 18.372 19.000 -0.549 0.000 0.814 20 A HN 0.340 nan 8.150 nan 0.000 0.444 21 E N -0.398 119.819 120.200 0.027 0.000 2.072 21 E HA -0.063 4.290 4.350 0.005 0.000 0.191 21 E C 2.258 178.871 176.600 0.021 0.000 0.985 21 E CA 0.983 57.433 56.400 0.084 0.000 0.801 21 E CB -0.231 29.532 29.700 0.105 0.000 0.750 21 E HN 0.619 nan 8.360 nan 0.000 0.452 22 A N 0.640 123.458 122.820 -0.003 0.000 1.968 22 A HA -0.066 4.257 4.320 0.005 0.000 0.217 22 A C 2.044 179.610 177.584 -0.030 0.000 1.169 22 A CA 0.731 52.759 52.037 -0.015 0.000 0.638 22 A CB -0.343 18.644 19.000 -0.021 0.000 0.812 22 A HN 0.143 nan 8.150 nan 0.000 0.446 23 L N -0.892 120.302 121.223 -0.048 0.000 2.478 23 L HA 0.092 4.435 4.340 0.005 0.000 0.223 23 L C 1.561 178.386 176.870 -0.074 0.000 1.140 23 L CA 0.538 55.340 54.840 -0.065 0.000 0.842 23 L CB -0.439 41.566 42.059 -0.091 0.000 0.953 23 L HN 0.578 nan 8.230 nan 0.000 0.452 24 G N 1.502 110.265 108.800 -0.062 0.000 2.298 24 G HA2 -0.301 3.661 3.960 0.005 0.000 0.287 24 G HA3 -0.301 3.661 3.960 0.005 0.000 0.287 24 G C -0.224 174.593 174.900 -0.138 0.000 1.075 24 G CA 0.095 45.155 45.100 -0.067 0.000 0.960 24 G HN 0.279 nan 8.290 nan 0.000 0.502 25 L N 1.641 122.754 121.223 -0.183 0.000 2.276 25 L HA 0.509 4.852 4.340 0.005 0.000 0.286 25 L C -1.572 175.143 176.870 -0.257 0.000 1.024 25 L CA -2.406 52.193 54.840 -0.401 0.000 0.826 25 L CB 1.531 43.313 42.059 -0.462 0.000 1.211 25 L HN 0.030 nan 8.230 nan 0.000 0.422 26 P HA 0.053 nan 4.420 nan 0.000 0.262 26 P C -1.632 175.655 177.300 -0.022 0.000 1.199 26 P CA 0.509 63.522 63.100 -0.145 0.000 0.763 26 P CB 0.223 31.855 31.700 -0.113 0.000 0.790 27 Y N 1.262 121.494 120.300 -0.112 0.000 2.764 27 Y HA 0.735 5.288 4.550 0.004 0.000 0.331 27 Y C -1.548 174.326 175.900 -0.042 0.000 1.280 27 Y CA -1.355 56.713 58.100 -0.053 0.000 1.065 27 Y CB 1.507 39.936 38.460 -0.053 0.000 1.319 27 Y HN 0.496 nan 8.280 nan 0.000 0.453 28 K N 0.873 121.198 120.400 -0.125 0.000 2.546 28 K HA 0.542 4.864 4.320 0.005 0.000 0.264 28 K C -2.041 174.598 176.600 0.066 0.000 0.937 28 K CA -1.149 55.001 56.287 -0.228 0.000 0.833 28 K CB 2.583 35.019 32.500 -0.107 0.000 1.378 28 K HN 0.684 nan 8.250 nan 0.000 0.432 29 K N 1.430 121.832 120.400 0.003 0.000 2.205 29 K HA 0.385 4.708 4.320 0.005 0.000 0.279 29 K C -0.831 175.926 176.600 0.262 0.000 1.027 29 K CA -0.893 55.498 56.287 0.174 0.000 0.932 29 K CB 1.716 34.229 32.500 0.021 0.000 1.032 29 K HN 0.308 nan 8.250 nan 0.000 0.466 30 V N 3.891 124.012 119.914 0.345 0.000 2.409 30 V HA 0.082 4.205 4.120 0.005 0.000 0.290 30 V C -1.120 174.934 176.094 -0.066 0.000 1.017 30 V CA -0.889 61.506 62.300 0.159 0.000 0.841 30 V CB 0.762 32.654 31.823 0.115 0.000 1.003 30 V HN 0.684 nan 8.190 nan 0.000 0.426 31 Y N 4.766 124.905 120.300 -0.267 0.000 2.624 31 Y HA 0.201 4.752 4.550 0.002 0.000 0.354 31 Y C 1.272 177.004 175.900 -0.279 0.000 1.051 31 Y CA 0.030 57.819 58.100 -0.518 0.000 1.377 31 Y CB 1.097 39.405 38.460 -0.254 0.000 1.168 31 Y HN 0.534 nan 8.280 nan 0.000 0.525 32 V N 7.774 127.336 119.914 -0.587 0.000 2.287 32 V HA -0.246 3.876 4.120 0.005 0.000 0.248 32 V C -0.617 175.192 176.094 -0.474 0.000 1.053 32 V CA 1.846 63.899 62.300 -0.410 0.000 1.027 32 V CB -1.593 30.063 31.823 -0.279 0.000 0.646 32 V HN 0.663 nan 8.190 nan 0.000 0.447 33 P HA -0.196 nan 4.420 nan 0.000 0.218 33 P C 1.102 178.232 177.300 -0.284 0.000 1.150 33 P CA 2.146 64.945 63.100 -0.501 0.000 0.841 33 P CB -0.100 31.233 31.700 -0.612 0.000 0.784 34 A N -2.149 120.517 122.820 -0.258 0.000 2.387 34 A HA 0.190 4.513 4.320 0.005 0.000 0.234 34 A C 0.537 178.098 177.584 -0.038 0.000 1.253 34 A CA -0.254 51.767 52.037 -0.027 0.000 0.894 34 A CB -0.724 18.380 19.000 0.173 0.000 0.963 34 A HN 0.122 nan 8.150 nan 0.000 0.508 35 L N 2.263 123.428 121.223 -0.097 0.000 2.313 35 L HA 0.396 4.739 4.340 0.005 0.000 0.282 35 L C -2.224 174.587 176.870 -0.097 0.000 1.092 35 L CA -1.859 52.940 54.840 -0.069 0.000 0.831 35 L CB 0.625 42.642 42.059 -0.070 0.000 1.159 35 L HN 0.033 nan 8.230 nan 0.000 0.442 36 P HA 0.161 nan 4.420 nan 0.000 0.281 36 P C -1.147 176.040 177.300 -0.188 0.000 1.286 36 P CA -0.056 62.984 63.100 -0.099 0.000 0.772 36 P CB 0.561 32.236 31.700 -0.042 0.000 0.862 37 M N 3.745 123.126 119.600 -0.364 0.000 2.385 37 M HA 0.255 4.738 4.480 0.005 0.000 0.346 37 M C -0.569 175.407 176.300 -0.540 0.000 1.180 37 M CA -0.667 54.100 55.300 -0.887 0.000 1.154 37 M CB 1.199 33.093 32.600 -1.175 0.000 1.251 37 M HN 0.001 nan 8.290 nan 0.000 0.430 38 V N 4.175 123.983 119.914 -0.178 0.000 2.347 38 V HA 0.374 4.497 4.120 0.005 0.000 0.280 38 V C 0.391 176.607 176.094 0.203 0.000 1.021 38 V CA -0.754 61.552 62.300 0.011 0.000 0.847 38 V CB 1.525 33.364 31.823 0.027 0.000 0.990 38 V HN 0.725 nan 8.190 nan 0.000 0.444 39 L N 4.536 125.874 121.223 0.192 0.000 2.525 39 L HA 0.354 4.696 4.340 0.005 0.000 0.278 39 L C 1.524 178.465 176.870 0.118 0.000 1.218 39 L CA 1.372 56.338 54.840 0.209 0.000 0.878 39 L CB 0.116 42.253 42.059 0.131 0.000 1.127 39 L HN 0.999 nan 8.230 nan 0.000 0.492 40 G N 1.913 110.764 108.800 0.085 0.000 2.217 40 G HA2 -0.235 3.728 3.960 0.005 0.000 0.246 40 G HA3 -0.235 3.728 3.960 0.005 0.000 0.246 40 G C 0.040 174.967 174.900 0.046 0.000 0.990 40 G CA 0.278 45.405 45.100 0.046 0.000 0.627 40 G HN 0.786 nan 8.290 nan 0.000 0.522 41 E N -0.230 120.018 120.200 0.079 0.000 2.343 41 E HA 0.524 4.877 4.350 0.005 0.000 0.260 41 E C -0.166 176.495 176.600 0.101 0.000 0.908 41 E CA -1.074 55.367 56.400 0.069 0.000 0.814 41 E CB 1.429 31.163 29.700 0.057 0.000 1.302 41 E HN 0.321 nan 8.360 nan 0.000 0.408 42 R N 3.872 124.406 120.500 0.058 0.000 2.484 42 R HA 0.150 4.493 4.340 0.005 0.000 0.293 42 R C -1.974 174.374 176.300 0.079 0.000 1.023 42 R CA -0.883 55.253 56.100 0.060 0.000 1.037 42 R CB 0.163 30.470 30.300 0.012 0.000 0.951 42 R HN 0.362 nan 8.270 nan 0.000 0.418 43 P HA 0.029 nan 4.420 nan 0.000 0.270 43 P C 0.060 177.396 177.300 0.059 0.000 1.223 43 P CA -0.396 62.757 63.100 0.088 0.000 0.785 43 P CB 0.680 32.448 31.700 0.113 0.000 0.923 44 K N 1.379 121.806 120.400 0.045 0.000 2.057 44 K HA -0.158 4.164 4.320 0.005 0.000 0.207 44 K C 1.516 178.137 176.600 0.036 0.000 1.049 44 K CA 1.720 58.028 56.287 0.034 0.000 0.931 44 K CB -0.320 32.195 32.500 0.026 0.000 0.714 44 K HN 0.481 nan 8.250 nan 0.000 0.440 45 E N 0.794 121.020 120.200 0.043 0.000 2.265 45 E HA -0.093 4.260 4.350 0.005 0.000 0.196 45 E C 1.523 178.154 176.600 0.052 0.000 0.996 45 E CA 0.625 57.053 56.400 0.046 0.000 0.832 45 E CB -0.097 29.635 29.700 0.053 0.000 0.756 45 E HN 0.218 nan 8.360 nan 0.000 0.491 46 L N 0.892 122.150 121.223 0.057 0.000 2.628 46 L HA 0.136 4.479 4.340 0.005 0.000 0.229 46 L C -0.015 176.879 176.870 0.041 0.000 1.137 46 L CA -0.164 54.710 54.840 0.056 0.000 0.909 46 L CB 0.004 42.101 42.059 0.063 0.000 1.137 46 L HN 0.022 nan 8.230 nan 0.000 0.470 47 E N 0.923 121.144 120.200 0.034 0.000 2.415 47 E HA 0.152 4.504 4.350 0.005 0.000 0.260 47 E C 1.072 177.688 176.600 0.028 0.000 1.016 47 E CA 0.652 57.068 56.400 0.026 0.000 0.924 47 E CB 0.422 30.134 29.700 0.020 0.000 0.961 47 E HN 0.345 nan 8.360 nan 0.000 0.459 48 G N 2.174 110.990 108.800 0.027 0.000 2.157 48 G HA2 -0.274 3.689 3.960 0.005 0.000 0.248 48 G HA3 -0.274 3.689 3.960 0.005 0.000 0.248 48 G C 0.248 175.181 174.900 0.055 0.000 0.979 48 G CA -0.041 45.081 45.100 0.036 0.000 0.650 48 G HN 0.431 nan 8.290 nan 0.000 0.529 49 V N 1.738 121.685 119.914 0.054 0.000 2.461 49 V HA 0.521 4.644 4.120 0.005 0.000 0.275 49 V C 1.543 177.672 176.094 0.058 0.000 1.047 49 V CA 0.904 63.249 62.300 0.075 0.000 0.955 49 V CB 1.327 33.194 31.823 0.073 0.000 0.988 49 V HN 0.654 nan 8.190 nan 0.000 0.471 50 T N 1.457 116.058 114.554 0.079 0.000 3.010 50 T HA 0.353 4.706 4.350 0.005 0.000 0.257 50 T C 0.079 174.787 174.700 0.013 0.000 1.020 50 T CA -0.020 62.095 62.100 0.025 0.000 0.938 50 T CB 0.715 69.578 68.868 -0.009 0.000 1.049 50 T HN 0.477 nan 8.240 nan 0.000 0.522 51 V N 0.071 120.029 119.914 0.073 0.000 3.108 51 V HA 0.749 4.872 4.120 0.005 0.000 0.287 51 V C -2.025 174.139 176.094 0.117 0.000 1.436 51 V CA -0.508 61.833 62.300 0.068 0.000 1.001 51 V CB 1.761 33.619 31.823 0.059 0.000 1.141 51 V HN 0.668 nan 8.190 nan 0.000 0.443 52 A N 4.735 127.613 122.820 0.097 0.000 2.435 52 A HA 0.927 5.250 4.320 0.005 0.000 0.304 52 A C -1.693 175.968 177.584 0.128 0.000 1.064 52 A CA -0.619 51.491 52.037 0.122 0.000 0.727 52 A CB 1.793 20.854 19.000 0.103 0.000 1.284 52 A HN 1.475 nan 8.150 nan 0.000 0.415 53 L N 1.155 122.471 121.223 0.155 0.000 2.294 53 L HA 0.452 4.795 4.340 0.005 0.000 0.283 53 L C -0.044 176.924 176.870 0.164 0.000 1.015 53 L CA -0.074 54.862 54.840 0.160 0.000 0.831 53 L CB 1.282 43.443 42.059 0.171 0.000 1.217 53 L HN 0.712 nan 8.230 nan 0.000 0.420 54 E N 5.058 125.344 120.200 0.144 0.000 1.932 54 E HA 0.125 4.477 4.350 0.005 0.000 0.275 54 E C -0.324 176.367 176.600 0.151 0.000 1.159 54 E CA -0.027 56.453 56.400 0.134 0.000 0.905 54 E CB 0.325 30.086 29.700 0.101 0.000 1.059 54 E HN 0.473 nan 8.360 nan 0.000 0.400 55 R N 2.952 123.553 120.500 0.169 0.000 2.767 55 R HA 0.193 4.535 4.340 0.005 0.000 0.377 55 R C -0.439 175.955 176.300 0.158 0.000 1.151 55 R CA -0.312 55.887 56.100 0.165 0.000 1.046 55 R CB -0.465 29.943 30.300 0.181 0.000 1.404 55 R HN 0.386 nan 8.270 nan 0.000 0.580 56 C N 0.166 119.543 119.300 0.129 0.000 2.539 56 C HA 0.122 4.585 4.460 0.005 0.000 0.392 56 C C 2.491 177.535 174.990 0.090 0.000 1.269 56 C CA -0.615 58.463 59.018 0.101 0.000 2.250 56 C CB 1.206 28.976 27.740 0.050 0.000 2.584 56 C HN 0.260 nan 8.230 nan 0.000 0.589 57 V N 2.422 122.381 119.914 0.076 0.000 2.453 57 V HA -0.075 4.048 4.120 0.005 0.000 0.247 57 V C 1.452 177.578 176.094 0.053 0.000 1.048 57 V CA 1.638 63.971 62.300 0.055 0.000 1.049 57 V CB -0.358 31.493 31.823 0.047 0.000 0.672 57 V HN 0.909 nan 8.190 nan 0.000 0.457 58 S N -0.272 115.456 115.700 0.047 0.000 2.481 58 S HA 0.093 4.565 4.470 0.005 0.000 0.276 58 S C 1.071 175.705 174.600 0.056 0.000 1.247 58 S CA -0.318 57.906 58.200 0.039 0.000 1.053 58 S CB 1.011 64.221 63.200 0.016 0.000 0.925 58 S HN 0.457 nan 8.310 nan 0.000 0.491 59 Q N 3.043 122.888 119.800 0.075 0.000 2.050 59 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 59 Q C 2.432 178.455 176.000 0.038 0.000 0.980 59 Q CA 1.884 57.745 55.803 0.095 0.000 0.840 59 Q CB -0.347 28.466 28.738 0.124 0.000 0.898 59 Q HN 1.003 nan 8.270 nan 0.000 0.424 60 S N 0.798 116.515 115.700 0.029 0.000 2.370 60 S HA -0.248 4.225 4.470 0.005 0.000 0.226 60 S C 1.949 176.550 174.600 0.001 0.000 1.033 60 S CA 1.355 59.563 58.200 0.013 0.000 1.011 60 S CB -0.354 62.853 63.200 0.012 0.000 0.852 60 S HN 0.312 nan 8.310 nan 0.000 0.457 61 R N 1.496 121.994 120.500 -0.004 0.000 2.066 61 R HA 0.002 4.344 4.340 0.005 0.000 0.232 61 R C 2.574 178.866 176.300 -0.013 0.000 1.131 61 R CA 1.519 57.606 56.100 -0.021 0.000 0.955 61 R CB -1.200 29.078 30.300 -0.036 0.000 0.851 61 R HN 0.514 nan 8.270 nan 0.000 0.432 62 G N 1.281 110.084 108.800 0.005 0.000 2.422 62 G HA2 -0.261 3.702 3.960 0.005 0.000 0.218 62 G HA3 -0.261 3.702 3.960 0.005 0.000 0.218 62 G C 1.302 176.199 174.900 -0.005 0.000 1.146 62 G CA 0.722 45.831 45.100 0.014 0.000 0.769 62 G HN 0.329 nan 8.290 nan 0.000 0.547 63 L N 1.169 122.377 121.223 -0.024 0.000 2.109 63 L HA 0.300 4.642 4.340 0.005 0.000 0.207 63 L C 2.988 179.857 176.870 -0.001 0.000 1.086 63 L CA 1.918 56.737 54.840 -0.034 0.000 0.760 63 L CB -0.696 41.336 42.059 -0.045 0.000 0.910 63 L HN 0.208 nan 8.230 nan 0.000 0.437 64 A N -0.347 122.475 122.820 0.003 0.000 1.902 64 A HA -0.078 4.245 4.320 0.005 0.000 0.217 64 A C 2.449 180.057 177.584 0.039 0.000 1.181 64 A CA 1.770 53.815 52.037 0.013 0.000 0.623 64 A CB -1.148 17.846 19.000 -0.011 0.000 0.818 64 A HN 0.551 nan 8.150 nan 0.000 0.443 65 A N -0.127 122.712 122.820 0.031 0.000 1.898 65 A HA 0.179 4.502 4.320 0.005 0.000 0.216 65 A C 2.513 180.161 177.584 0.107 0.000 1.181 65 A CA 2.047 54.128 52.037 0.074 0.000 0.620 65 A CB -1.063 17.961 19.000 0.040 0.000 0.819 65 A HN 1.087 nan 8.150 nan 0.000 0.442 66 A N -0.284 122.572 122.820 0.060 0.000 1.940 66 A HA -0.194 4.128 4.320 0.005 0.000 0.219 66 A C 2.249 179.862 177.584 0.049 0.000 1.176 66 A CA 1.677 53.742 52.037 0.047 0.000 0.631 66 A CB -0.459 18.552 19.000 0.017 0.000 0.814 66 A HN 0.558 nan 8.150 nan 0.000 0.446 67 R N -2.387 118.148 120.500 0.059 0.000 2.075 67 R HA -0.122 4.221 4.340 0.005 0.000 0.232 67 R C 2.163 178.522 176.300 0.098 0.000 1.126 67 R CA 1.564 57.701 56.100 0.061 0.000 0.963 67 R CB -0.493 29.842 30.300 0.059 0.000 0.858 67 R HN 0.664 nan 8.270 nan 0.000 0.435 68 Y N 1.504 121.801 120.300 -0.005 0.000 2.128 68 Y HA -0.224 4.329 4.550 0.006 0.000 0.284 68 Y C 1.961 177.861 175.900 -0.000 0.000 1.154 68 Y CA 1.336 59.433 58.100 -0.004 0.000 1.149 68 Y CB -0.329 38.127 38.460 -0.007 0.000 0.976 68 Y HN -0.042 nan 8.280 nan 0.000 0.505 69 L N -0.003 121.195 121.223 -0.042 0.000 2.042 69 L HA -0.252 4.091 4.340 0.005 0.000 0.210 69 L C 2.555 179.350 176.870 -0.124 0.000 1.076 69 L CA 2.628 57.394 54.840 -0.123 0.000 0.749 69 L CB -1.967 40.084 42.059 -0.013 0.000 0.893 69 L HN 0.481 nan 8.230 nan 0.000 0.432 70 T N -2.755 111.760 114.554 -0.064 0.000 2.881 70 T HA -0.099 4.254 4.350 0.005 0.000 0.270 70 T C 1.879 176.531 174.700 -0.079 0.000 1.068 70 T CA 1.040 63.107 62.100 -0.055 0.000 1.131 70 T CB -0.240 68.613 68.868 -0.024 0.000 0.871 70 T HN 0.284 nan 8.240 nan 0.000 0.479 71 A N 1.378 124.132 122.820 -0.110 0.000 1.968 71 A HA 0.346 4.669 4.320 0.005 0.000 0.217 71 A C 2.265 179.747 177.584 -0.170 0.000 1.169 71 A CA 0.759 52.728 52.037 -0.114 0.000 0.638 71 A CB -0.622 18.329 19.000 -0.081 0.000 0.812 71 A HN 0.566 nan 8.150 nan 0.000 0.446 72 L N -0.874 120.186 121.223 -0.272 0.000 2.599 72 L HA 0.164 4.507 4.340 0.005 0.000 0.230 72 L C 1.596 178.383 176.870 -0.138 0.000 1.141 72 L CA 0.474 55.170 54.840 -0.240 0.000 0.877 72 L CB -0.346 41.510 42.059 -0.338 0.000 1.009 72 L HN 0.563 nan 8.230 nan 0.000 0.447 73 G N 1.163 109.897 108.800 -0.111 0.000 2.160 73 G HA2 -0.294 3.669 3.960 0.005 0.000 0.251 73 G HA3 -0.294 3.669 3.960 0.005 0.000 0.251 73 G C 0.147 175.007 174.900 -0.066 0.000 1.008 73 G CA -0.053 45.002 45.100 -0.075 0.000 0.724 73 G HN 0.343 nan 8.290 nan 0.000 0.514 74 I N 2.453 122.980 120.570 -0.072 0.000 2.321 74 I HA 0.291 4.464 4.170 0.005 0.000 0.291 74 I C -1.537 174.558 176.117 -0.036 0.000 0.998 74 I CA -2.442 58.828 61.300 -0.049 0.000 1.227 74 I CB 1.551 39.526 38.000 -0.043 0.000 1.368 74 I HN -0.077 nan 8.210 nan 0.000 0.466 75 P HA 0.012 nan 4.420 nan 0.000 0.268 75 P C -0.756 176.543 177.300 -0.002 0.000 1.204 75 P CA 0.042 63.126 63.100 -0.027 0.000 0.768 75 P CB 1.814 33.485 31.700 -0.048 0.000 0.842 76 V N 4.878 124.798 119.914 0.009 0.000 2.531 76 V HA 0.174 4.297 4.120 0.005 0.000 0.301 76 V C -0.336 175.789 176.094 0.053 0.000 1.034 76 V CA -0.974 61.348 62.300 0.037 0.000 0.865 76 V CB 2.182 34.028 31.823 0.038 0.000 0.995 76 V HN 0.227 nan 8.190 nan 0.000 0.424 77 V N 7.794 127.756 119.914 0.080 0.000 2.403 77 V HA 0.367 4.490 4.120 0.005 0.000 0.265 77 V C 0.064 176.234 176.094 0.127 0.000 1.034 77 V CA 0.253 62.624 62.300 0.119 0.000 1.036 77 V CB -0.259 31.661 31.823 0.161 0.000 1.032 77 V HN 1.118 nan 8.190 nan 0.000 0.478 78 N N 3.878 122.648 118.700 0.116 0.000 3.048 78 N HA -0.111 4.631 4.740 0.005 0.000 0.262 78 N C -0.106 175.434 175.510 0.050 0.000 1.340 78 N CA 0.098 53.204 53.050 0.093 0.000 1.148 78 N CB -0.093 38.460 38.487 0.111 0.000 0.994 78 N HN 0.708 nan 8.380 nan 0.000 0.507 79 R N 2.620 123.142 120.500 0.038 0.000 2.738 79 R HA 0.158 4.500 4.340 0.005 0.000 0.268 79 R C -1.346 174.950 176.300 -0.007 0.000 1.062 79 R CA -1.187 54.922 56.100 0.015 0.000 1.158 79 R CB 0.213 30.521 30.300 0.013 0.000 1.046 79 R HN 0.221 nan 8.270 nan 0.000 0.493 80 P HA -0.268 nan 4.420 nan 0.000 0.216 80 P C 0.913 178.191 177.300 -0.037 0.000 1.157 80 P CA 1.488 64.571 63.100 -0.027 0.000 0.880 80 P CB 0.077 31.770 31.700 -0.011 0.000 0.791 81 E N -0.455 119.731 120.200 -0.023 0.000 2.130 81 E HA -0.141 4.212 4.350 0.005 0.000 0.196 81 E C 2.024 178.609 176.600 -0.025 0.000 0.998 81 E CA 1.338 57.723 56.400 -0.025 0.000 0.806 81 E CB -1.603 28.086 29.700 -0.018 0.000 0.738 81 E HN 0.151 nan 8.360 nan 0.000 0.459 82 V N 1.824 121.728 119.914 -0.017 0.000 2.379 82 V HA -0.171 3.952 4.120 0.005 0.000 0.245 82 V C 2.578 178.659 176.094 -0.021 0.000 1.044 82 V CA 1.261 63.560 62.300 -0.003 0.000 1.036 82 V CB -0.445 31.393 31.823 0.024 0.000 0.664 82 V HN 0.160 nan 8.190 nan 0.000 0.453 83 I N 1.050 121.563 120.570 -0.095 0.000 2.226 83 I HA -0.282 3.891 4.170 0.005 0.000 0.245 83 I C 2.657 178.639 176.117 -0.225 0.000 1.100 83 I CA 2.229 63.341 61.300 -0.313 0.000 1.374 83 I CB -0.426 37.339 38.000 -0.392 0.000 1.057 83 I HN 0.555 nan 8.210 nan 0.000 0.413 84 E N 1.708 121.843 120.200 -0.109 0.000 2.158 84 E HA -0.082 4.270 4.350 0.005 0.000 0.191 84 E C 2.172 178.765 176.600 -0.011 0.000 0.982 84 E CA 0.949 57.320 56.400 -0.048 0.000 0.823 84 E CB -0.282 29.397 29.700 -0.036 0.000 0.766 84 E HN 0.379 nan 8.360 nan 0.000 0.468 85 A N 0.694 123.506 122.820 -0.015 0.000 2.067 85 A HA -0.079 4.244 4.320 0.005 0.000 0.219 85 A C 2.180 179.774 177.584 0.016 0.000 1.158 85 A CA 1.103 53.135 52.037 -0.009 0.000 0.661 85 A CB -0.650 18.339 19.000 -0.019 0.000 0.801 85 A HN 0.498 nan 8.150 nan 0.000 0.452 86 C N -1.900 117.436 119.300 0.060 0.000 2.541 86 C HA 0.219 4.682 4.460 0.005 0.000 0.284 86 C C 2.815 177.880 174.990 0.124 0.000 1.341 86 C CA 0.386 59.468 59.018 0.107 0.000 1.732 86 C CB -1.098 26.765 27.740 0.207 0.000 2.126 86 C HN 0.651 nan 8.230 nan 0.000 0.505 87 G N -0.267 108.648 108.800 0.192 0.000 2.708 87 G HA2 -0.057 3.906 3.960 0.005 0.000 0.210 87 G HA3 -0.057 3.906 3.960 0.005 0.000 0.210 87 G C 0.182 175.119 174.900 0.061 0.000 1.141 87 G CA 0.668 45.858 45.100 0.149 0.000 0.788 87 G HN 0.527 nan 8.290 nan 0.000 0.531 88 D N -0.108 120.320 120.400 0.046 0.000 2.461 88 D HA 0.236 4.879 4.640 0.005 0.000 0.240 88 D C 1.166 177.483 176.300 0.029 0.000 1.094 88 D CA -0.507 53.518 54.000 0.042 0.000 0.868 88 D CB 0.893 41.732 40.800 0.064 0.000 1.062 88 D HN 0.001 nan 8.370 nan 0.000 0.530 89 K N 2.319 122.692 120.400 -0.044 0.000 2.160 89 K HA -0.157 4.166 4.320 0.005 0.000 0.206 89 K C 1.666 178.361 176.600 0.158 0.000 1.047 89 K CA 0.981 57.196 56.287 -0.120 0.000 0.930 89 K CB 0.210 32.356 32.500 -0.590 0.000 0.720 89 K HN 0.602 nan 8.250 nan 0.000 0.450 90 W N 1.016 122.355 121.300 0.065 0.000 2.476 90 W HA -0.080 4.583 4.660 0.004 0.000 0.281 90 W C 1.916 178.497 176.519 0.103 0.000 1.230 90 W CA 0.998 58.466 57.345 0.205 0.000 1.287 90 W CB 0.078 29.643 29.460 0.176 0.000 1.108 90 W HN 0.081 nan 8.180 nan 0.000 0.567 91 A N 0.221 123.071 122.820 0.050 0.000 1.873 91 A HA -0.240 4.083 4.320 0.005 0.000 0.215 91 A C 1.906 179.421 177.584 -0.116 0.000 1.186 91 A CA 2.423 54.409 52.037 -0.086 0.000 0.616 91 A CB -1.532 17.459 19.000 -0.015 0.000 0.823 91 A HN 0.308 nan 8.150 nan 0.000 0.442 92 T N -1.005 113.522 114.554 -0.046 0.000 2.746 92 T HA -0.124 4.229 4.350 0.005 0.000 0.267 92 T C 2.090 176.748 174.700 -0.069 0.000 1.039 92 T CA 2.282 64.353 62.100 -0.047 0.000 1.142 92 T CB -0.437 68.419 68.868 -0.020 0.000 0.866 92 T HN 0.383 nan 8.240 nan 0.000 0.444 93 S N 0.340 116.013 115.700 -0.046 0.000 2.399 93 S HA -0.041 4.432 4.470 0.005 0.000 0.231 93 S C 2.092 176.559 174.600 -0.221 0.000 1.022 93 S CA 1.094 59.253 58.200 -0.068 0.000 0.983 93 S CB -0.465 62.770 63.200 0.058 0.000 0.803 93 S HN 0.394 nan 8.310 nan 0.000 0.480 94 V N 1.783 121.461 119.914 -0.393 0.000 2.358 94 V HA -0.186 3.937 4.120 0.005 0.000 0.246 94 V C 2.599 178.561 176.094 -0.220 0.000 1.047 94 V CA 1.690 63.742 62.300 -0.413 0.000 1.035 94 V CB -1.055 30.444 31.823 -0.541 0.000 0.658 94 V HN 0.541 nan 8.190 nan 0.000 0.452 95 A N -0.337 122.382 122.820 -0.169 0.000 1.902 95 A HA -0.136 4.187 4.320 0.005 0.000 0.217 95 A C 2.170 179.701 177.584 -0.087 0.000 1.181 95 A CA 1.659 53.631 52.037 -0.109 0.000 0.623 95 A CB -0.494 18.456 19.000 -0.084 0.000 0.818 95 A HN 0.510 nan 8.150 nan 0.000 0.443 96 L N -0.825 120.346 121.223 -0.086 0.000 2.083 96 L HA -0.175 4.167 4.340 0.005 0.000 0.209 96 L C 3.061 179.893 176.870 -0.064 0.000 1.083 96 L CA 0.986 55.787 54.840 -0.065 0.000 0.752 96 L CB -0.568 41.457 42.059 -0.056 0.000 0.899 96 L HN 0.435 nan 8.230 nan 0.000 0.433 97 A N 0.358 123.129 122.820 -0.082 0.000 1.898 97 A HA -0.200 4.123 4.320 0.005 0.000 0.216 97 A C 2.320 179.867 177.584 -0.062 0.000 1.181 97 A CA 1.578 53.572 52.037 -0.072 0.000 0.620 97 A CB -0.313 18.630 19.000 -0.095 0.000 0.819 97 A HN 0.300 nan 8.150 nan 0.000 0.442 98 K N -0.246 120.111 120.400 -0.073 0.000 2.147 98 K HA 0.004 4.327 4.320 0.005 0.000 0.205 98 K C 1.768 178.341 176.600 -0.044 0.000 1.049 98 K CA 1.041 57.294 56.287 -0.057 0.000 0.936 98 K CB -0.226 32.236 32.500 -0.063 0.000 0.722 98 K HN 0.422 nan 8.250 nan 0.000 0.446 99 A N 0.547 123.340 122.820 -0.046 0.000 2.278 99 A HA 0.213 4.535 4.320 0.005 0.000 0.212 99 A C 1.149 178.714 177.584 -0.032 0.000 1.213 99 A CA 0.528 52.544 52.037 -0.037 0.000 0.840 99 A CB -0.426 18.552 19.000 -0.038 0.000 0.866 99 A HN 0.359 nan 8.150 nan 0.000 0.489 100 G N -0.842 107.938 108.800 -0.032 0.000 2.295 100 G HA2 -0.176 3.786 3.960 0.005 0.000 0.287 100 G HA3 -0.176 3.786 3.960 0.005 0.000 0.287 100 G C -0.250 174.634 174.900 -0.025 0.000 1.055 100 G CA 0.388 45.472 45.100 -0.026 0.000 0.922 100 G HN 0.313 nan 8.290 nan 0.000 0.503 101 L N 0.977 122.182 121.223 -0.030 0.000 2.344 101 L HA 0.644 4.986 4.340 0.005 0.000 0.272 101 L C -1.277 175.579 176.870 -0.024 0.000 1.035 101 L CA -2.648 52.175 54.840 -0.029 0.000 0.807 101 L CB 1.057 43.094 42.059 -0.036 0.000 1.237 101 L HN 0.076 nan 8.230 nan 0.000 0.442 102 P HA 0.275 nan 4.420 nan 0.000 0.280 102 P C -1.502 175.791 177.300 -0.012 0.000 1.244 102 P CA -0.354 62.739 63.100 -0.012 0.000 0.784 102 P CB 1.109 32.805 31.700 -0.007 0.000 0.913 103 Q N 2.203 122.005 119.800 0.002 0.000 2.630 103 Q HA 0.625 4.968 4.340 0.005 0.000 0.295 103 Q C -3.151 172.876 176.000 0.045 0.000 0.944 103 Q CA -2.223 53.589 55.803 0.014 0.000 0.766 103 Q CB 0.356 29.097 28.738 0.006 0.000 1.471 103 Q HN 0.123 nan 8.270 nan 0.000 0.416 104 P HA 0.045 nan 4.420 nan 0.000 0.269 104 P C -1.130 176.219 177.300 0.082 0.000 1.209 104 P CA -0.296 62.868 63.100 0.106 0.000 0.776 104 P CB 0.514 32.324 31.700 0.183 0.000 0.876 105 K N 1.822 122.248 120.400 0.044 0.000 2.491 105 K HA 0.118 4.441 4.320 0.005 0.000 0.279 105 K C -0.635 176.062 176.600 0.162 0.000 1.026 105 K CA 0.670 56.967 56.287 0.017 0.000 1.070 105 K CB -0.246 32.149 32.500 -0.176 0.000 0.887 105 K HN 0.434 nan 8.250 nan 0.000 0.481 106 T N 2.094 116.756 114.554 0.179 0.000 2.900 106 T HA 0.742 5.095 4.350 0.005 0.000 0.295 106 T C -1.362 173.479 174.700 0.235 0.000 1.044 106 T CA -0.760 61.438 62.100 0.163 0.000 0.995 106 T CB 1.870 70.775 68.868 0.062 0.000 1.072 106 T HN 0.711 nan 8.240 nan 0.000 0.473 107 A N 1.647 124.510 122.820 0.071 0.000 2.609 107 A HA 0.892 5.215 4.320 0.005 0.000 0.291 107 A C -2.140 175.272 177.584 -0.286 0.000 1.096 107 A CA -0.675 51.379 52.037 0.027 0.000 0.684 107 A CB 1.577 20.586 19.000 0.015 0.000 1.282 107 A HN 0.731 nan 8.150 nan 0.000 0.412 108 L N 0.449 121.402 121.223 -0.450 0.000 2.408 108 L HA 0.879 5.222 4.340 0.005 0.000 0.268 108 L C -0.119 176.546 176.870 -0.341 0.000 0.986 108 L CA 0.050 54.511 54.840 -0.632 0.000 0.820 108 L CB 1.892 43.032 42.059 -1.531 0.000 1.303 108 L HN 1.344 nan 8.230 nan 0.000 0.411 109 A N 1.456 124.176 122.820 -0.167 0.000 2.356 109 A HA 0.666 4.989 4.320 0.005 0.000 0.323 109 A C 0.356 177.981 177.584 0.069 0.000 1.119 109 A CA 0.225 52.245 52.037 -0.028 0.000 0.790 109 A CB 1.419 20.425 19.000 0.009 0.000 1.273 109 A HN 0.839 nan 8.150 nan 0.000 0.452 110 T N -2.361 112.237 114.554 0.073 0.000 3.044 110 T HA 0.393 4.746 4.350 0.005 0.000 0.260 110 T C -0.242 174.562 174.700 0.173 0.000 1.019 110 T CA 0.574 62.725 62.100 0.085 0.000 0.921 110 T CB -0.598 68.290 68.868 0.033 0.000 1.053 110 T HN 0.844 nan 8.240 nan 0.000 0.533 111 D N -0.917 119.623 120.400 0.233 0.000 2.609 111 D HA 0.319 4.961 4.640 0.005 0.000 0.239 111 D C 0.756 177.095 176.300 0.066 0.000 1.229 111 D CA -1.084 53.045 54.000 0.215 0.000 0.808 111 D CB 1.331 42.185 40.800 0.092 0.000 1.448 111 D HN -0.141 nan 8.370 nan 0.000 0.433 112 R N 0.149 120.633 120.500 -0.027 0.000 2.091 112 R HA -0.167 4.175 4.340 0.005 0.000 0.238 112 R C 1.741 177.881 176.300 -0.267 0.000 1.136 112 R CA 2.103 58.005 56.100 -0.330 0.000 0.959 112 R CB -0.095 30.113 30.300 -0.153 0.000 0.856 112 R HN 0.699 nan 8.270 nan 0.000 0.437 113 E N 0.069 120.192 120.200 -0.129 0.000 2.077 113 E HA -0.250 4.103 4.350 0.005 0.000 0.193 113 E C 1.666 178.201 176.600 -0.108 0.000 0.989 113 E CA 1.386 57.726 56.400 -0.099 0.000 0.800 113 E CB -0.299 29.371 29.700 -0.050 0.000 0.746 113 E HN 0.317 nan 8.360 nan 0.000 0.452 114 E N 1.603 121.743 120.200 -0.099 0.000 2.150 114 E HA -0.048 4.305 4.350 0.005 0.000 0.193 114 E C 1.984 178.497 176.600 -0.144 0.000 0.985 114 E CA 1.477 57.824 56.400 -0.089 0.000 0.814 114 E CB -0.335 29.336 29.700 -0.049 0.000 0.752 114 E HN 0.339 nan 8.360 nan 0.000 0.466 115 A N 0.454 123.131 122.820 -0.239 0.000 1.902 115 A HA -0.149 4.173 4.320 0.005 0.000 0.217 115 A C 2.278 179.709 177.584 -0.255 0.000 1.181 115 A CA 1.445 53.290 52.037 -0.319 0.000 0.623 115 A CB -0.748 17.852 19.000 -0.665 0.000 0.818 115 A HN 0.348 nan 8.150 nan 0.000 0.443 116 L N -0.939 120.157 121.223 -0.211 0.000 2.046 116 L HA -0.204 4.139 4.340 0.005 0.000 0.208 116 L C 2.894 179.710 176.870 -0.089 0.000 1.077 116 L CA 1.479 56.243 54.840 -0.126 0.000 0.747 116 L CB -0.454 41.551 42.059 -0.090 0.000 0.896 116 L HN 0.372 nan 8.230 nan 0.000 0.432 117 R N -0.090 120.360 120.500 -0.083 0.000 2.091 117 R HA -0.173 4.169 4.340 0.005 0.000 0.238 117 R C 2.269 178.532 176.300 -0.062 0.000 1.136 117 R CA 1.292 57.362 56.100 -0.050 0.000 0.959 117 R CB -0.596 29.681 30.300 -0.038 0.000 0.856 117 R HN 0.333 nan 8.270 nan 0.000 0.437 118 L N 0.344 121.494 121.223 -0.121 0.000 1.994 118 L HA -0.171 4.171 4.340 0.005 0.000 0.208 118 L C 2.705 179.414 176.870 -0.269 0.000 1.071 118 L CA 1.388 56.121 54.840 -0.178 0.000 0.745 118 L CB -0.382 41.495 42.059 -0.304 0.000 0.892 118 L HN 0.216 nan 8.230 nan 0.000 0.431 119 M N -0.697 118.706 119.600 -0.328 0.000 2.106 119 M HA -0.256 4.227 4.480 0.005 0.000 0.259 119 M C 2.214 178.276 176.300 -0.396 0.000 1.068 119 M CA 1.686 56.747 55.300 -0.399 0.000 1.100 119 M CB -0.433 31.974 32.600 -0.321 0.000 1.351 119 M HN 0.171 nan 8.290 nan 0.000 0.404 120 E N 0.638 120.727 120.200 -0.184 0.000 2.072 120 E HA -0.099 4.253 4.350 0.005 0.000 0.191 120 E C 1.877 178.476 176.600 -0.002 0.000 0.985 120 E CA 1.766 58.139 56.400 -0.044 0.000 0.801 120 E CB -0.148 29.589 29.700 0.062 0.000 0.750 120 E HN 0.409 nan 8.360 nan 0.000 0.452 121 A N -0.542 122.301 122.820 0.038 0.000 1.969 121 A HA -0.091 4.232 4.320 0.005 0.000 0.218 121 A C 1.929 179.616 177.584 0.171 0.000 1.169 121 A CA 1.034 53.132 52.037 0.103 0.000 0.635 121 A CB -0.703 18.373 19.000 0.127 0.000 0.810 121 A HN 0.322 nan 8.150 nan 0.000 0.445 122 F N -0.273 119.605 119.950 -0.120 0.000 2.206 122 F HA 0.301 4.832 4.527 0.005 0.000 0.298 122 F C 1.625 177.355 175.800 -0.117 0.000 1.090 122 F CA 0.698 58.630 58.000 -0.112 0.000 1.323 122 F CB -0.655 38.263 39.000 -0.138 0.000 1.028 122 F HN 0.427 nan 8.300 nan 0.000 0.492 123 G N -0.807 107.991 108.800 -0.003 0.000 2.907 123 G HA2 -0.189 3.774 3.960 0.005 0.000 0.686 123 G HA3 -0.189 3.774 3.960 0.005 0.000 0.686 123 G C -1.082 173.757 174.900 -0.101 0.000 1.115 123 G CA -1.084 44.001 45.100 -0.026 0.000 0.760 123 G HN 0.070 nan 8.290 nan 0.000 0.620 124 Y N 2.142 122.474 120.300 0.053 0.000 2.301 124 Y HA 0.578 5.130 4.550 0.004 0.000 0.328 124 Y C -0.370 175.534 175.900 0.007 0.000 1.242 124 Y CA -0.986 57.130 58.100 0.027 0.000 1.323 124 Y CB 0.491 38.949 38.460 -0.004 0.000 1.266 124 Y HN 0.614 nan 8.280 nan 0.000 0.527 125 P HA 0.414 nan 4.420 nan 0.000 0.276 125 P C -1.170 176.176 177.300 0.077 0.000 1.244 125 P CA -0.377 62.770 63.100 0.078 0.000 0.801 125 P CB 1.617 33.214 31.700 -0.172 0.000 1.006 126 V N -1.758 118.201 119.914 0.075 0.000 3.130 126 V HA 0.686 4.809 4.120 0.005 0.000 0.310 126 V C -0.526 175.647 176.094 0.133 0.000 1.158 126 V CA -0.946 61.412 62.300 0.096 0.000 1.029 126 V CB 1.745 33.531 31.823 -0.060 0.000 1.057 126 V HN 0.313 nan 8.190 nan 0.000 0.436 127 V N 2.114 122.124 119.914 0.160 0.000 2.715 127 V HA 0.700 4.823 4.120 0.005 0.000 0.310 127 V C -0.760 175.414 176.094 0.132 0.000 1.054 127 V CA -0.526 61.879 62.300 0.175 0.000 0.928 127 V CB 1.627 33.592 31.823 0.238 0.000 1.007 127 V HN 0.845 nan 8.190 nan 0.000 0.437 128 L N 4.574 125.885 121.223 0.145 0.000 2.410 128 L HA 0.668 5.011 4.340 0.005 0.000 0.270 128 L C -0.560 176.422 176.870 0.186 0.000 0.983 128 L CA -0.100 54.834 54.840 0.158 0.000 0.822 128 L CB 1.691 43.822 42.059 0.121 0.000 1.285 128 L HN 0.648 nan 8.230 nan 0.000 0.409 129 K N 4.602 125.148 120.400 0.244 0.000 2.395 129 K HA 0.689 5.012 4.320 0.005 0.000 0.247 129 K C -2.641 174.003 176.600 0.075 0.000 0.973 129 K CA -1.827 54.549 56.287 0.149 0.000 0.828 129 K CB 1.677 34.250 32.500 0.121 0.000 1.272 129 K HN 0.314 nan 8.250 nan 0.000 0.439 130 P HA 0.052 nan 4.420 nan 0.000 0.279 130 P C 0.629 177.872 177.300 -0.096 0.000 1.239 130 P CA -0.472 62.610 63.100 -0.030 0.000 0.789 130 P CB 0.844 32.528 31.700 -0.026 0.000 0.933 131 V N 2.682 122.547 119.914 -0.081 0.000 2.343 131 V HA -0.125 3.998 4.120 0.005 0.000 0.247 131 V C 1.217 177.266 176.094 -0.074 0.000 1.051 131 V CA 1.662 63.907 62.300 -0.091 0.000 1.036 131 V CB -0.534 31.281 31.823 -0.013 0.000 0.654 131 V HN 0.463 nan 8.190 nan 0.000 0.451 132 I N -0.910 119.635 120.570 -0.041 0.000 2.693 132 I HA 0.667 4.840 4.170 0.005 0.000 0.303 132 I C 0.715 176.819 176.117 -0.021 0.000 1.025 132 I CA 0.199 61.489 61.300 -0.016 0.000 1.086 132 I CB 0.538 38.545 38.000 0.012 0.000 1.268 132 I HN 0.403 nan 8.210 nan 0.000 0.440 161 F N 1.203 121.170 119.950 0.029 0.000 2.811 161 F HA 0.368 4.899 4.527 0.005 0.000 0.301 161 F C 1.955 177.777 175.800 0.038 0.000 1.151 161 F CA 0.648 58.669 58.000 0.034 0.000 1.412 161 F CB 0.752 39.773 39.000 0.035 0.000 1.113 161 F HN 0.063 nan 8.300 nan 0.000 0.579 162 Q N -0.627 119.274 119.800 0.169 0.000 2.241 162 Q HA 0.070 4.413 4.340 0.005 0.000 0.296 162 Q C -0.160 175.856 176.000 0.026 0.000 0.889 162 Q CA -0.037 55.816 55.803 0.083 0.000 1.089 162 Q CB -0.443 28.325 28.738 0.050 0.000 1.195 162 Q HN 0.196 nan 8.270 nan 0.000 0.451 163 H N 1.487 120.534 119.070 -0.039 0.000 2.800 163 H HA 0.112 4.670 4.556 0.004 0.000 0.291 163 H C -0.350 174.910 175.328 -0.113 0.000 1.076 163 H CA 0.517 56.522 56.048 -0.072 0.000 1.452 163 H CB 0.371 30.102 29.762 -0.052 0.000 1.461 163 H HN 0.334 nan 8.280 nan 0.000 0.488 164 Q N 3.601 123.112 119.800 -0.482 0.000 2.459 164 Q HA -0.186 4.157 4.340 0.005 0.000 0.322 164 Q C -0.981 174.725 176.000 -0.490 0.000 1.427 164 Q CA 0.394 55.909 55.803 -0.480 0.000 0.861 164 Q CB -0.841 27.750 28.738 -0.246 0.000 1.137 164 Q HN 0.597 nan 8.270 nan 0.000 0.394 165 L N 0.430 121.296 121.223 -0.596 0.000 2.346 165 L HA 0.643 4.986 4.340 0.005 0.000 0.276 165 L C -0.258 176.211 176.870 -0.669 0.000 1.006 165 L CA -0.685 53.880 54.840 -0.459 0.000 0.817 165 L CB 1.048 42.970 42.059 -0.227 0.000 1.272 165 L HN 0.037 nan 8.230 nan 0.000 0.421 166 F N 1.790 121.683 119.950 -0.096 0.000 2.445 166 F HA 0.274 4.804 4.527 0.005 0.000 0.348 166 F C -0.339 175.421 175.800 -0.067 0.000 1.125 166 F CA -0.594 57.366 58.000 -0.066 0.000 0.983 166 F CB 1.010 39.956 39.000 -0.090 0.000 1.198 166 F HN 0.276 nan 8.300 nan 0.000 0.436 167 Y N 5.206 125.512 120.300 0.011 0.000 2.504 167 Y HA 0.551 5.104 4.550 0.005 0.000 0.351 167 Y C -0.433 175.479 175.900 0.019 0.000 0.988 167 Y CA -0.534 57.567 58.100 0.001 0.000 1.239 167 Y CB 0.171 38.661 38.460 0.049 0.000 1.128 167 Y HN 0.430 nan 8.280 nan 0.000 0.525 168 I N 6.192 126.615 120.570 -0.245 0.000 2.377 168 I HA 0.354 4.526 4.170 0.005 0.000 0.293 168 I C -0.511 175.441 176.117 -0.275 0.000 0.987 168 I CA -0.590 60.550 61.300 -0.266 0.000 1.185 168 I CB 1.748 39.475 38.000 -0.455 0.000 1.341 168 I HN 0.525 nan 8.210 nan 0.000 0.455 169 Q N 5.091 124.859 119.800 -0.054 0.000 2.389 169 Q HA 0.308 4.651 4.340 0.005 0.000 0.277 169 Q C -0.946 175.231 176.000 0.296 0.000 1.082 169 Q CA -0.864 55.031 55.803 0.152 0.000 0.810 169 Q CB 2.611 31.453 28.738 0.173 0.000 1.374 169 Q HN 0.702 nan 8.270 nan 0.000 0.422 170 E N 1.441 121.873 120.200 0.386 0.000 2.408 170 E HA -0.021 4.332 4.350 0.005 0.000 0.259 170 E C -1.182 175.553 176.600 0.224 0.000 1.110 170 E CA -0.387 56.196 56.400 0.306 0.000 0.929 170 E CB 0.550 30.316 29.700 0.111 0.000 0.971 170 E HN 0.509 nan 8.360 nan 0.000 0.438 171 Y N 2.619 122.975 120.300 0.093 0.000 2.365 171 Y HA 0.264 4.816 4.550 0.004 0.000 0.340 171 Y C -0.858 175.050 175.900 0.013 0.000 1.016 171 Y CA -0.589 57.540 58.100 0.049 0.000 1.196 171 Y CB 0.742 39.226 38.460 0.041 0.000 1.167 171 Y HN 0.322 nan 8.280 nan 0.000 0.509 172 V N 6.322 125.926 119.914 -0.516 0.000 2.439 172 V HA 0.226 4.349 4.120 0.005 0.000 0.282 172 V C -0.140 175.659 176.094 -0.491 0.000 1.039 172 V CA -1.007 61.064 62.300 -0.381 0.000 0.913 172 V CB 1.242 32.887 31.823 -0.296 0.000 0.983 172 V HN 0.590 nan 8.190 nan 0.000 0.460 173 E N 3.879 123.947 120.200 -0.220 0.000 2.229 173 E HA 0.338 4.691 4.350 0.005 0.000 0.283 173 E C -0.555 175.956 176.600 -0.148 0.000 1.030 173 E CA -0.289 56.028 56.400 -0.138 0.000 0.836 173 E CB 1.278 30.961 29.700 -0.028 0.000 1.068 173 E HN 0.533 nan 8.360 nan 0.000 0.401 174 K N 4.176 124.483 120.400 -0.155 0.000 2.521 174 K HA 0.287 4.610 4.320 0.005 0.000 0.248 174 K C -1.928 174.636 176.600 -0.059 0.000 0.978 174 K CA -1.510 54.703 56.287 -0.122 0.000 0.947 174 K CB 1.565 33.945 32.500 -0.199 0.000 1.165 174 K HN 0.057 nan 8.250 nan 0.000 0.445 175 P HA -0.079 nan 4.420 nan 0.000 0.230 175 P C 0.068 177.362 177.300 -0.011 0.000 1.158 175 P CA 0.317 63.408 63.100 -0.016 0.000 0.769 175 P CB 0.470 32.167 31.700 -0.006 0.000 0.807 176 G N -1.221 107.578 108.800 -0.000 0.000 2.730 176 G HA2 0.520 4.483 3.960 0.005 0.000 0.289 176 G HA3 0.520 4.483 3.960 0.005 0.000 0.289 176 G C -0.975 173.943 174.900 0.030 0.000 1.341 176 G CA -0.797 44.312 45.100 0.015 0.000 0.932 176 G HN -0.148 nan 8.290 nan 0.000 0.481 177 R N -0.024 120.505 120.500 0.050 0.000 2.560 177 R HA 0.263 4.606 4.340 0.005 0.000 0.270 177 R C -0.812 175.619 176.300 0.219 0.000 1.074 177 R CA -0.667 55.495 56.100 0.102 0.000 1.140 177 R CB 0.670 30.999 30.300 0.050 0.000 1.073 177 R HN 0.408 nan 8.270 nan 0.000 0.527 178 D N 1.626 122.148 120.400 0.205 0.000 2.424 178 D HA 0.136 4.778 4.640 0.005 0.000 0.244 178 D C 0.058 176.472 176.300 0.190 0.000 1.134 178 D CA 0.481 54.622 54.000 0.234 0.000 0.881 178 D CB 0.683 41.628 40.800 0.240 0.000 1.191 178 D HN 0.247 nan 8.370 nan 0.000 0.445 179 I N 1.439 122.069 120.570 0.100 0.000 2.493 179 I HA 0.365 4.538 4.170 0.005 0.000 0.298 179 I C 0.357 176.423 176.117 -0.084 0.000 0.998 179 I CA -0.904 60.380 61.300 -0.027 0.000 1.137 179 I CB 1.969 39.922 38.000 -0.078 0.000 1.310 179 I HN 0.030 nan 8.210 nan 0.000 0.445 180 R N 5.337 125.756 120.500 -0.135 0.000 2.409 180 R HA 0.660 5.003 4.340 0.005 0.000 0.313 180 R C -1.933 174.177 176.300 -0.316 0.000 0.953 180 R CA -0.453 55.505 56.100 -0.237 0.000 0.849 180 R CB 1.608 31.754 30.300 -0.257 0.000 1.171 180 R HN 0.472 nan 8.270 nan 0.000 0.458 181 V N 5.723 125.436 119.914 -0.334 0.000 2.398 181 V HA 0.430 4.553 4.120 0.005 0.000 0.286 181 V C -0.627 175.254 176.094 -0.354 0.000 1.026 181 V CA -0.629 61.522 62.300 -0.250 0.000 0.868 181 V CB 1.323 33.065 31.823 -0.136 0.000 0.982 181 V HN 0.592 nan 8.190 nan 0.000 0.443 182 F N 3.864 123.784 119.950 -0.050 0.000 2.390 182 F HA 0.487 5.016 4.527 0.004 0.000 0.361 182 F C 0.265 176.024 175.800 -0.068 0.000 1.124 182 F CA -0.492 57.480 58.000 -0.046 0.000 1.149 182 F CB 1.182 40.157 39.000 -0.041 0.000 1.160 182 F HN 0.167 nan 8.300 nan 0.000 0.501 183 V N 4.681 124.616 119.914 0.036 0.000 2.435 183 V HA 0.510 4.633 4.120 0.005 0.000 0.290 183 V C -0.329 175.718 176.094 -0.078 0.000 1.030 183 V CA -0.799 61.483 62.300 -0.030 0.000 0.881 183 V CB 1.843 33.628 31.823 -0.064 0.000 0.983 183 V HN 0.431 nan 8.190 nan 0.000 0.445 184 V N 4.715 124.539 119.914 -0.149 0.000 2.380 184 V HA 0.750 4.872 4.120 0.005 0.000 0.286 184 V C 0.847 176.662 176.094 -0.465 0.000 1.015 184 V CA 0.572 62.678 62.300 -0.323 0.000 0.834 184 V CB 0.586 32.272 31.823 -0.229 0.000 1.009 184 V HN 1.251 nan 8.190 nan 0.000 0.428 185 G N 4.960 113.334 108.800 -0.712 0.000 2.596 185 G HA2 -0.247 3.716 3.960 0.005 0.000 0.304 185 G HA3 -0.247 3.716 3.960 0.005 0.000 0.304 185 G C 0.487 175.289 174.900 -0.164 0.000 1.189 185 G CA 0.561 45.377 45.100 -0.473 0.000 0.986 185 G HN 0.618 nan 8.290 nan 0.000 0.548 186 E N 2.003 122.158 120.200 -0.075 0.000 2.419 186 E HA 0.198 4.551 4.350 0.005 0.000 0.190 186 E C 1.059 177.634 176.600 -0.041 0.000 1.040 186 E CA 0.225 56.603 56.400 -0.037 0.000 0.900 186 E CB 0.418 30.117 29.700 -0.001 0.000 1.054 186 E HN 0.457 nan 8.360 nan 0.000 0.462 187 R N 0.125 120.586 120.500 -0.064 0.000 2.621 187 R HA 0.578 4.921 4.340 0.005 0.000 0.292 187 R C -0.758 175.513 176.300 -0.048 0.000 0.969 187 R CA -0.583 55.489 56.100 -0.047 0.000 0.887 187 R CB 2.094 32.372 30.300 -0.037 0.000 1.180 187 R HN -0.070 nan 8.270 nan 0.000 0.450 188 A N 3.425 126.226 122.820 -0.031 0.000 2.276 188 A HA 0.320 4.643 4.320 0.005 0.000 0.300 188 A C 0.885 178.465 177.584 -0.006 0.000 1.235 188 A CA -0.558 51.469 52.037 -0.018 0.000 0.867 188 A CB -0.230 18.758 19.000 -0.021 0.000 1.137 188 A HN 0.965 nan 8.150 nan 0.000 0.527 189 I N -0.515 120.062 120.570 0.012 0.000 4.057 189 I HA 0.656 4.828 4.170 0.005 0.000 0.334 189 I C 0.443 176.565 176.117 0.008 0.000 1.308 189 I CA 0.393 61.691 61.300 -0.003 0.000 1.125 189 I CB 0.308 38.288 38.000 -0.033 0.000 1.034 189 I HN 0.605 nan 8.210 nan 0.000 0.401 190 A N 0.919 123.782 122.820 0.073 0.000 2.569 190 A HA 0.856 5.179 4.320 0.005 0.000 0.292 190 A C -1.496 176.213 177.584 0.208 0.000 1.032 190 A CA -0.062 52.031 52.037 0.092 0.000 0.669 190 A CB 0.618 19.627 19.000 0.014 0.000 1.290 190 A HN 0.630 nan 8.150 nan 0.000 0.422 191 A N 0.242 123.140 122.820 0.131 0.000 2.606 191 A HA 0.950 5.273 4.320 0.005 0.000 0.293 191 A C -0.763 176.832 177.584 0.019 0.000 1.082 191 A CA 0.094 52.172 52.037 0.069 0.000 0.685 191 A CB 0.926 19.889 19.000 -0.062 0.000 1.284 191 A HN 2.360 nan 8.150 nan 0.000 0.408 192 I N -2.934 117.613 120.570 -0.040 0.000 3.195 192 I HA 0.638 4.811 4.170 0.005 0.000 0.313 192 I C -1.768 174.257 176.117 -0.154 0.000 1.237 192 I CA -1.058 60.208 61.300 -0.056 0.000 0.963 192 I CB 2.012 40.082 38.000 0.116 0.000 1.278 192 I HN 0.619 nan 8.210 nan 0.000 0.460 193 Y N 2.342 122.679 120.300 0.063 0.000 2.341 193 Y HA 0.519 5.072 4.550 0.004 0.000 0.340 193 Y C 0.666 176.597 175.900 0.051 0.000 0.997 193 Y CA -0.540 57.589 58.100 0.049 0.000 1.149 193 Y CB 1.255 39.740 38.460 0.042 0.000 1.171 193 Y HN 0.380 nan 8.280 nan 0.000 0.494 210 E N 0.858 121.166 120.200 0.180 0.000 2.239 210 E HA 0.416 4.768 4.350 0.005 0.000 0.261 210 E C -0.014 176.712 176.600 0.209 0.000 1.016 210 E CA -0.698 55.820 56.400 0.196 0.000 0.882 210 E CB 0.941 30.778 29.700 0.228 0.000 1.190 210 E HN 0.596 nan 8.360 nan 0.000 0.415 211 N N 1.053 119.846 118.700 0.154 0.000 2.444 211 N HA 0.075 4.818 4.740 0.005 0.000 0.271 211 N C -1.249 174.295 175.510 0.058 0.000 1.069 211 N CA -0.232 52.868 53.050 0.084 0.000 0.965 211 N CB 0.751 39.276 38.487 0.063 0.000 1.092 211 N HN 0.381 nan 8.380 nan 0.000 0.476 212 C N 6.660 125.885 119.300 -0.125 0.000 2.176 212 C HA 0.427 4.890 4.460 0.005 0.000 0.329 212 C C -2.321 172.601 174.990 -0.114 0.000 1.113 212 C CA -1.849 56.995 59.018 -0.290 0.000 1.562 212 C CB -0.781 26.478 27.740 -0.802 0.000 2.040 212 C HN 0.577 nan 8.230 nan 0.000 0.460 213 P HA 0.052 nan 4.420 nan 0.000 0.257 213 P C -0.115 177.173 177.300 -0.019 0.000 1.189 213 P CA 0.592 63.690 63.100 -0.004 0.000 0.780 213 P CB 0.158 31.873 31.700 0.025 0.000 0.772 214 L N 3.189 124.397 121.223 -0.024 0.000 2.578 214 L HA 0.039 4.382 4.340 0.005 0.000 0.279 214 L C 1.246 178.108 176.870 -0.013 0.000 1.227 214 L CA 0.709 55.534 54.840 -0.025 0.000 0.900 214 L CB -0.124 41.923 42.059 -0.019 0.000 1.144 214 L HN 0.419 nan 8.230 nan 0.000 0.496 215 T N -1.616 112.931 114.554 -0.012 0.000 2.918 215 T HA 0.206 4.559 4.350 0.005 0.000 0.286 215 T C 0.715 175.411 174.700 -0.007 0.000 1.026 215 T CA -0.885 61.213 62.100 -0.003 0.000 1.031 215 T CB 1.873 70.744 68.868 0.005 0.000 1.046 215 T HN 0.678 nan 8.240 nan 0.000 0.479 216 E N 0.296 120.494 120.200 -0.004 0.000 2.171 216 E HA -0.216 4.137 4.350 0.005 0.000 0.197 216 E C 1.755 178.350 176.600 -0.008 0.000 0.997 216 E CA 1.325 57.722 56.400 -0.006 0.000 0.810 216 E CB 0.085 29.783 29.700 -0.003 0.000 0.738 216 E HN 0.679 nan 8.360 nan 0.000 0.467 217 E N -0.104 120.093 120.200 -0.005 0.000 2.028 217 E HA -0.148 4.205 4.350 0.005 0.000 0.191 217 E C 2.246 178.838 176.600 -0.012 0.000 0.988 217 E CA 1.059 57.455 56.400 -0.006 0.000 0.799 217 E CB -0.134 29.566 29.700 0.001 0.000 0.755 217 E HN 0.195 nan 8.360 nan 0.000 0.447 218 V N 1.574 121.479 119.914 -0.015 0.000 2.295 218 V HA -0.256 3.867 4.120 0.005 0.000 0.246 218 V C 2.469 178.543 176.094 -0.033 0.000 1.049 218 V CA 1.819 64.104 62.300 -0.026 0.000 1.024 218 V CB -0.830 30.973 31.823 -0.034 0.000 0.648 218 V HN 0.258 nan 8.190 nan 0.000 0.447 219 A N -0.172 122.632 122.820 -0.027 0.000 1.908 219 A HA -0.283 4.040 4.320 0.005 0.000 0.218 219 A C 2.319 179.886 177.584 -0.028 0.000 1.181 219 A CA 2.264 54.285 52.037 -0.028 0.000 0.627 219 A CB -0.541 18.447 19.000 -0.021 0.000 0.818 219 A HN 0.466 nan 8.150 nan 0.000 0.445 220 R N -0.627 119.860 120.500 -0.023 0.000 2.073 220 R HA -0.009 4.334 4.340 0.005 0.000 0.234 220 R C 2.149 178.433 176.300 -0.027 0.000 1.134 220 R CA 1.481 57.568 56.100 -0.022 0.000 0.952 220 R CB -0.494 29.797 30.300 -0.016 0.000 0.850 220 R HN 0.554 nan 8.270 nan 0.000 0.433 221 L N -0.078 121.128 121.223 -0.028 0.000 2.046 221 L HA -0.191 4.151 4.340 0.005 0.000 0.208 221 L C 1.904 178.747 176.870 -0.044 0.000 1.077 221 L CA 1.696 56.516 54.840 -0.034 0.000 0.747 221 L CB -0.278 41.761 42.059 -0.033 0.000 0.896 221 L HN 0.308 nan 8.230 nan 0.000 0.432 222 S N -0.700 114.970 115.700 -0.050 0.000 2.356 222 S HA -0.177 4.296 4.470 0.005 0.000 0.223 222 S C 1.888 176.454 174.600 -0.055 0.000 1.032 222 S CA 1.390 59.553 58.200 -0.062 0.000 1.005 222 S CB -0.287 62.873 63.200 -0.067 0.000 0.867 222 S HN 0.288 nan 8.310 nan 0.000 0.449 223 V N 1.999 121.885 119.914 -0.046 0.000 2.343 223 V HA -0.173 3.949 4.120 0.005 0.000 0.247 223 V C 2.275 178.346 176.094 -0.038 0.000 1.051 223 V CA 1.574 63.849 62.300 -0.042 0.000 1.036 223 V CB -0.524 31.278 31.823 -0.035 0.000 0.654 223 V HN 0.428 nan 8.190 nan 0.000 0.451 224 K N 0.123 120.502 120.400 -0.035 0.000 2.097 224 K HA -0.108 4.215 4.320 0.005 0.000 0.206 224 K C 2.282 178.860 176.600 -0.036 0.000 1.049 224 K CA 1.396 57.664 56.287 -0.032 0.000 0.933 224 K CB -0.351 32.132 32.500 -0.029 0.000 0.717 224 K HN 0.484 nan 8.250 nan 0.000 0.442 225 A N 1.493 124.286 122.820 -0.044 0.000 1.930 225 A HA -0.075 4.248 4.320 0.005 0.000 0.217 225 A C 2.360 179.917 177.584 -0.046 0.000 1.175 225 A CA 1.682 53.689 52.037 -0.050 0.000 0.627 225 A CB -0.555 18.408 19.000 -0.063 0.000 0.815 225 A HN 0.317 nan 8.150 nan 0.000 0.443 226 A N -0.074 122.719 122.820 -0.046 0.000 1.902 226 A HA -0.175 4.147 4.320 0.005 0.000 0.217 226 A C 1.912 179.480 177.584 -0.027 0.000 1.181 226 A CA 1.692 53.706 52.037 -0.039 0.000 0.623 226 A CB -0.499 18.472 19.000 -0.049 0.000 0.818 226 A HN 0.634 nan 8.150 nan 0.000 0.443 227 E N -0.297 119.887 120.200 -0.027 0.000 2.106 227 E HA -0.041 4.312 4.350 0.005 0.000 0.192 227 E C 2.258 178.846 176.600 -0.020 0.000 0.984 227 E CA 0.770 57.159 56.400 -0.018 0.000 0.806 227 E CB -0.285 29.404 29.700 -0.017 0.000 0.750 227 E HN 0.610 nan 8.360 nan 0.000 0.458 228 A N 1.175 123.978 122.820 -0.028 0.000 1.978 228 A HA -0.159 4.164 4.320 0.005 0.000 0.220 228 A C 2.354 179.918 177.584 -0.033 0.000 1.170 228 A CA 1.665 53.682 52.037 -0.033 0.000 0.636 228 A CB -0.563 18.413 19.000 -0.040 0.000 0.810 228 A HN 0.248 nan 8.150 nan 0.000 0.448 229 V N -4.773 115.124 119.914 -0.027 0.000 3.647 229 V HA 0.593 4.716 4.120 0.005 0.000 0.279 229 V C 1.211 177.298 176.094 -0.012 0.000 1.314 229 V CA 0.802 63.089 62.300 -0.023 0.000 1.125 229 V CB -0.488 31.326 31.823 -0.016 0.000 0.907 229 V HN 1.327 nan 8.190 nan 0.000 0.434 230 G N -1.464 107.331 108.800 -0.008 0.000 2.260 230 G HA2 0.315 4.278 3.960 0.005 0.000 0.179 230 G HA3 0.315 4.278 3.960 0.005 0.000 0.179 230 G C 0.994 175.904 174.900 0.018 0.000 1.002 230 G CA 0.013 45.114 45.100 0.003 0.000 0.677 230 G HN 2.173 nan 8.290 nan 0.000 0.486 231 G N -1.154 107.655 108.800 0.015 0.000 2.795 231 G HA2 0.504 4.467 3.960 0.005 0.000 0.664 231 G HA3 0.504 4.467 3.960 0.005 0.000 0.664 231 G C 1.045 175.974 174.900 0.049 0.000 1.381 231 G CA 0.866 45.982 45.100 0.027 0.000 0.853 231 G HN 2.670 nan 8.290 nan 0.000 0.545 232 G N -2.502 106.327 108.800 0.049 0.000 2.295 232 G HA2 0.375 4.338 3.960 0.005 0.000 0.195 232 G HA3 0.375 4.338 3.960 0.005 0.000 0.195 232 G C -0.572 174.288 174.900 -0.065 0.000 1.269 232 G CA 0.405 45.557 45.100 0.087 0.000 1.170 232 G HN 2.076 nan 8.290 nan 0.000 0.511 233 V N 1.706 121.630 119.914 0.017 0.000 2.293 233 V HA 0.639 4.761 4.120 0.005 0.000 0.275 233 V C 0.584 176.705 176.094 0.044 0.000 1.021 233 V CA 0.193 62.490 62.300 -0.006 0.000 0.815 233 V CB 0.366 32.230 31.823 0.068 0.000 1.025 233 V HN 1.709 nan 8.190 nan 0.000 0.448 234 V N 1.968 121.889 119.914 0.010 0.000 3.130 234 V HA 1.045 5.168 4.120 0.005 0.000 0.310 234 V C -0.252 175.818 176.094 -0.040 0.000 1.158 234 V CA -1.055 61.248 62.300 0.004 0.000 1.029 234 V CB 2.205 34.021 31.823 -0.012 0.000 1.057 234 V HN 0.874 nan 8.190 nan 0.000 0.436 235 A N 1.691 124.452 122.820 -0.097 0.000 2.304 235 A HA 0.821 5.143 4.320 0.005 0.000 0.314 235 A C -0.617 176.837 177.584 -0.217 0.000 1.187 235 A CA -0.627 51.263 52.037 -0.245 0.000 0.810 235 A CB 1.171 19.976 19.000 -0.325 0.000 1.183 235 A HN 1.356 nan 8.150 nan 0.000 0.487 236 V N 3.400 123.179 119.914 -0.226 0.000 2.370 236 V HA 0.276 4.399 4.120 0.005 0.000 0.279 236 V C -0.668 175.303 176.094 -0.205 0.000 1.029 236 V CA -0.681 61.510 62.300 -0.182 0.000 0.870 236 V CB 1.253 32.990 31.823 -0.143 0.000 0.984 236 V HN 0.812 nan 8.190 nan 0.000 0.451 237 D N 5.382 125.664 120.400 -0.197 0.000 2.232 237 D HA 0.629 5.272 4.640 0.005 0.000 0.242 237 D C -0.324 175.830 176.300 -0.243 0.000 1.093 237 D CA -0.021 53.861 54.000 -0.197 0.000 0.845 237 D CB 2.035 42.728 40.800 -0.179 0.000 1.124 237 D HN 0.324 nan 8.370 nan 0.000 0.467 238 L N 1.293 122.407 121.223 -0.182 0.000 2.323 238 L HA 0.554 4.897 4.340 0.005 0.000 0.265 238 L C -0.310 176.549 176.870 -0.019 0.000 1.012 238 L CA -1.037 53.699 54.840 -0.174 0.000 0.820 238 L CB 1.717 43.729 42.059 -0.078 0.000 1.334 238 L HN 0.195 nan 8.230 nan 0.000 0.427 239 F N 0.079 120.023 119.950 -0.010 0.000 2.469 239 F HA 0.333 4.862 4.527 0.004 0.000 0.332 239 F C 0.294 176.094 175.800 0.000 0.000 1.103 239 F CA -0.801 57.195 58.000 -0.006 0.000 0.979 239 F CB 1.920 40.908 39.000 -0.021 0.000 1.137 239 F HN 0.455 nan 8.300 nan 0.000 0.463 240 E N 2.541 122.866 120.200 0.209 0.000 2.026 240 E HA 0.139 4.492 4.350 0.005 0.000 0.253 240 E C -0.377 176.265 176.600 0.070 0.000 1.056 240 E CA -0.489 55.981 56.400 0.118 0.000 0.927 240 E CB 0.886 30.651 29.700 0.109 0.000 1.172 240 E HN 0.577 nan 8.360 nan 0.000 0.445 241 S N 1.393 117.135 115.700 0.071 0.000 2.686 241 S HA 0.183 4.656 4.470 0.005 0.000 0.270 241 S C 0.990 175.598 174.600 0.014 0.000 1.194 241 S CA -0.684 57.530 58.200 0.023 0.000 0.990 241 S CB 1.121 64.343 63.200 0.037 0.000 1.029 241 S HN 0.410 nan 8.310 nan 0.000 0.560 242 E N -0.045 120.154 120.200 -0.001 0.000 2.418 242 E HA 0.009 4.362 4.350 0.005 0.000 0.197 242 E C 1.528 178.131 176.600 0.006 0.000 1.026 242 E CA 0.357 56.758 56.400 0.001 0.000 0.862 242 E CB -0.031 29.666 29.700 -0.004 0.000 0.799 242 E HN 0.489 nan 8.360 nan 0.000 0.518 243 R N 0.086 120.592 120.500 0.010 0.000 2.362 243 R HA 0.174 4.517 4.340 0.005 0.000 0.227 243 R C 0.773 177.083 176.300 0.016 0.000 0.905 243 R CA 0.459 56.565 56.100 0.011 0.000 1.067 243 R CB 1.151 31.457 30.300 0.010 0.000 1.078 243 R HN 0.112 nan 8.270 nan 0.000 0.516 244 G N 1.021 109.835 108.800 0.024 0.000 2.384 244 G HA2 -0.173 3.789 3.960 0.005 0.000 0.204 244 G HA3 -0.173 3.789 3.960 0.005 0.000 0.204 244 G C -0.942 173.983 174.900 0.042 0.000 1.237 244 G CA -1.030 44.087 45.100 0.028 0.000 1.060 244 G HN 0.031 nan 8.290 nan 0.000 0.514 245 L N 0.638 121.882 121.223 0.035 0.000 2.380 245 L HA 0.618 4.961 4.340 0.005 0.000 0.273 245 L C 0.278 177.167 176.870 0.032 0.000 1.138 245 L CA -0.190 54.673 54.840 0.038 0.000 0.832 245 L CB 0.580 42.650 42.059 0.018 0.000 1.124 245 L HN 0.435 nan 8.230 nan 0.000 0.454 246 L N 3.615 124.864 121.223 0.043 0.000 2.408 246 L HA 0.495 4.837 4.340 0.005 0.000 0.268 246 L C -0.542 176.281 176.870 -0.078 0.000 0.986 246 L CA -0.935 53.915 54.840 0.017 0.000 0.820 246 L CB 2.426 44.539 42.059 0.091 0.000 1.303 246 L HN 0.205 nan 8.230 nan 0.000 0.411 247 V N 1.954 121.809 119.914 -0.099 0.000 2.530 247 V HA 0.097 4.220 4.120 0.005 0.000 0.282 247 V C 0.509 176.455 176.094 -0.246 0.000 1.048 247 V CA 0.017 62.220 62.300 -0.162 0.000 0.997 247 V CB 1.262 33.022 31.823 -0.106 0.000 0.987 247 V HN 0.867 nan 8.190 nan 0.000 0.477 248 N N 3.314 121.775 118.700 -0.398 0.000 2.591 248 N HA 0.079 4.822 4.740 0.005 0.000 0.200 248 N C 0.262 175.637 175.510 -0.226 0.000 1.040 248 N CA 0.679 53.445 53.050 -0.473 0.000 0.911 248 N CB 0.706 38.573 38.487 -1.034 0.000 1.259 248 N HN 0.728 nan 8.380 nan 0.000 0.438 249 E N -0.552 119.523 120.200 -0.208 0.000 2.433 249 E HA 0.396 4.748 4.350 0.005 0.000 0.278 249 E C -1.400 175.126 176.600 -0.123 0.000 0.976 249 E CA -0.776 55.546 56.400 -0.131 0.000 0.793 249 E CB 2.649 32.278 29.700 -0.118 0.000 1.311 249 E HN -0.121 nan 8.360 nan 0.000 0.460 250 V N 2.280 122.139 119.914 -0.092 0.000 2.447 250 V HA 0.291 4.414 4.120 0.005 0.000 0.292 250 V C -0.645 175.408 176.094 -0.067 0.000 1.021 250 V CA -1.029 61.222 62.300 -0.081 0.000 0.850 250 V CB 1.513 33.302 31.823 -0.056 0.000 1.005 250 V HN 0.463 nan 8.190 nan 0.000 0.426 251 N N 3.641 122.285 118.700 -0.094 0.000 2.455 251 N HA 0.260 5.002 4.740 0.005 0.000 0.280 251 N C 0.968 176.428 175.510 -0.084 0.000 1.055 251 N CA -0.450 52.523 53.050 -0.128 0.000 0.961 251 N CB 1.286 39.679 38.487 -0.157 0.000 1.121 251 N HN 0.908 nan 8.380 nan 0.000 0.476 252 H N -0.459 118.610 119.070 -0.002 0.000 2.548 252 H HA 0.104 4.662 4.556 0.004 0.000 0.268 252 H C -0.534 174.818 175.328 0.041 0.000 0.975 252 H CA 0.323 56.382 56.048 0.018 0.000 1.195 252 H CB 0.396 30.169 29.762 0.018 0.000 1.397 252 H HN 0.217 nan 8.280 nan 0.000 0.572 253 T N 3.971 118.442 114.554 -0.138 0.000 3.583 253 T HA 0.193 4.545 4.350 0.005 0.000 0.266 253 T C 0.339 175.030 174.700 -0.015 0.000 1.296 253 T CA -0.694 61.419 62.100 0.023 0.000 1.668 253 T CB 0.266 69.181 68.868 0.078 0.000 0.832 253 T HN 0.357 nan 8.240 nan 0.000 0.649 254 M N 0.508 120.142 119.600 0.056 0.000 2.240 254 M HA 0.273 4.756 4.480 0.005 0.000 0.346 254 M C -0.277 176.082 176.300 0.100 0.000 1.236 254 M CA 0.587 55.957 55.300 0.116 0.000 0.986 254 M CB 0.350 33.108 32.600 0.264 0.000 1.786 254 M HN 0.208 nan 8.290 nan 0.000 0.457 255 E N 3.348 123.571 120.200 0.039 0.000 2.242 255 E HA 0.477 4.830 4.350 0.005 0.000 0.275 255 E C -0.729 175.885 176.600 0.023 0.000 1.002 255 E CA -0.526 55.774 56.400 -0.166 0.000 0.841 255 E CB 1.009 30.640 29.700 -0.116 0.000 1.109 255 E HN 0.831 nan 8.360 nan 0.000 0.394 256 F N -0.176 119.807 119.950 0.055 0.000 3.051 256 F HA 0.212 4.743 4.527 0.006 0.000 0.341 256 F C 1.185 176.944 175.800 -0.067 0.000 1.227 256 F CA -0.770 57.215 58.000 -0.025 0.000 1.030 256 F CB -0.440 38.448 39.000 -0.187 0.000 1.381 256 F HN 0.288 nan 8.300 nan 0.000 0.507 257 K N 0.904 121.309 120.400 0.009 0.000 2.089 257 K HA -0.209 4.113 4.320 0.005 0.000 0.210 257 K C 0.876 177.531 176.600 0.092 0.000 1.048 257 K CA 2.297 58.625 56.287 0.068 0.000 0.926 257 K CB -0.539 31.944 32.500 -0.030 0.000 0.714 257 K HN 0.284 nan 8.250 nan 0.000 0.448 258 N N 0.695 119.441 118.700 0.078 0.000 2.333 258 N HA -0.018 4.725 4.740 0.005 0.000 0.178 258 N C 1.720 177.286 175.510 0.093 0.000 1.018 258 N CA 1.115 54.216 53.050 0.086 0.000 0.882 258 N CB -0.034 38.497 38.487 0.073 0.000 0.984 258 N HN 0.236 nan 8.380 nan 0.000 0.434 259 S N 0.806 116.554 115.700 0.081 0.000 2.419 259 S HA -0.042 4.431 4.470 0.005 0.000 0.233 259 S C 2.271 176.830 174.600 -0.068 0.000 1.016 259 S CA 0.491 58.699 58.200 0.014 0.000 0.974 259 S CB -0.175 62.974 63.200 -0.084 0.000 0.786 259 S HN 0.086 nan 8.310 nan 0.000 0.492 260 V N 1.363 121.241 119.914 -0.060 0.000 2.295 260 V HA -0.199 3.924 4.120 0.005 0.000 0.246 260 V C 2.358 178.395 176.094 -0.095 0.000 1.049 260 V CA 1.736 63.963 62.300 -0.122 0.000 1.024 260 V CB -0.678 31.078 31.823 -0.112 0.000 0.648 260 V HN 0.537 nan 8.190 nan 0.000 0.447 261 H N 0.269 119.321 119.070 -0.030 0.000 2.363 261 H HA -0.076 4.482 4.556 0.004 0.000 0.301 261 H C 2.526 177.848 175.328 -0.010 0.000 1.074 261 H CA 1.985 58.023 56.048 -0.017 0.000 1.354 261 H CB -0.249 29.510 29.762 -0.004 0.000 1.397 261 H HN 0.399 nan 8.280 nan 0.000 0.516 262 T N -0.314 114.325 114.554 0.140 0.000 2.665 262 T HA -0.165 4.188 4.350 0.005 0.000 0.268 262 T C 2.058 176.795 174.700 0.061 0.000 1.035 262 T CA 2.423 64.581 62.100 0.095 0.000 1.151 262 T CB -0.385 68.537 68.868 0.090 0.000 0.862 262 T HN 0.606 nan 8.240 nan 0.000 0.438 263 T N -1.704 112.862 114.554 0.019 0.000 3.037 263 T HA 0.386 4.739 4.350 0.005 0.000 0.252 263 T C 1.810 176.491 174.700 -0.030 0.000 1.073 263 T CA 0.894 62.989 62.100 -0.007 0.000 1.091 263 T CB -0.098 68.746 68.868 -0.039 0.000 0.935 263 T HN 0.566 nan 8.240 nan 0.000 0.488 264 G N 0.847 109.615 108.800 -0.054 0.000 2.153 264 G HA2 -0.191 3.771 3.960 0.005 0.000 0.252 264 G HA3 -0.191 3.771 3.960 0.005 0.000 0.252 264 G C -0.014 174.823 174.900 -0.105 0.000 0.994 264 G CA 0.123 45.175 45.100 -0.081 0.000 0.698 264 G HN 0.756 nan 8.290 nan 0.000 0.521 265 V N 0.177 120.013 119.914 -0.130 0.000 2.547 265 V HA 0.499 4.622 4.120 0.005 0.000 0.299 265 V C 0.369 176.346 176.094 -0.195 0.000 1.040 265 V CA -0.260 61.953 62.300 -0.145 0.000 0.913 265 V CB 1.920 33.658 31.823 -0.142 0.000 0.992 265 V HN 0.292 nan 8.190 nan 0.000 0.449 266 D N 3.120 123.414 120.400 -0.177 0.000 2.608 266 D HA 0.208 4.850 4.640 0.005 0.000 0.224 266 D C 1.134 177.275 176.300 -0.264 0.000 1.123 266 D CA 0.153 54.031 54.000 -0.202 0.000 1.030 266 D CB -0.091 40.621 40.800 -0.148 0.000 1.093 266 D HN 0.476 nan 8.370 nan 0.000 0.497 267 I N 2.341 122.679 120.570 -0.386 0.000 2.151 267 I HA -0.207 3.966 4.170 0.005 0.000 0.243 267 I C -0.600 175.171 176.117 -0.576 0.000 1.080 267 I CA 0.927 61.909 61.300 -0.530 0.000 1.339 267 I CB -1.081 36.438 38.000 -0.802 0.000 1.039 267 I HN 0.326 nan 8.210 nan 0.000 0.409 268 P HA -0.133 nan 4.420 nan 0.000 0.215 268 P C 1.639 178.801 177.300 -0.228 0.000 1.157 268 P CA 1.803 64.621 63.100 -0.470 0.000 0.868 268 P CB -0.244 31.259 31.700 -0.329 0.000 0.788 269 G N 0.022 108.708 108.800 -0.190 0.000 2.422 269 G HA2 -0.231 3.732 3.960 0.005 0.000 0.218 269 G HA3 -0.231 3.732 3.960 0.005 0.000 0.218 269 G C 1.489 176.344 174.900 -0.075 0.000 1.146 269 G CA 0.592 45.624 45.100 -0.114 0.000 0.769 269 G HN 0.206 nan 8.290 nan 0.000 0.547 270 E N 0.395 120.535 120.200 -0.100 0.000 2.106 270 E HA -0.034 4.319 4.350 0.005 0.000 0.192 270 E C 2.580 179.187 176.600 0.012 0.000 0.984 270 E CA 0.409 56.781 56.400 -0.046 0.000 0.806 270 E CB -0.122 29.528 29.700 -0.083 0.000 0.750 270 E HN 0.525 nan 8.360 nan 0.000 0.458 271 I N 0.788 121.341 120.570 -0.028 0.000 2.202 271 I HA -0.249 3.924 4.170 0.005 0.000 0.242 271 I C 2.433 178.623 176.117 0.122 0.000 1.091 271 I CA 0.783 62.116 61.300 0.055 0.000 1.368 271 I CB -0.247 37.759 38.000 0.010 0.000 1.058 271 I HN 0.038 nan 8.210 nan 0.000 0.410 272 L N 0.500 121.757 121.223 0.056 0.000 2.046 272 L HA -0.216 4.127 4.340 0.005 0.000 0.208 272 L C 2.543 179.491 176.870 0.130 0.000 1.077 272 L CA 1.541 56.420 54.840 0.066 0.000 0.747 272 L CB -0.590 41.455 42.059 -0.023 0.000 0.896 272 L HN 0.177 nan 8.230 nan 0.000 0.432 273 K N -0.897 119.575 120.400 0.121 0.000 2.057 273 K HA -0.220 4.103 4.320 0.005 0.000 0.206 273 K C 2.159 178.888 176.600 0.215 0.000 1.050 273 K CA 1.539 57.931 56.287 0.174 0.000 0.935 273 K CB -0.407 32.165 32.500 0.121 0.000 0.715 273 K HN 0.130 nan 8.250 nan 0.000 0.439 274 Y N 1.813 122.163 120.300 0.082 0.000 2.128 274 Y HA -0.288 4.264 4.550 0.004 0.000 0.284 274 Y C 2.249 178.202 175.900 0.089 0.000 1.154 274 Y CA 1.460 59.601 58.100 0.068 0.000 1.149 274 Y CB -0.561 37.926 38.460 0.045 0.000 0.976 274 Y HN 0.054 nan 8.280 nan 0.000 0.505 275 A N 0.764 123.622 122.820 0.064 0.000 1.877 275 A HA -0.260 4.063 4.320 0.005 0.000 0.216 275 A C 2.359 179.970 177.584 0.046 0.000 1.186 275 A CA 1.559 53.597 52.037 0.003 0.000 0.620 275 A CB -1.876 17.212 19.000 0.145 0.000 0.822 275 A HN 0.866 nan 8.150 nan 0.000 0.443 276 W N 1.729 122.997 121.300 -0.053 0.000 2.350 276 W HA -0.220 4.442 4.660 0.004 0.000 0.289 276 W C 2.210 178.689 176.519 -0.067 0.000 1.215 276 W CA 1.929 59.252 57.345 -0.037 0.000 1.236 276 W CB -0.062 29.394 29.460 -0.006 0.000 1.130 276 W HN 0.534 nan 8.180 nan 0.000 0.541 277 S N 0.252 115.889 115.700 -0.104 0.000 2.515 277 S HA -0.112 4.361 4.470 0.005 0.000 0.231 277 S C 1.527 175.959 174.600 -0.280 0.000 0.987 277 S CA 0.778 58.847 58.200 -0.218 0.000 0.936 277 S CB -0.684 62.448 63.200 -0.114 0.000 0.766 277 S HN 0.353 nan 8.310 nan 0.000 0.528 278 L N 1.203 122.250 121.223 -0.293 0.000 2.607 278 L HA 0.420 4.762 4.340 0.005 0.000 0.228 278 L C 1.269 177.999 176.870 -0.233 0.000 1.123 278 L CA -0.175 54.511 54.840 -0.256 0.000 0.890 278 L CB -0.500 41.401 42.059 -0.264 0.000 1.103 278 L HN 0.326 nan 8.230 nan 0.000 0.468 279 A N 0.331 122.956 122.820 -0.325 0.000 2.603 279 A HA 0.205 4.528 4.320 0.005 0.000 0.235 279 A C 0.481 177.919 177.584 -0.243 0.000 1.035 279 A CA 1.024 52.855 52.037 -0.344 0.000 0.755 279 A CB 0.175 18.755 19.000 -0.700 0.000 0.954 279 A HN 0.283 nan 8.150 nan 0.000 0.511 280 S N 0.000 115.602 115.700 -0.164 0.000 2.498 280 S HA 0.000 4.473 4.470 0.005 0.000 0.327 280 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 280 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517