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 3khp_1_A DATA FIRST_RESID -2 DATA SEQUENCE PGSMAIDPNS IGAVTEPMLF EWTDRDTLLY AIGVGAGTGD LAFTTENSHG DATA SEQUENCE IDQQVLPTYA VICCPAFGAA AKVGTFNPAA LLHGSQGIRL HAPLPAAGKL DATA SEQUENCE SVVTEVADIQ DKGEGKNAIV VLRGRGCDPE SGSLVAETLT TLVLRGQGGF DATA SEQUENCE GGARGERPAA PEFPDRHPDA RIDMPTREDQ ALIYRLSGDR NPLHSDPWFA DATA SEQUENCE TQLAGFPKPI LHGLCTYGVA GRALVAELGG GVAANITSIA ARFTKPVFPG DATA SEQUENCE ETLSTVIWRT EPGRAVFRTE VAGXXXXEAR VVLDDGAVEY VA 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.308 177.300 0.014 0.000 1.155 -2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 -2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 -1 G N 0.198 109.006 108.800 0.014 0.000 3.314 -1 G HA2 0.336 4.296 3.960 -0.001 0.000 0.238 -1 G HA3 0.336 4.296 3.960 -0.001 0.000 0.238 -1 G C 0.147 175.059 174.900 0.019 0.000 1.184 -1 G CA 0.149 45.257 45.100 0.013 0.000 0.806 -1 G HN 0.298 nan 8.290 nan 0.000 0.536 0 S N 0.251 115.966 115.700 0.026 0.000 2.541 0 S HA 0.495 4.964 4.470 -0.001 0.000 0.283 0 S C -0.112 174.510 174.600 0.036 0.000 1.196 0 S CA -0.474 57.748 58.200 0.036 0.000 1.062 0 S CB 1.745 64.973 63.200 0.047 0.000 1.009 0 S HN 0.316 nan 8.310 nan 0.000 0.502 1 M N 3.208 122.829 119.600 0.035 0.000 2.180 1 M HA 0.452 4.932 4.480 -0.001 0.000 0.358 1 M C -0.124 176.191 176.300 0.025 0.000 1.233 1 M CA -0.541 54.781 55.300 0.036 0.000 1.114 1 M CB 0.557 33.175 32.600 0.030 0.000 1.594 1 M HN 0.707 nan 8.290 nan 0.000 0.467 2 A N 7.098 129.938 122.820 0.034 0.000 2.404 2 A HA 0.554 4.874 4.320 -0.001 0.000 0.273 2 A C -0.684 176.899 177.584 -0.002 0.000 1.144 2 A CA -0.227 51.819 52.037 0.016 0.000 0.806 2 A CB -0.341 18.668 19.000 0.015 0.000 1.080 2 A HN 0.887 nan 8.150 nan 0.000 0.509 3 I N 2.637 123.150 120.570 -0.096 0.000 2.500 3 I HA 0.165 4.334 4.170 -0.001 0.000 0.286 3 I C -0.913 175.104 176.117 -0.165 0.000 1.063 3 I CA -0.703 60.459 61.300 -0.230 0.000 1.062 3 I CB 2.014 39.541 38.000 -0.789 0.000 1.223 3 I HN 0.548 nan 8.210 nan 0.000 0.435 4 D N 9.292 129.663 120.400 -0.048 0.000 2.344 4 D HA 0.176 4.815 4.640 -0.001 0.000 0.253 4 D C -1.639 174.704 176.300 0.071 0.000 1.255 4 D CA -1.953 52.062 54.000 0.025 0.000 0.894 4 D CB 1.474 42.289 40.800 0.024 0.000 1.067 4 D HN 0.219 nan 8.370 nan 0.000 0.492 5 P HA 0.028 nan 4.420 nan 0.000 0.241 5 P C 0.388 177.769 177.300 0.135 0.000 1.191 5 P CA 0.289 63.529 63.100 0.234 0.000 0.771 5 P CB 0.405 32.297 31.700 0.320 0.000 0.929 6 N N -0.739 118.018 118.700 0.094 0.000 2.322 6 N HA -0.002 4.738 4.740 -0.001 0.000 0.194 6 N C 1.165 176.707 175.510 0.054 0.000 1.126 6 N CA 0.479 53.568 53.050 0.066 0.000 0.845 6 N CB -0.196 38.322 38.487 0.052 0.000 0.976 6 N HN 0.204 nan 8.380 nan 0.000 0.475 7 S N -0.706 115.029 115.700 0.058 0.000 2.535 7 S HA 0.226 4.695 4.470 -0.001 0.000 0.214 7 S C 0.740 175.369 174.600 0.050 0.000 0.980 7 S CA -0.411 57.817 58.200 0.046 0.000 0.907 7 S CB -0.042 63.182 63.200 0.040 0.000 0.790 7 S HN 0.093 nan 8.310 nan 0.000 0.510 8 I N 2.800 123.405 120.570 0.059 0.000 2.821 8 I HA 0.231 4.401 4.170 -0.001 0.000 0.294 8 I C 1.585 177.728 176.117 0.044 0.000 1.210 8 I CA 1.395 62.729 61.300 0.056 0.000 1.430 8 I CB 0.004 38.040 38.000 0.060 0.000 1.356 8 I HN 0.555 nan 8.210 nan 0.000 0.563 9 G N 4.171 112.995 108.800 0.041 0.000 2.234 9 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.235 9 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.235 9 G C 0.452 175.370 174.900 0.030 0.000 0.997 9 G CA -0.111 45.009 45.100 0.033 0.000 0.623 9 G HN 0.991 nan 8.290 nan 0.000 0.514 10 A N -0.097 122.742 122.820 0.031 0.000 2.483 10 A HA 0.677 4.996 4.320 -0.001 0.000 0.238 10 A C 0.709 178.308 177.584 0.025 0.000 1.070 10 A CA 0.931 52.984 52.037 0.025 0.000 0.770 10 A CB 0.531 19.545 19.000 0.023 0.000 1.008 10 A HN 2.047 nan 8.150 nan 0.000 0.497 11 V N -0.396 119.530 119.914 0.021 0.000 3.049 11 V HA 0.862 4.981 4.120 -0.001 0.000 0.309 11 V C -0.098 176.006 176.094 0.018 0.000 1.148 11 V CA -0.134 62.178 62.300 0.021 0.000 0.990 11 V CB 1.365 33.200 31.823 0.020 0.000 1.039 11 V HN 1.307 nan 8.190 nan 0.000 0.430 12 T N -0.076 114.490 114.554 0.020 0.000 2.927 12 T HA 0.594 4.944 4.350 -0.001 0.000 0.281 12 T C -0.106 174.606 174.700 0.020 0.000 0.998 12 T CA -0.604 61.508 62.100 0.019 0.000 1.019 12 T CB 1.399 70.281 68.868 0.023 0.000 1.061 12 T HN 0.854 nan 8.240 nan 0.000 0.518 13 E N 1.523 121.735 120.200 0.020 0.000 2.392 13 E HA 0.253 4.603 4.350 -0.001 0.000 0.259 13 E C -2.304 174.312 176.600 0.027 0.000 1.108 13 E CA -1.928 54.485 56.400 0.021 0.000 0.916 13 E CB -0.034 29.677 29.700 0.019 0.000 0.989 13 E HN 0.471 nan 8.360 nan 0.000 0.432 14 P HA -0.015 nan 4.420 nan 0.000 0.262 14 P C -0.398 176.928 177.300 0.043 0.000 1.182 14 P CA 0.731 63.853 63.100 0.035 0.000 0.761 14 P CB 0.326 32.045 31.700 0.032 0.000 0.795 15 M N 3.786 123.420 119.600 0.057 0.000 2.253 15 M HA 0.305 4.784 4.480 -0.001 0.000 0.314 15 M C -1.155 175.206 176.300 0.103 0.000 1.019 15 M CA -1.260 54.084 55.300 0.073 0.000 0.932 15 M CB 1.187 33.833 32.600 0.078 0.000 1.606 15 M HN 0.074 nan 8.290 nan 0.000 0.430 16 L N 5.292 126.574 121.223 0.099 0.000 2.369 16 L HA 0.309 4.649 4.340 -0.001 0.000 0.279 16 L C -1.326 175.658 176.870 0.191 0.000 1.108 16 L CA 0.629 55.537 54.840 0.113 0.000 0.852 16 L CB 0.234 42.325 42.059 0.055 0.000 1.169 16 L HN 0.554 nan 8.230 nan 0.000 0.452 17 F N 4.685 124.702 119.950 0.111 0.000 2.411 17 F HA 0.471 4.998 4.527 -0.000 0.000 0.352 17 F C 0.030 175.990 175.800 0.266 0.000 1.123 17 F CA -0.387 57.718 58.000 0.175 0.000 1.044 17 F CB 0.895 39.998 39.000 0.172 0.000 1.135 17 F HN 0.501 nan 8.300 nan 0.000 0.461 18 E N 5.372 125.298 120.200 -0.456 0.000 2.256 18 E HA 0.432 4.781 4.350 -0.001 0.000 0.267 18 E C -1.722 174.628 176.600 -0.418 0.000 0.892 18 E CA -0.790 55.392 56.400 -0.363 0.000 0.775 18 E CB 2.460 31.992 29.700 -0.279 0.000 1.207 18 E HN 0.653 nan 8.360 nan 0.000 0.420 19 W N 0.399 121.524 121.300 -0.292 0.000 3.137 19 W HA 0.547 5.206 4.660 -0.000 0.000 0.324 19 W C -0.967 175.513 176.519 -0.064 0.000 1.253 19 W CA -0.792 56.460 57.345 -0.154 0.000 1.183 19 W CB 0.274 29.784 29.460 0.083 0.000 1.424 19 W HN 0.453 nan 8.180 nan 0.000 0.566 20 T N -1.728 112.900 114.554 0.124 0.000 2.919 20 T HA 0.318 4.668 4.350 -0.001 0.000 0.282 20 T C 0.624 175.419 174.700 0.158 0.000 1.020 20 T CA 0.186 62.309 62.100 0.038 0.000 0.994 20 T CB 1.325 70.198 68.868 0.008 0.000 1.180 20 T HN 0.616 nan 8.240 nan 0.000 0.566 21 D N -0.331 120.118 120.400 0.083 0.000 2.218 21 D HA -0.161 4.479 4.640 -0.001 0.000 0.204 21 D C 1.855 178.200 176.300 0.075 0.000 0.976 21 D CA 0.779 54.831 54.000 0.086 0.000 0.853 21 D CB -0.390 40.438 40.800 0.045 0.000 0.939 21 D HN 0.602 nan 8.370 nan 0.000 0.481 22 R N 0.631 121.172 120.500 0.069 0.000 2.105 22 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 22 R C 1.208 177.555 176.300 0.079 0.000 1.135 22 R CA 1.728 57.865 56.100 0.062 0.000 0.967 22 R CB -0.111 30.222 30.300 0.054 0.000 0.861 22 R HN 0.167 nan 8.270 nan 0.000 0.442 23 D N -0.564 119.906 120.400 0.117 0.000 2.117 23 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 23 D C 1.822 178.141 176.300 0.033 0.000 0.982 23 D CA 2.058 56.144 54.000 0.143 0.000 0.828 23 D CB -0.138 40.827 40.800 0.275 0.000 0.967 23 D HN 0.454 nan 8.370 nan 0.000 0.464 24 T N -0.532 113.969 114.554 -0.088 0.000 2.978 24 T HA 0.034 4.384 4.350 -0.001 0.000 0.262 24 T C 2.430 177.108 174.700 -0.037 0.000 1.063 24 T CA 0.190 62.101 62.100 -0.315 0.000 1.140 24 T CB -0.443 68.206 68.868 -0.365 0.000 0.886 24 T HN 0.053 nan 8.240 nan 0.000 0.470 25 L N 0.148 121.386 121.223 0.024 0.000 1.994 25 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 25 L C 2.591 179.501 176.870 0.066 0.000 1.071 25 L CA 0.927 55.801 54.840 0.057 0.000 0.745 25 L CB -0.689 41.398 42.059 0.048 0.000 0.892 25 L HN 0.206 nan 8.230 nan 0.000 0.431 26 L N -0.944 120.319 121.223 0.067 0.000 2.079 26 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 26 L C 2.416 179.327 176.870 0.068 0.000 1.081 26 L CA 1.777 56.654 54.840 0.061 0.000 0.752 26 L CB -0.764 41.333 42.059 0.063 0.000 0.896 26 L HN 0.232 nan 8.230 nan 0.000 0.433 27 Y N -0.028 120.272 120.300 0.000 0.000 2.133 27 Y HA -0.161 4.388 4.550 -0.001 0.000 0.287 27 Y C 2.413 178.346 175.900 0.053 0.000 1.134 27 Y CA 1.896 60.017 58.100 0.036 0.000 1.133 27 Y CB -0.640 37.886 38.460 0.111 0.000 0.987 27 Y HN 0.207 nan 8.280 nan 0.000 0.502 28 A N 0.810 123.672 122.820 0.071 0.000 1.884 28 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 28 A C 2.280 179.821 177.584 -0.073 0.000 1.197 28 A CA 2.477 54.506 52.037 -0.013 0.000 0.637 28 A CB -1.348 17.721 19.000 0.114 0.000 0.827 28 A HN 0.608 nan 8.150 nan 0.000 0.450 29 I N -0.345 120.213 120.570 -0.021 0.000 2.286 29 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 29 I C 2.675 178.767 176.117 -0.042 0.000 1.115 29 I CA 0.960 62.249 61.300 -0.018 0.000 1.392 29 I CB -0.605 37.400 38.000 0.007 0.000 1.065 29 I HN 0.407 nan 8.210 nan 0.000 0.418 30 G N 0.822 109.586 108.800 -0.060 0.000 2.469 30 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 30 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 30 G C 1.443 176.333 174.900 -0.017 0.000 1.150 30 G CA 1.369 46.465 45.100 -0.007 0.000 0.763 30 G HN 0.425 nan 8.290 nan 0.000 0.561 31 V N -2.743 117.054 119.914 -0.195 0.000 3.249 31 V HA 0.654 4.773 4.120 -0.001 0.000 0.338 31 V C 1.421 177.419 176.094 -0.160 0.000 1.363 31 V CA 0.320 62.482 62.300 -0.231 0.000 1.205 31 V CB -0.479 31.128 31.823 -0.360 0.000 1.164 31 V HN 1.162 nan 8.190 nan 0.000 0.458 32 G N -0.338 108.398 108.800 -0.106 0.000 2.176 32 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.232 32 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.232 32 G C 0.427 175.295 174.900 -0.052 0.000 0.986 32 G CA 0.067 45.126 45.100 -0.068 0.000 0.643 32 G HN 1.685 nan 8.290 nan 0.000 0.522 33 A N 0.053 122.839 122.820 -0.055 0.000 2.477 33 A HA 0.738 5.058 4.320 -0.001 0.000 0.246 33 A C 1.127 178.722 177.584 0.019 0.000 1.078 33 A CA 1.566 53.597 52.037 -0.009 0.000 0.770 33 A CB 0.585 19.597 19.000 0.020 0.000 1.011 33 A HN 1.833 nan 8.150 nan 0.000 0.494 34 G N -0.415 108.405 108.800 0.033 0.000 3.195 34 G HA2 0.428 4.388 3.960 -0.001 0.000 0.217 34 G HA3 0.428 4.388 3.960 -0.001 0.000 0.217 34 G C 0.879 175.801 174.900 0.037 0.000 1.166 34 G CA 0.530 45.647 45.100 0.029 0.000 0.812 34 G HN 1.121 nan 8.290 nan 0.000 0.617 35 T N -1.875 112.694 114.554 0.025 0.000 3.025 35 T HA 0.090 4.439 4.350 -0.001 0.000 0.270 35 T C 2.018 176.733 174.700 0.024 0.000 1.126 35 T CA 1.668 63.781 62.100 0.023 0.000 1.105 35 T CB -0.132 68.746 68.868 0.016 0.000 0.884 35 T HN 0.728 nan 8.240 nan 0.000 0.522 36 G N 1.932 110.750 108.800 0.029 0.000 2.777 36 G HA2 0.137 4.097 3.960 -0.001 0.000 0.211 36 G HA3 0.137 4.097 3.960 -0.001 0.000 0.211 36 G C 0.116 175.043 174.900 0.044 0.000 1.149 36 G CA 0.309 45.426 45.100 0.029 0.000 0.785 36 G HN 0.717 nan 8.290 nan 0.000 0.536 37 D N -0.066 120.376 120.400 0.070 0.000 2.517 37 D HA 0.152 4.791 4.640 -0.001 0.000 0.263 37 D C 1.084 177.425 176.300 0.070 0.000 1.233 37 D CA -0.595 53.469 54.000 0.106 0.000 0.849 37 D CB -0.018 40.941 40.800 0.266 0.000 1.261 37 D HN 0.110 nan 8.370 nan 0.000 0.516 38 L N 0.630 121.852 121.223 -0.002 0.000 2.362 38 L HA 0.011 4.350 4.340 -0.001 0.000 0.219 38 L C 2.420 179.235 176.870 -0.092 0.000 1.134 38 L CA 1.064 55.890 54.840 -0.023 0.000 0.807 38 L CB -0.164 41.883 42.059 -0.021 0.000 0.927 38 L HN 0.413 nan 8.230 nan 0.000 0.447 39 A N -0.055 122.636 122.820 -0.216 0.000 2.019 39 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 39 A C 1.816 179.102 177.584 -0.495 0.000 1.164 39 A CA 1.527 53.317 52.037 -0.411 0.000 0.644 39 A CB -0.464 18.156 19.000 -0.633 0.000 0.805 39 A HN 0.372 nan 8.150 nan 0.000 0.449 40 F N -0.448 119.501 119.950 -0.002 0.000 2.656 40 F HA 0.074 4.600 4.527 -0.001 0.000 0.291 40 F C 2.314 178.116 175.800 0.003 0.000 1.122 40 F CA 1.335 59.337 58.000 0.002 0.000 1.427 40 F CB -0.197 38.805 39.000 0.003 0.000 1.125 40 F HN 0.245 nan 8.300 nan 0.000 0.583 41 T N -3.394 111.237 114.554 0.129 0.000 3.054 41 T HA 0.241 4.590 4.350 -0.001 0.000 0.255 41 T C 0.508 175.232 174.700 0.040 0.000 1.035 41 T CA 0.375 62.525 62.100 0.082 0.000 0.941 41 T CB -0.548 68.365 68.868 0.074 0.000 1.026 41 T HN 0.116 nan 8.240 nan 0.000 0.533 42 T N -0.764 113.799 114.554 0.017 0.000 2.900 42 T HA 0.539 4.889 4.350 -0.001 0.000 0.303 42 T C 0.163 174.857 174.700 -0.011 0.000 1.142 42 T CA -0.660 61.443 62.100 0.005 0.000 1.007 42 T CB 2.517 71.385 68.868 -0.000 0.000 1.156 42 T HN 0.051 nan 8.240 nan 0.000 0.490 43 E N 1.320 121.518 120.200 -0.004 0.000 2.447 43 E HA 0.018 4.367 4.350 -0.001 0.000 0.204 43 E C 0.327 176.919 176.600 -0.013 0.000 0.977 43 E CA 0.295 56.690 56.400 -0.009 0.000 0.950 43 E CB -0.019 29.682 29.700 0.002 0.000 0.975 43 E HN 0.717 nan 8.360 nan 0.000 0.496 44 N N 0.510 119.207 118.700 -0.006 0.000 2.365 44 N HA 0.121 4.861 4.740 -0.001 0.000 0.257 44 N C -0.717 174.799 175.510 0.010 0.000 1.287 44 N CA -0.430 52.620 53.050 -0.000 0.000 0.882 44 N CB 0.338 38.828 38.487 0.006 0.000 1.250 44 N HN -0.182 nan 8.380 nan 0.000 0.507 45 S N 0.316 116.017 115.700 0.002 0.000 2.584 45 S HA 0.064 4.534 4.470 -0.001 0.000 0.273 45 S C -0.252 174.362 174.600 0.024 0.000 1.311 45 S CA -0.564 57.648 58.200 0.021 0.000 1.034 45 S CB 0.731 63.935 63.200 0.005 0.000 0.939 45 S HN 0.406 nan 8.310 nan 0.000 0.513 46 H N 1.093 120.151 119.070 -0.020 0.000 2.975 46 H HA 0.185 4.740 4.556 -0.001 0.000 0.303 46 H C 1.190 176.504 175.328 -0.023 0.000 1.023 46 H CA 1.300 57.337 56.048 -0.019 0.000 1.473 46 H CB -0.191 29.562 29.762 -0.015 0.000 1.498 46 H HN 1.011 nan 8.280 nan 0.000 0.549 47 G N 5.106 113.582 108.800 -0.541 0.000 2.176 47 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 47 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 47 G C -0.000 174.784 174.900 -0.193 0.000 1.024 47 G CA 0.381 45.240 45.100 -0.402 0.000 0.755 47 G HN 0.667 nan 8.290 nan 0.000 0.507 48 I N 0.592 121.075 120.570 -0.146 0.000 2.563 48 I HA 0.238 4.408 4.170 -0.001 0.000 0.285 48 I C -1.027 175.028 176.117 -0.103 0.000 1.123 48 I CA -0.998 60.232 61.300 -0.116 0.000 1.059 48 I CB 1.637 39.575 38.000 -0.102 0.000 1.229 48 I HN -0.120 nan 8.210 nan 0.000 0.442 49 D N 5.748 126.087 120.400 -0.101 0.000 2.350 49 D HA 0.073 4.713 4.640 -0.001 0.000 0.249 49 D C 0.042 176.280 176.300 -0.102 0.000 1.119 49 D CA -0.047 53.904 54.000 -0.082 0.000 0.886 49 D CB 1.517 42.278 40.800 -0.066 0.000 1.195 49 D HN 0.500 nan 8.370 nan 0.000 0.437 50 Q N 1.679 121.435 119.800 -0.075 0.000 2.286 50 Q HA -0.026 4.314 4.340 -0.001 0.000 0.290 50 Q C -0.514 175.440 176.000 -0.077 0.000 1.049 50 Q CA 0.366 56.122 55.803 -0.079 0.000 0.923 50 Q CB 0.562 29.287 28.738 -0.022 0.000 1.183 50 Q HN 0.336 nan 8.270 nan 0.000 0.383 51 Q N 1.764 121.477 119.800 -0.145 0.000 2.257 51 Q HA 0.534 4.874 4.340 -0.001 0.000 0.262 51 Q C -1.160 174.952 176.000 0.187 0.000 0.997 51 Q CA -0.875 54.908 55.803 -0.033 0.000 0.873 51 Q CB 2.248 30.886 28.738 -0.166 0.000 1.312 51 Q HN 0.422 nan 8.270 nan 0.000 0.450 52 V N 2.632 122.678 119.914 0.221 0.000 2.459 52 V HA 0.303 4.423 4.120 -0.001 0.000 0.295 52 V C -0.072 176.141 176.094 0.198 0.000 1.029 52 V CA -0.727 61.677 62.300 0.173 0.000 0.874 52 V CB 1.299 33.151 31.823 0.048 0.000 0.985 52 V HN 0.625 nan 8.190 nan 0.000 0.438 53 L N 7.512 128.820 121.223 0.143 0.000 2.485 53 L HA 0.178 4.517 4.340 -0.001 0.000 0.275 53 L C -0.951 175.955 176.870 0.060 0.000 1.207 53 L CA -0.999 53.862 54.840 0.035 0.000 0.855 53 L CB 0.709 42.776 42.059 0.013 0.000 1.114 53 L HN 0.483 nan 8.230 nan 0.000 0.485 54 P HA -0.104 nan 4.420 nan 0.000 0.225 54 P C 1.285 178.589 177.300 0.006 0.000 1.156 54 P CA 1.005 64.114 63.100 0.015 0.000 0.787 54 P CB -0.114 31.584 31.700 -0.005 0.000 0.802 55 T N -4.618 109.951 114.554 0.024 0.000 3.051 55 T HA -0.196 4.154 4.350 -0.001 0.000 0.269 55 T C 1.672 176.371 174.700 -0.003 0.000 1.127 55 T CA 0.343 62.496 62.100 0.090 0.000 1.107 55 T CB -1.413 67.547 68.868 0.152 0.000 0.898 55 T HN -0.048 nan 8.240 nan 0.000 0.517 56 Y N 2.166 122.255 120.300 -0.352 0.000 2.465 56 Y HA 0.110 4.659 4.550 -0.001 0.000 0.289 56 Y C 2.460 178.059 175.900 -0.502 0.000 1.150 56 Y CA -0.009 57.619 58.100 -0.786 0.000 1.293 56 Y CB -0.812 37.193 38.460 -0.760 0.000 0.977 56 Y HN 0.372 nan 8.280 nan 0.000 0.556 57 A N -0.308 122.320 122.820 -0.321 0.000 2.024 57 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 57 A C 2.293 179.639 177.584 -0.396 0.000 1.164 57 A CA 2.039 53.887 52.037 -0.315 0.000 0.643 57 A CB -1.505 17.415 19.000 -0.134 0.000 0.806 57 A HN 0.531 nan 8.150 nan 0.000 0.451 58 V N -2.792 116.917 119.914 -0.340 0.000 2.913 58 V HA -0.102 4.018 4.120 -0.001 0.000 0.260 58 V C 1.821 177.616 176.094 -0.498 0.000 1.098 58 V CA 1.534 63.627 62.300 -0.345 0.000 1.121 58 V CB -0.688 31.043 31.823 -0.155 0.000 0.714 58 V HN 0.422 nan 8.190 nan 0.000 0.487 59 I N 1.246 121.367 120.570 -0.749 0.000 2.810 59 I HA 0.021 4.191 4.170 -0.001 0.000 0.262 59 I C 2.545 177.903 176.117 -1.264 0.000 1.131 59 I CA 1.602 62.359 61.300 -0.906 0.000 1.453 59 I CB -0.956 36.417 38.000 -1.046 0.000 1.161 59 I HN 0.649 nan 8.210 nan 0.000 0.444 60 C N -1.299 117.218 119.300 -1.306 0.000 2.696 60 C HA 0.259 4.718 4.460 -0.001 0.000 0.264 60 C C 1.503 176.215 174.990 -0.463 0.000 1.288 60 C CA -0.677 57.749 59.018 -0.986 0.000 1.717 60 C CB -1.491 25.866 27.740 -0.639 0.000 1.893 60 C HN 0.618 nan 8.230 nan 0.000 0.577 61 C N 2.647 121.675 119.300 -0.454 0.000 3.246 61 C HA 0.431 4.891 4.460 -0.001 0.000 0.204 61 C C -2.646 172.168 174.990 -0.292 0.000 1.879 61 C CA -1.473 57.394 59.018 -0.251 0.000 1.318 61 C CB -0.507 27.143 27.740 -0.149 0.000 2.288 61 C HN 0.525 nan 8.230 nan 0.000 0.530 62 P HA 0.213 nan 4.420 nan 0.000 0.276 62 P C 0.383 177.483 177.300 -0.332 0.000 1.235 62 P CA 0.598 63.412 63.100 -0.477 0.000 0.772 62 P CB 1.219 32.636 31.700 -0.471 0.000 0.871 63 A N 2.947 125.543 122.820 -0.372 0.000 2.235 63 A HA -0.043 4.277 4.320 -0.001 0.000 0.208 63 A C 1.380 178.969 177.584 0.009 0.000 1.172 63 A CA 0.478 52.426 52.037 -0.149 0.000 0.786 63 A CB -1.240 17.698 19.000 -0.103 0.000 0.804 63 A HN 0.361 nan 8.150 nan 0.000 0.479 64 F N 0.490 120.422 119.950 -0.029 0.000 2.134 64 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 64 F C 2.565 178.354 175.800 -0.019 0.000 1.097 64 F CA 0.710 58.700 58.000 -0.018 0.000 1.264 64 F CB -1.361 37.620 39.000 -0.031 0.000 1.001 64 F HN 0.314 nan 8.300 nan 0.000 0.479 65 G N -0.331 108.569 108.800 0.167 0.000 2.507 65 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.221 65 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.221 65 G C 1.857 176.786 174.900 0.048 0.000 1.119 65 G CA 1.034 46.182 45.100 0.080 0.000 0.751 65 G HN 0.489 nan 8.290 nan 0.000 0.574 66 A N 0.729 123.588 122.820 0.065 0.000 2.121 66 A HA 0.413 4.732 4.320 -0.001 0.000 0.218 66 A C 2.728 180.333 177.584 0.034 0.000 1.154 66 A CA 1.756 53.822 52.037 0.048 0.000 0.679 66 A CB -0.464 18.572 19.000 0.061 0.000 0.795 66 A HN 0.756 nan 8.150 nan 0.000 0.458 67 A N 0.148 122.988 122.820 0.034 0.000 1.933 67 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 67 A C 2.409 179.846 177.584 -0.246 0.000 1.175 67 A CA 1.820 53.821 52.037 -0.060 0.000 0.628 67 A CB -0.884 18.065 19.000 -0.085 0.000 0.814 67 A HN 1.077 nan 8.150 nan 0.000 0.444 68 A N -0.474 122.240 122.820 -0.178 0.000 2.076 68 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 68 A C 1.945 179.454 177.584 -0.126 0.000 1.160 68 A CA 1.632 53.562 52.037 -0.178 0.000 0.653 68 A CB -0.284 18.652 19.000 -0.106 0.000 0.801 68 A HN 0.366 nan 8.150 nan 0.000 0.455 69 K N -0.486 119.870 120.400 -0.075 0.000 2.288 69 K HA 0.037 4.357 4.320 -0.001 0.000 0.201 69 K C 1.685 178.267 176.600 -0.030 0.000 1.048 69 K CA 1.066 57.331 56.287 -0.036 0.000 0.956 69 K CB -0.219 32.279 32.500 -0.003 0.000 0.746 69 K HN 0.435 nan 8.250 nan 0.000 0.461 70 V N -0.853 119.033 119.914 -0.046 0.000 2.690 70 V HA 0.180 4.300 4.120 -0.001 0.000 0.240 70 V C 1.269 177.355 176.094 -0.013 0.000 1.078 70 V CA 1.226 63.539 62.300 0.022 0.000 1.102 70 V CB 0.482 32.410 31.823 0.175 0.000 0.800 70 V HN 0.396 nan 8.190 nan 0.000 0.479 71 G N -0.351 108.326 108.800 -0.205 0.000 2.500 71 G HA2 0.374 4.334 3.960 -0.001 0.000 0.299 71 G HA3 0.374 4.334 3.960 -0.001 0.000 0.299 71 G C 0.116 174.715 174.900 -0.502 0.000 1.242 71 G CA 0.617 45.574 45.100 -0.239 0.000 0.859 71 G HN 0.131 nan 8.290 nan 0.000 0.481 72 T N -1.128 113.204 114.554 -0.371 0.000 3.085 72 T HA 0.410 4.760 4.350 -0.001 0.000 0.264 72 T C 0.725 175.252 174.700 -0.289 0.000 1.019 72 T CA 0.007 61.918 62.100 -0.316 0.000 0.910 72 T CB -0.547 68.239 68.868 -0.137 0.000 1.059 72 T HN 0.871 nan 8.240 nan 0.000 0.542 73 F N 1.361 121.281 119.950 -0.051 0.000 2.535 73 F HA 0.447 4.973 4.527 -0.001 0.000 0.332 73 F C 0.440 176.200 175.800 -0.067 0.000 1.208 73 F CA -1.902 56.067 58.000 -0.052 0.000 1.330 73 F CB -0.030 38.937 39.000 -0.055 0.000 1.167 73 F HN -0.107 nan 8.300 nan 0.000 0.597 74 N N 2.544 121.363 118.700 0.198 0.000 2.431 74 N HA 0.146 4.885 4.740 -0.001 0.000 0.265 74 N C -1.752 173.804 175.510 0.076 0.000 1.184 74 N CA -1.950 51.129 53.050 0.047 0.000 0.943 74 N CB 0.691 39.182 38.487 0.008 0.000 1.080 74 N HN 0.343 nan 8.380 nan 0.000 0.477 75 P HA 0.018 nan 4.420 nan 0.000 0.230 75 P C 0.225 177.260 177.300 -0.442 0.000 1.158 75 P CA 0.647 63.671 63.100 -0.128 0.000 0.769 75 P CB 0.291 31.860 31.700 -0.219 0.000 0.807 76 A N -0.650 121.818 122.820 -0.587 0.000 2.390 76 A HA 0.521 4.840 4.320 -0.001 0.000 0.232 76 A C 1.278 178.756 177.584 -0.176 0.000 1.233 76 A CA 0.066 51.763 52.037 -0.566 0.000 0.907 76 A CB -0.428 18.186 19.000 -0.643 0.000 0.967 76 A HN 0.148 nan 8.150 nan 0.000 0.512 77 A N 0.503 123.262 122.820 -0.102 0.000 2.797 77 A HA 0.508 4.828 4.320 -0.001 0.000 0.296 77 A C 0.754 178.304 177.584 -0.058 0.000 1.580 77 A CA -0.173 51.833 52.037 -0.051 0.000 1.277 77 A CB -0.698 18.299 19.000 -0.005 0.000 1.101 77 A HN 0.454 nan 8.150 nan 0.000 0.562 78 L N 1.920 123.058 121.223 -0.142 0.000 2.558 78 L HA 0.091 4.430 4.340 -0.001 0.000 0.225 78 L C 0.690 177.487 176.870 -0.122 0.000 1.128 78 L CA -0.278 54.438 54.840 -0.206 0.000 0.868 78 L CB -0.189 41.498 42.059 -0.621 0.000 1.006 78 L HN 0.607 nan 8.230 nan 0.000 0.454 79 L N 0.865 122.028 121.223 -0.100 0.000 2.540 79 L HA -0.089 4.251 4.340 -0.001 0.000 0.276 79 L C 1.029 177.872 176.870 -0.046 0.000 1.212 79 L CA 0.944 55.714 54.840 -0.117 0.000 0.893 79 L CB -0.493 41.482 42.059 -0.140 0.000 1.138 79 L HN 0.323 nan 8.230 nan 0.000 0.491 80 H N 0.524 119.667 119.070 0.121 0.000 4.158 80 H HA -0.180 4.375 4.556 -0.001 0.000 0.150 80 H C 0.835 176.226 175.328 0.104 0.000 0.823 80 H CA 0.958 57.061 56.048 0.092 0.000 1.252 80 H CB -1.679 28.112 29.762 0.049 0.000 0.889 80 H HN 0.736 nan 8.280 nan 0.000 0.437 81 G N -0.151 108.779 108.800 0.217 0.000 2.525 81 G HA2 0.516 4.476 3.960 -0.001 0.000 0.287 81 G HA3 0.516 4.476 3.960 -0.001 0.000 0.287 81 G C -0.247 174.824 174.900 0.284 0.000 1.350 81 G CA 0.396 45.616 45.100 0.201 0.000 1.039 81 G HN 0.214 nan 8.290 nan 0.000 0.513 82 S N -1.417 114.426 115.700 0.237 0.000 2.588 82 S HA 0.577 5.047 4.470 -0.001 0.000 0.275 82 S C -1.099 173.611 174.600 0.184 0.000 1.130 82 S CA -0.472 57.831 58.200 0.172 0.000 0.855 82 S CB 2.117 65.354 63.200 0.063 0.000 1.116 82 S HN 0.650 nan 8.310 nan 0.000 0.472 83 Q N 0.496 120.344 119.800 0.080 0.000 2.323 83 Q HA 0.692 5.032 4.340 -0.001 0.000 0.271 83 Q C -0.743 175.245 176.000 -0.019 0.000 1.048 83 Q CA -0.398 55.378 55.803 -0.046 0.000 0.792 83 Q CB 1.737 30.304 28.738 -0.284 0.000 1.280 83 Q HN 0.872 nan 8.270 nan 0.000 0.441 84 G N 3.126 111.949 108.800 0.038 0.000 2.524 84 G HA2 0.734 4.693 3.960 -0.001 0.000 0.310 84 G HA3 0.734 4.693 3.960 -0.001 0.000 0.310 84 G C -1.110 173.858 174.900 0.113 0.000 1.279 84 G CA -0.752 44.422 45.100 0.124 0.000 0.974 84 G HN 0.806 nan 8.290 nan 0.000 0.484 85 I N -1.470 119.193 120.570 0.154 0.000 2.828 85 I HA 0.904 5.073 4.170 -0.001 0.000 0.302 85 I C -0.984 175.160 176.117 0.044 0.000 1.101 85 I CA -1.461 59.891 61.300 0.087 0.000 1.031 85 I CB 2.787 40.852 38.000 0.108 0.000 1.231 85 I HN 0.549 nan 8.210 nan 0.000 0.427 86 R N 5.025 125.525 120.500 0.001 0.000 2.574 86 R HA 0.635 4.975 4.340 -0.001 0.000 0.288 86 R C -2.079 174.123 176.300 -0.163 0.000 1.004 86 R CA -0.657 55.396 56.100 -0.077 0.000 0.895 86 R CB 1.819 32.084 30.300 -0.059 0.000 1.191 86 R HN 0.659 nan 8.270 nan 0.000 0.444 87 L N 4.284 125.367 121.223 -0.234 0.000 2.334 87 L HA 0.415 4.755 4.340 -0.001 0.000 0.276 87 L C 0.517 177.139 176.870 -0.413 0.000 1.014 87 L CA -0.472 54.247 54.840 -0.201 0.000 0.815 87 L CB 1.711 43.734 42.059 -0.060 0.000 1.268 87 L HN 0.861 nan 8.230 nan 0.000 0.428 88 H N 0.863 119.959 119.070 0.043 0.000 3.046 88 H HA 0.496 5.051 4.556 -0.001 0.000 0.262 88 H C 0.087 175.442 175.328 0.044 0.000 1.044 88 H CA 0.254 56.326 56.048 0.040 0.000 1.209 88 H CB 2.009 31.793 29.762 0.036 0.000 1.507 88 H HN 0.628 nan 8.280 nan 0.000 0.507 89 A N 1.407 124.307 122.820 0.133 0.000 2.609 89 A HA 0.563 4.882 4.320 -0.001 0.000 0.291 89 A C -2.696 174.944 177.584 0.093 0.000 1.096 89 A CA -1.417 50.683 52.037 0.105 0.000 0.684 89 A CB 1.063 20.131 19.000 0.114 0.000 1.282 89 A HN -0.146 nan 8.150 nan 0.000 0.412 90 P HA 0.426 nan 4.420 nan 0.000 0.269 90 P C -0.917 176.464 177.300 0.135 0.000 1.209 90 P CA -0.030 63.129 63.100 0.098 0.000 0.776 90 P CB 0.290 32.041 31.700 0.085 0.000 0.876 91 L N 4.432 125.747 121.223 0.153 0.000 2.305 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.281 91 L C -1.748 175.277 176.870 0.258 0.000 1.085 91 L CA -1.865 53.117 54.840 0.236 0.000 0.813 91 L CB 0.617 42.791 42.059 0.192 0.000 1.157 91 L HN 0.285 nan 8.230 nan 0.000 0.436 92 P HA 0.129 nan 4.420 nan 0.000 0.277 92 P C 0.153 177.671 177.300 0.364 0.000 1.240 92 P CA -0.481 62.770 63.100 0.251 0.000 0.798 92 P CB 1.449 33.239 31.700 0.150 0.000 0.979 93 A N 2.370 125.316 122.820 0.210 0.000 1.948 93 A HA 0.092 4.411 4.320 -0.001 0.000 0.220 93 A C 1.206 178.969 177.584 0.297 0.000 1.177 93 A CA 1.857 54.015 52.037 0.202 0.000 0.636 93 A CB -0.983 18.069 19.000 0.086 0.000 0.815 93 A HN 0.772 nan 8.150 nan 0.000 0.449 94 A N -2.319 120.552 122.820 0.085 0.000 2.393 94 A HA 0.703 5.023 4.320 -0.001 0.000 0.306 94 A C 0.119 177.355 177.584 -0.580 0.000 1.050 94 A CA 0.129 52.008 52.037 -0.264 0.000 0.724 94 A CB 1.179 20.076 19.000 -0.173 0.000 1.248 94 A HN 1.677 nan 8.150 nan 0.000 0.424 95 G N 0.722 108.734 108.800 -1.313 0.000 2.348 95 G HA2 0.557 4.516 3.960 -0.001 0.000 0.296 95 G HA3 0.557 4.516 3.960 -0.001 0.000 0.296 95 G C -1.803 172.329 174.900 -1.281 0.000 1.258 95 G CA -0.771 43.663 45.100 -1.109 0.000 0.868 95 G HN 0.754 nan 8.290 nan 0.000 0.488 96 K N -0.554 119.405 120.400 -0.735 0.000 2.502 96 K HA 0.732 5.052 4.320 -0.001 0.000 0.257 96 K C -1.444 175.161 176.600 0.008 0.000 0.938 96 K CA -0.688 55.412 56.287 -0.312 0.000 0.819 96 K CB 2.866 35.260 32.500 -0.176 0.000 1.333 96 K HN 0.369 nan 8.250 nan 0.000 0.434 97 L N 0.696 122.062 121.223 0.238 0.000 2.409 97 L HA 0.408 4.748 4.340 -0.001 0.000 0.262 97 L C -0.538 176.439 176.870 0.179 0.000 0.992 97 L CA -0.968 54.017 54.840 0.242 0.000 0.817 97 L CB 2.341 44.606 42.059 0.343 0.000 1.350 97 L HN 0.607 nan 8.230 nan 0.000 0.411 98 S N 1.808 117.580 115.700 0.119 0.000 2.410 98 S HA 0.590 5.059 4.470 -0.001 0.000 0.304 98 S C -0.721 173.930 174.600 0.084 0.000 1.095 98 S CA -0.483 57.770 58.200 0.088 0.000 1.089 98 S CB 0.450 63.685 63.200 0.057 0.000 0.968 98 S HN 0.303 nan 8.310 nan 0.000 0.480 99 V N 6.185 126.149 119.914 0.083 0.000 2.417 99 V HA 0.570 4.689 4.120 -0.001 0.000 0.291 99 V C -0.318 175.800 176.094 0.041 0.000 1.024 99 V CA -0.651 61.684 62.300 0.058 0.000 0.861 99 V CB 1.717 33.572 31.823 0.052 0.000 0.985 99 V HN 0.708 nan 8.190 nan 0.000 0.436 100 V N 4.020 123.951 119.914 0.028 0.000 2.604 100 V HA 0.740 4.859 4.120 -0.001 0.000 0.305 100 V C 0.244 176.348 176.094 0.016 0.000 1.043 100 V CA -0.319 61.995 62.300 0.023 0.000 0.888 100 V CB 2.401 34.238 31.823 0.022 0.000 0.995 100 V HN 1.043 nan 8.190 nan 0.000 0.429 101 T N 0.972 115.537 114.554 0.018 0.000 2.926 101 T HA 0.855 5.205 4.350 -0.001 0.000 0.289 101 T C -0.874 173.842 174.700 0.025 0.000 1.054 101 T CA -0.700 61.410 62.100 0.018 0.000 1.015 101 T CB 2.609 71.489 68.868 0.021 0.000 1.167 101 T HN 0.779 nan 8.240 nan 0.000 0.526 102 E N 0.233 120.452 120.200 0.031 0.000 2.363 102 E HA 0.447 4.797 4.350 -0.001 0.000 0.281 102 E C -1.664 174.964 176.600 0.047 0.000 0.953 102 E CA -0.900 55.521 56.400 0.035 0.000 0.778 102 E CB 2.379 32.097 29.700 0.030 0.000 1.220 102 E HN 0.571 nan 8.360 nan 0.000 0.431 103 V N 3.908 123.852 119.914 0.050 0.000 2.397 103 V HA 0.161 4.281 4.120 -0.001 0.000 0.262 103 V C 1.090 177.217 176.094 0.055 0.000 1.047 103 V CA 0.831 63.169 62.300 0.063 0.000 1.003 103 V CB 0.216 32.078 31.823 0.065 0.000 1.037 103 V HN 0.818 nan 8.190 nan 0.000 0.480 104 A N 3.724 126.578 122.820 0.056 0.000 1.930 104 A HA 0.101 4.420 4.320 -0.001 0.000 0.215 104 A C 0.832 178.446 177.584 0.050 0.000 1.176 104 A CA 1.078 53.144 52.037 0.048 0.000 0.632 104 A CB 0.025 19.052 19.000 0.045 0.000 0.819 104 A HN 0.728 nan 8.150 nan 0.000 0.445 105 D N -2.322 118.113 120.400 0.058 0.000 2.706 105 D HA 0.509 5.149 4.640 -0.001 0.000 0.225 105 D C -1.681 174.663 176.300 0.073 0.000 1.241 105 D CA -0.295 53.741 54.000 0.061 0.000 0.784 105 D CB 1.137 41.969 40.800 0.052 0.000 1.521 105 D HN 0.076 nan 8.370 nan 0.000 0.461 106 I N 2.218 122.842 120.570 0.090 0.000 2.499 106 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 106 I C -0.620 175.592 176.117 0.158 0.000 1.048 106 I CA -0.654 60.721 61.300 0.125 0.000 1.062 106 I CB 2.046 40.137 38.000 0.152 0.000 1.238 106 I HN 0.162 nan 8.210 nan 0.000 0.426 107 Q N 4.336 124.236 119.800 0.167 0.000 2.340 107 Q HA 0.371 4.710 4.340 -0.001 0.000 0.268 107 Q C -1.385 174.732 176.000 0.196 0.000 1.031 107 Q CA -0.839 55.042 55.803 0.131 0.000 0.804 107 Q CB 3.184 31.964 28.738 0.071 0.000 1.286 107 Q HN 0.405 nan 8.270 nan 0.000 0.448 108 D N 2.036 122.463 120.400 0.046 0.000 2.414 108 D HA 0.145 4.785 4.640 -0.001 0.000 0.232 108 D C -0.046 176.191 176.300 -0.105 0.000 1.070 108 D CA -0.429 53.483 54.000 -0.145 0.000 0.839 108 D CB 1.001 41.373 40.800 -0.715 0.000 1.079 108 D HN 0.253 nan 8.370 nan 0.000 0.521 109 K N 1.963 122.338 120.400 -0.042 0.000 2.404 109 K HA 0.346 4.666 4.320 -0.001 0.000 0.194 109 K C 0.885 177.452 176.600 -0.055 0.000 1.023 109 K CA -0.066 56.198 56.287 -0.038 0.000 1.094 109 K CB 0.435 32.928 32.500 -0.011 0.000 0.841 109 K HN 0.715 nan 8.250 nan 0.000 0.523 110 G N 1.821 110.568 108.800 -0.088 0.000 2.497 110 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.686 110 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.686 110 G C -1.242 173.628 174.900 -0.049 0.000 1.288 110 G CA -0.948 44.101 45.100 -0.085 0.000 0.899 110 G HN 0.107 nan 8.290 nan 0.000 0.608 111 E N 0.176 120.350 120.200 -0.043 0.000 2.452 111 E HA 0.449 4.799 4.350 -0.001 0.000 0.261 111 E C 1.597 178.191 176.600 -0.010 0.000 0.987 111 E CA 1.865 58.256 56.400 -0.015 0.000 0.926 111 E CB 0.177 29.868 29.700 -0.015 0.000 0.934 111 E HN 2.427 nan 8.360 nan 0.000 0.452 112 G N 3.409 112.209 108.800 0.000 0.000 2.180 112 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.263 112 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.263 112 G C 0.190 175.083 174.900 -0.010 0.000 0.989 112 G CA 1.088 46.185 45.100 -0.005 0.000 0.692 112 G HN 0.510 nan 8.290 nan 0.000 0.526 113 K N -0.863 119.533 120.400 -0.007 0.000 2.246 113 K HA 0.477 4.797 4.320 -0.001 0.000 0.239 113 K C -0.102 176.500 176.600 0.004 0.000 1.089 113 K CA -1.118 55.162 56.287 -0.011 0.000 0.892 113 K CB 0.585 33.075 32.500 -0.017 0.000 1.334 113 K HN 0.055 nan 8.250 nan 0.000 0.507 114 N N 0.360 119.061 118.700 0.001 0.000 2.515 114 N HA 0.302 5.042 4.740 -0.001 0.000 0.279 114 N C -0.950 174.599 175.510 0.064 0.000 1.164 114 N CA -0.307 52.750 53.050 0.010 0.000 0.982 114 N CB 1.408 39.886 38.487 -0.015 0.000 1.170 114 N HN 0.569 nan 8.380 nan 0.000 0.474 115 A N 1.450 124.318 122.820 0.079 0.000 2.309 115 A HA 0.605 4.924 4.320 -0.001 0.000 0.298 115 A C -0.010 177.578 177.584 0.007 0.000 1.165 115 A CA -0.522 51.593 52.037 0.129 0.000 0.821 115 A CB 0.138 19.179 19.000 0.068 0.000 1.102 115 A HN 0.643 nan 8.150 nan 0.000 0.500 116 I N 2.752 123.345 120.570 0.037 0.000 2.406 116 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 116 I C -0.850 175.261 176.117 -0.010 0.000 0.999 116 I CA -0.717 60.583 61.300 -0.001 0.000 1.124 116 I CB 1.867 39.885 38.000 0.029 0.000 1.289 116 I HN 0.280 nan 8.210 nan 0.000 0.441 117 V N 7.116 126.995 119.914 -0.058 0.000 2.495 117 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 117 V C -0.201 175.915 176.094 0.037 0.000 1.031 117 V CA -0.681 61.606 62.300 -0.020 0.000 0.871 117 V CB 2.264 34.036 31.823 -0.085 0.000 0.988 117 V HN 0.396 nan 8.190 nan 0.000 0.432 118 V N 6.450 126.402 119.914 0.063 0.000 2.378 118 V HA 0.523 4.643 4.120 -0.001 0.000 0.288 118 V C -0.349 175.793 176.094 0.081 0.000 1.016 118 V CA -0.444 61.898 62.300 0.069 0.000 0.840 118 V CB 1.519 33.376 31.823 0.056 0.000 0.994 118 V HN 0.641 nan 8.190 nan 0.000 0.431 119 L N 5.143 126.420 121.223 0.090 0.000 2.329 119 L HA 0.733 5.072 4.340 -0.001 0.000 0.279 119 L C -0.058 176.840 176.870 0.048 0.000 1.014 119 L CA -0.624 54.268 54.840 0.087 0.000 0.814 119 L CB 1.885 44.025 42.059 0.136 0.000 1.257 119 L HN 0.577 nan 8.230 nan 0.000 0.424 120 R N 1.317 121.837 120.500 0.033 0.000 2.561 120 R HA 0.695 5.034 4.340 -0.001 0.000 0.297 120 R C -0.856 175.445 176.300 0.001 0.000 0.969 120 R CA -0.454 55.655 56.100 0.015 0.000 0.879 120 R CB 2.160 32.475 30.300 0.026 0.000 1.178 120 R HN 0.818 nan 8.270 nan 0.000 0.445 121 G N 3.065 111.852 108.800 -0.022 0.000 2.416 121 G HA2 0.537 4.497 3.960 -0.001 0.000 0.329 121 G HA3 0.537 4.497 3.960 -0.001 0.000 0.329 121 G C -1.059 173.836 174.900 -0.009 0.000 1.173 121 G CA -0.692 44.389 45.100 -0.032 0.000 0.929 121 G HN 0.504 nan 8.290 nan 0.000 0.475 122 R N 0.349 120.851 120.500 0.004 0.000 2.502 122 R HA 0.553 4.893 4.340 -0.001 0.000 0.300 122 R C -0.337 175.980 176.300 0.029 0.000 0.984 122 R CA -0.646 55.467 56.100 0.022 0.000 0.882 122 R CB 2.430 32.743 30.300 0.021 0.000 1.180 122 R HN 0.670 nan 8.270 nan 0.000 0.444 123 G N 1.950 110.778 108.800 0.047 0.000 2.478 123 G HA2 0.522 4.482 3.960 -0.001 0.000 0.317 123 G HA3 0.522 4.482 3.960 -0.001 0.000 0.317 123 G C -0.701 174.249 174.900 0.084 0.000 1.259 123 G CA -0.244 44.898 45.100 0.070 0.000 0.933 123 G HN 0.574 nan 8.290 nan 0.000 0.478 124 C N 1.138 120.485 119.300 0.079 0.000 2.561 124 C HA 0.478 4.938 4.460 -0.001 0.000 0.319 124 C C 0.211 175.247 174.990 0.077 0.000 1.198 124 C CA -0.745 58.313 59.018 0.067 0.000 1.665 124 C CB 1.715 29.479 27.740 0.039 0.000 2.258 124 C HN 0.876 nan 8.230 nan 0.000 0.493 125 D N 2.339 122.780 120.400 0.068 0.000 2.434 125 D HA 0.142 4.782 4.640 -0.001 0.000 0.252 125 D C -1.422 174.897 176.300 0.032 0.000 1.185 125 D CA -0.677 53.355 54.000 0.053 0.000 0.886 125 D CB 0.915 41.741 40.800 0.043 0.000 1.148 125 D HN 0.242 nan 8.370 nan 0.000 0.483 126 P HA -0.181 nan 4.420 nan 0.000 0.216 126 P C 1.087 178.390 177.300 0.005 0.000 1.150 126 P CA 1.997 65.106 63.100 0.013 0.000 0.843 126 P CB 0.078 31.779 31.700 0.002 0.000 0.787 127 E N -0.110 120.090 120.200 -0.000 0.000 2.021 127 E HA -0.139 4.211 4.350 -0.001 0.000 0.189 127 E C 2.092 178.693 176.600 0.002 0.000 0.980 127 E CA 1.783 58.181 56.400 -0.003 0.000 0.803 127 E CB -1.560 28.135 29.700 -0.009 0.000 0.766 127 E HN 0.417 nan 8.360 nan 0.000 0.449 128 S N -1.537 114.166 115.700 0.005 0.000 2.496 128 S HA 0.338 4.808 4.470 -0.001 0.000 0.224 128 S C 2.188 176.793 174.600 0.008 0.000 0.996 128 S CA 1.159 59.362 58.200 0.007 0.000 0.927 128 S CB 0.098 63.303 63.200 0.009 0.000 0.774 128 S HN 1.725 nan 8.310 nan 0.000 0.524 129 G N 1.025 109.832 108.800 0.011 0.000 2.196 129 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.268 129 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.268 129 G C 0.215 175.120 174.900 0.009 0.000 0.975 129 G CA 0.554 45.660 45.100 0.011 0.000 0.648 129 G HN 0.965 nan 8.290 nan 0.000 0.538 130 S N -0.518 115.189 115.700 0.012 0.000 2.564 130 S HA 0.523 4.992 4.470 -0.001 0.000 0.278 130 S C 0.424 175.031 174.600 0.012 0.000 1.333 130 S CA -0.327 57.877 58.200 0.006 0.000 1.048 130 S CB 0.846 64.055 63.200 0.014 0.000 0.900 130 S HN 1.195 nan 8.310 nan 0.000 0.505 131 L N 6.560 127.770 121.223 -0.022 0.000 2.313 131 L HA 0.357 4.697 4.340 -0.001 0.000 0.282 131 L C 0.533 177.432 176.870 0.048 0.000 1.092 131 L CA 0.431 55.252 54.840 -0.032 0.000 0.831 131 L CB 0.806 42.767 42.059 -0.164 0.000 1.159 131 L HN 0.637 nan 8.230 nan 0.000 0.442 132 V N 4.632 124.616 119.914 0.117 0.000 2.521 132 V HA 0.474 4.594 4.120 -0.001 0.000 0.239 132 V C 0.780 177.011 176.094 0.228 0.000 1.053 132 V CA 0.873 63.279 62.300 0.176 0.000 1.073 132 V CB -0.015 31.906 31.823 0.163 0.000 0.746 132 V HN 0.882 nan 8.190 nan 0.000 0.476 133 A N -0.285 122.648 122.820 0.188 0.000 2.498 133 A HA 0.778 5.098 4.320 -0.001 0.000 0.298 133 A C -1.032 176.629 177.584 0.128 0.000 1.075 133 A CA -0.552 51.572 52.037 0.144 0.000 0.714 133 A CB 1.573 20.605 19.000 0.054 0.000 1.299 133 A HN 0.338 nan 8.150 nan 0.000 0.407 134 E N 0.162 120.424 120.200 0.104 0.000 2.288 134 E HA 0.660 5.009 4.350 -0.001 0.000 0.268 134 E C -0.930 175.680 176.600 0.017 0.000 0.885 134 E CA -0.805 55.638 56.400 0.072 0.000 0.767 134 E CB 2.487 32.261 29.700 0.122 0.000 1.220 134 E HN 0.757 nan 8.360 nan 0.000 0.427 135 T N -0.589 113.957 114.554 -0.013 0.000 2.906 135 T HA 0.681 5.031 4.350 -0.001 0.000 0.295 135 T C -1.110 173.572 174.700 -0.029 0.000 1.061 135 T CA -0.864 61.210 62.100 -0.043 0.000 1.000 135 T CB 1.293 70.086 68.868 -0.125 0.000 1.103 135 T HN 0.248 nan 8.240 nan 0.000 0.486 136 L N 1.676 122.887 121.223 -0.020 0.000 2.404 136 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 136 L C -0.774 176.095 176.870 -0.001 0.000 0.980 136 L CA -0.070 54.770 54.840 0.001 0.000 0.836 136 L CB 2.221 44.295 42.059 0.026 0.000 1.238 136 L HN 0.983 nan 8.230 nan 0.000 0.408 137 T N 2.638 117.201 114.554 0.015 0.000 2.772 137 T HA 0.477 4.827 4.350 -0.001 0.000 0.288 137 T C -0.330 174.426 174.700 0.094 0.000 0.994 137 T CA -0.357 61.780 62.100 0.061 0.000 0.951 137 T CB 1.011 69.936 68.868 0.094 0.000 0.933 137 T HN 0.550 nan 8.240 nan 0.000 0.447 138 T N 4.939 119.550 114.554 0.095 0.000 2.756 138 T HA 0.508 4.858 4.350 -0.001 0.000 0.290 138 T C -0.092 174.659 174.700 0.084 0.000 0.985 138 T CA -0.538 61.611 62.100 0.082 0.000 0.955 138 T CB 0.231 69.142 68.868 0.072 0.000 0.930 138 T HN 0.342 nan 8.240 nan 0.000 0.451 139 L N 3.434 124.685 121.223 0.047 0.000 2.307 139 L HA 0.621 4.961 4.340 -0.001 0.000 0.284 139 L C -0.333 176.511 176.870 -0.042 0.000 1.023 139 L CA -1.150 53.690 54.840 0.001 0.000 0.810 139 L CB 1.643 43.671 42.059 -0.051 0.000 1.231 139 L HN 0.305 nan 8.230 nan 0.000 0.423 140 V N 5.028 124.934 119.914 -0.012 0.000 2.350 140 V HA 0.313 4.433 4.120 -0.001 0.000 0.276 140 V C 0.140 176.192 176.094 -0.072 0.000 1.028 140 V CA -0.363 61.925 62.300 -0.021 0.000 0.860 140 V CB 1.512 33.364 31.823 0.047 0.000 0.990 140 V HN 0.513 nan 8.190 nan 0.000 0.453 141 L N 5.704 126.849 121.223 -0.129 0.000 2.314 141 L HA 0.486 4.825 4.340 -0.001 0.000 0.275 141 L C 1.056 177.878 176.870 -0.080 0.000 1.068 141 L CA -0.429 54.319 54.840 -0.152 0.000 0.894 141 L CB 0.549 42.438 42.059 -0.284 0.000 1.275 141 L HN 0.831 nan 8.230 nan 0.000 0.432 142 R N 2.216 122.679 120.500 -0.062 0.000 2.486 142 R HA 0.320 4.660 4.340 -0.001 0.000 0.303 142 R C 1.322 177.598 176.300 -0.040 0.000 0.958 142 R CA 0.599 56.661 56.100 -0.063 0.000 1.077 142 R CB -0.956 29.301 30.300 -0.072 0.000 0.921 142 R HN 0.961 nan 8.270 nan 0.000 0.406 143 G N 0.850 109.632 108.800 -0.030 0.000 2.168 143 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.263 143 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.263 143 G C 0.692 175.600 174.900 0.014 0.000 0.977 143 G CA 0.505 45.599 45.100 -0.011 0.000 0.659 143 G HN 0.741 nan 8.290 nan 0.000 0.533 144 Q N 0.286 120.101 119.800 0.025 0.000 2.220 144 Q HA 0.308 4.648 4.340 -0.001 0.000 0.205 144 Q C 1.587 177.698 176.000 0.184 0.000 0.865 144 Q CA 0.488 56.327 55.803 0.059 0.000 0.960 144 Q CB 0.480 29.216 28.738 -0.004 0.000 1.097 144 Q HN 0.630 nan 8.270 nan 0.000 0.493 145 G N -0.007 108.901 108.800 0.179 0.000 2.631 145 G HA2 0.318 4.277 3.960 -0.001 0.000 0.271 145 G HA3 0.318 4.277 3.960 -0.001 0.000 0.271 145 G C 0.576 175.558 174.900 0.137 0.000 1.302 145 G CA 0.241 45.475 45.100 0.222 0.000 1.002 145 G HN 0.326 nan 8.290 nan 0.000 0.519 146 G N -2.145 106.602 108.800 -0.088 0.000 2.256 146 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.272 146 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.272 146 G C 0.272 175.161 174.900 -0.018 0.000 1.076 146 G CA 0.876 45.917 45.100 -0.097 0.000 0.882 146 G HN 1.620 nan 8.290 nan 0.000 0.497 147 F N -2.063 117.889 119.950 0.004 0.000 2.683 147 F HA 0.534 5.061 4.527 -0.001 0.000 0.306 147 F C 1.398 177.205 175.800 0.012 0.000 1.102 147 F CA -0.940 57.066 58.000 0.011 0.000 1.244 147 F CB 0.216 39.226 39.000 0.017 0.000 1.029 147 F HN 1.142 nan 8.300 nan 0.000 0.545 148 G N 0.418 109.063 108.800 -0.259 0.000 2.130 148 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.216 148 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.216 148 G C 0.453 175.250 174.900 -0.171 0.000 0.999 148 G CA -0.265 44.749 45.100 -0.143 0.000 0.686 148 G HN 0.936 nan 8.290 nan 0.000 0.515 149 G N -0.687 107.822 108.800 -0.485 0.000 2.535 149 G HA2 0.837 4.796 3.960 -0.001 0.000 0.303 149 G HA3 0.837 4.796 3.960 -0.001 0.000 0.303 149 G C 0.380 175.177 174.900 -0.172 0.000 1.237 149 G CA 0.234 45.192 45.100 -0.236 0.000 0.986 149 G HN 1.525 nan 8.290 nan 0.000 0.494 150 A N -0.585 122.203 122.820 -0.053 0.000 2.327 150 A HA 0.481 4.801 4.320 -0.001 0.000 0.283 150 A C 1.532 179.090 177.584 -0.042 0.000 1.127 150 A CA -0.257 51.757 52.037 -0.037 0.000 0.810 150 A CB 0.710 19.713 19.000 0.004 0.000 1.066 150 A HN 0.838 nan 8.150 nan 0.000 0.492 151 R N 2.277 122.750 120.500 -0.046 0.000 2.070 151 R HA 0.157 4.497 4.340 -0.001 0.000 0.233 151 R C 1.119 177.413 176.300 -0.010 0.000 1.137 151 R CA 1.772 57.849 56.100 -0.039 0.000 0.945 151 R CB -0.465 29.813 30.300 -0.037 0.000 0.845 151 R HN 1.873 nan 8.270 nan 0.000 0.430 152 G N 0.036 108.835 108.800 -0.002 0.000 2.681 152 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 152 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 152 G C -1.210 173.693 174.900 0.006 0.000 1.353 152 G CA 0.042 45.148 45.100 0.009 0.000 0.872 152 G HN 0.452 nan 8.290 nan 0.000 0.557 153 E N 0.142 120.348 120.200 0.011 0.000 2.241 153 E HA 0.616 4.966 4.350 -0.001 0.000 0.263 153 E C 0.598 177.205 176.600 0.012 0.000 0.882 153 E CA -0.310 56.095 56.400 0.008 0.000 0.769 153 E CB 1.266 30.970 29.700 0.007 0.000 1.185 153 E HN 0.953 nan 8.360 nan 0.000 0.415 154 R N 3.073 123.579 120.500 0.010 0.000 2.484 154 R HA 0.206 4.546 4.340 -0.001 0.000 0.293 154 R C -2.284 174.022 176.300 0.010 0.000 1.023 154 R CA -0.906 55.201 56.100 0.012 0.000 1.037 154 R CB -1.399 28.907 30.300 0.010 0.000 0.951 154 R HN 0.253 nan 8.270 nan 0.000 0.418 155 P HA 0.311 nan 4.420 nan 0.000 0.269 155 P C -0.319 176.984 177.300 0.004 0.000 1.215 155 P CA -0.164 62.942 63.100 0.009 0.000 0.780 155 P CB 0.894 32.601 31.700 0.012 0.000 0.898 156 A N 1.971 124.790 122.820 -0.001 0.000 2.548 156 A HA 0.417 4.737 4.320 -0.001 0.000 0.247 156 A C 0.722 178.301 177.584 -0.009 0.000 1.067 156 A CA 0.083 52.116 52.037 -0.006 0.000 0.757 156 A CB -0.688 18.306 19.000 -0.011 0.000 0.996 156 A HN 0.679 nan 8.150 nan 0.000 0.504 157 A N 4.482 127.299 122.820 -0.004 0.000 2.445 157 A HA 0.556 4.875 4.320 -0.001 0.000 0.242 157 A C -1.929 175.641 177.584 -0.023 0.000 1.075 157 A CA -0.987 51.050 52.037 0.001 0.000 0.777 157 A CB -0.630 18.384 19.000 0.023 0.000 1.013 157 A HN 0.719 nan 8.150 nan 0.000 0.493 158 P HA 0.172 nan 4.420 nan 0.000 0.271 158 P C -0.323 176.865 177.300 -0.186 0.000 1.218 158 P CA -0.329 62.673 63.100 -0.164 0.000 0.780 158 P CB 0.491 32.013 31.700 -0.297 0.000 0.901 159 E N 1.978 122.046 120.200 -0.219 0.000 2.257 159 E HA 0.144 4.494 4.350 -0.001 0.000 0.278 159 E C -1.083 175.288 176.600 -0.380 0.000 1.049 159 E CA -0.297 55.994 56.400 -0.181 0.000 0.876 159 E CB 0.115 29.738 29.700 -0.128 0.000 1.035 159 E HN 0.260 nan 8.360 nan 0.000 0.419 160 F N 5.672 125.461 119.950 -0.268 0.000 2.385 160 F HA 0.302 4.829 4.527 -0.001 0.000 0.360 160 F C -1.660 173.879 175.800 -0.435 0.000 1.122 160 F CA -2.013 55.694 58.000 -0.487 0.000 1.090 160 F CB 1.067 39.695 39.000 -0.619 0.000 1.150 160 F HN 0.382 nan 8.300 nan 0.000 0.472 161 P HA -0.076 nan 4.420 nan 0.000 0.266 161 P C -0.585 176.652 177.300 -0.106 0.000 1.193 161 P CA -0.013 62.996 63.100 -0.152 0.000 0.770 161 P CB 0.551 32.222 31.700 -0.048 0.000 0.836 162 D N 2.852 123.240 120.400 -0.020 0.000 2.558 162 D HA 0.146 4.786 4.640 -0.001 0.000 0.221 162 D C 0.104 176.441 176.300 0.061 0.000 1.143 162 D CA -0.277 53.732 54.000 0.015 0.000 1.010 162 D CB -0.279 40.522 40.800 0.002 0.000 1.068 162 D HN 0.335 nan 8.370 nan 0.000 0.511 163 R N 0.718 121.312 120.500 0.158 0.000 2.764 163 R HA 0.324 4.663 4.340 -0.001 0.000 0.276 163 R C -0.781 175.760 176.300 0.403 0.000 1.021 163 R CA -0.895 55.307 56.100 0.172 0.000 0.870 163 R CB 0.611 31.004 30.300 0.155 0.000 1.293 163 R HN 0.152 nan 8.270 nan 0.000 0.469 164 H N 1.101 120.316 119.070 0.242 0.000 2.707 164 H HA 0.194 4.750 4.556 -0.001 0.000 0.359 164 H C -1.847 173.528 175.328 0.077 0.000 1.113 164 H CA -1.454 54.699 56.048 0.174 0.000 1.422 164 H CB 0.731 30.527 29.762 0.057 0.000 1.443 164 H HN 0.302 nan 8.280 nan 0.000 0.591 165 P HA -0.108 nan 4.420 nan 0.000 0.267 165 P C -0.022 177.016 177.300 -0.437 0.000 1.200 165 P CA -0.028 62.489 63.100 -0.973 0.000 0.772 165 P CB 0.896 31.949 31.700 -1.079 0.000 0.855 166 D N 0.552 120.707 120.400 -0.409 0.000 2.219 166 D HA 0.044 4.683 4.640 -0.001 0.000 0.205 166 D C 0.673 176.869 176.300 -0.174 0.000 0.970 166 D CA 1.371 55.269 54.000 -0.171 0.000 0.851 166 D CB 0.163 40.915 40.800 -0.080 0.000 0.943 166 D HN 0.486 nan 8.370 nan 0.000 0.488 167 A N -0.051 122.618 122.820 -0.251 0.000 2.566 167 A HA 0.590 4.909 4.320 -0.001 0.000 0.297 167 A C -0.964 176.489 177.584 -0.218 0.000 1.059 167 A CA -0.788 51.135 52.037 -0.190 0.000 0.691 167 A CB 1.706 20.618 19.000 -0.148 0.000 1.282 167 A HN 0.006 nan 8.150 nan 0.000 0.401 168 R N 2.645 123.046 120.500 -0.165 0.000 2.388 168 R HA 0.599 4.939 4.340 -0.001 0.000 0.314 168 R C -1.476 174.760 176.300 -0.106 0.000 0.959 168 R CA -0.560 55.455 56.100 -0.141 0.000 0.851 168 R CB 0.662 30.884 30.300 -0.130 0.000 1.168 168 R HN 0.549 nan 8.270 nan 0.000 0.472 169 I N 4.108 124.618 120.570 -0.101 0.000 2.359 169 I HA 0.262 4.432 4.170 -0.001 0.000 0.284 169 I C -0.528 175.545 176.117 -0.072 0.000 1.018 169 I CA -0.824 60.423 61.300 -0.089 0.000 1.173 169 I CB 1.167 39.103 38.000 -0.107 0.000 1.326 169 I HN 0.573 nan 8.210 nan 0.000 0.462 170 D N 7.525 127.890 120.400 -0.059 0.000 2.308 170 D HA 0.432 5.071 4.640 -0.001 0.000 0.251 170 D C 0.058 176.330 176.300 -0.046 0.000 1.127 170 D CA 0.092 54.065 54.000 -0.046 0.000 0.876 170 D CB 1.448 42.226 40.800 -0.037 0.000 1.176 170 D HN 0.207 nan 8.370 nan 0.000 0.446 171 M N 3.651 123.225 119.600 -0.043 0.000 2.151 171 M HA 0.306 4.785 4.480 -0.001 0.000 0.290 171 M C -2.595 173.686 176.300 -0.032 0.000 0.965 171 M CA -1.988 53.285 55.300 -0.045 0.000 0.930 171 M CB 2.164 34.727 32.600 -0.063 0.000 1.560 171 M HN -0.008 nan 8.290 nan 0.000 0.438 172 P HA 0.403 nan 4.420 nan 0.000 0.276 172 P C -0.426 176.864 177.300 -0.017 0.000 1.252 172 P CA -0.069 63.022 63.100 -0.015 0.000 0.802 172 P CB 0.770 32.464 31.700 -0.010 0.000 1.035 173 T N -1.693 112.857 114.554 -0.007 0.000 2.916 173 T HA 0.601 4.950 4.350 -0.001 0.000 0.292 173 T C -0.156 174.549 174.700 0.008 0.000 1.064 173 T CA -1.031 61.064 62.100 -0.007 0.000 1.011 173 T CB 1.509 70.372 68.868 -0.009 0.000 1.152 173 T HN 0.238 nan 8.240 nan 0.000 0.510 174 R N 0.887 121.394 120.500 0.012 0.000 2.486 174 R HA 0.318 4.658 4.340 -0.001 0.000 0.286 174 R C 1.377 177.700 176.300 0.038 0.000 0.999 174 R CA -0.846 55.268 56.100 0.023 0.000 0.993 174 R CB 1.078 31.391 30.300 0.021 0.000 1.084 174 R HN 0.830 nan 8.270 nan 0.000 0.487 175 E N 1.854 122.079 120.200 0.041 0.000 2.171 175 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 175 E C 0.235 176.872 176.600 0.062 0.000 0.997 175 E CA 1.710 58.142 56.400 0.053 0.000 0.810 175 E CB 0.208 29.934 29.700 0.043 0.000 0.738 175 E HN 0.638 nan 8.360 nan 0.000 0.467 176 D N -0.749 119.683 120.400 0.055 0.000 2.388 176 D HA -0.047 4.592 4.640 -0.001 0.000 0.221 176 D C 1.557 177.898 176.300 0.069 0.000 1.133 176 D CA -0.066 53.971 54.000 0.063 0.000 0.831 176 D CB -0.198 40.633 40.800 0.052 0.000 0.962 176 D HN 0.164 nan 8.370 nan 0.000 0.502 177 Q N 0.396 120.234 119.800 0.064 0.000 2.124 177 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 177 Q C 1.982 178.045 176.000 0.105 0.000 0.977 177 Q CA 1.620 57.460 55.803 0.061 0.000 0.850 177 Q CB -0.082 28.674 28.738 0.029 0.000 0.901 177 Q HN 0.349 nan 8.270 nan 0.000 0.429 178 A N 0.410 123.315 122.820 0.142 0.000 1.972 178 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 178 A C 1.937 179.664 177.584 0.238 0.000 1.169 178 A CA 1.010 53.198 52.037 0.252 0.000 0.635 178 A CB -0.612 18.559 19.000 0.284 0.000 0.810 178 A HN 0.451 nan 8.150 nan 0.000 0.446 179 L N -0.212 121.104 121.223 0.155 0.000 2.191 179 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 179 L C 2.084 179.004 176.870 0.083 0.000 1.103 179 L CA 0.703 55.613 54.840 0.117 0.000 0.769 179 L CB -0.561 41.551 42.059 0.087 0.000 0.908 179 L HN 0.385 nan 8.230 nan 0.000 0.438 180 I N -1.938 118.675 120.570 0.072 0.000 2.494 180 I HA -0.188 3.981 4.170 -0.001 0.000 0.250 180 I C 2.423 178.536 176.117 -0.006 0.000 1.112 180 I CA 1.063 62.383 61.300 0.034 0.000 1.438 180 I CB -1.641 36.376 38.000 0.029 0.000 1.111 180 I HN 0.130 nan 8.210 nan 0.000 0.431 181 Y N 3.803 124.048 120.300 -0.092 0.000 2.256 181 Y HA -0.238 4.311 4.550 -0.000 0.000 0.288 181 Y C 2.783 178.525 175.900 -0.264 0.000 1.155 181 Y CA 2.014 59.985 58.100 -0.216 0.000 1.203 181 Y CB -0.209 38.051 38.460 -0.334 0.000 0.980 181 Y HN 0.236 nan 8.280 nan 0.000 0.530 182 R N 0.077 120.463 120.500 -0.190 0.000 2.285 182 R HA -0.070 4.269 4.340 -0.001 0.000 0.213 182 R C 1.206 177.446 176.300 -0.101 0.000 1.068 182 R CA 1.476 57.525 56.100 -0.085 0.000 1.004 182 R CB -0.825 29.603 30.300 0.213 0.000 0.873 182 R HN 0.421 nan 8.270 nan 0.000 0.467 183 L N 1.057 122.211 121.223 -0.114 0.000 2.612 183 L HA 0.152 4.491 4.340 -0.001 0.000 0.230 183 L C 0.931 177.756 176.870 -0.075 0.000 1.140 183 L CA 0.085 54.892 54.840 -0.056 0.000 0.896 183 L CB 0.272 42.322 42.059 -0.016 0.000 1.065 183 L HN 0.147 nan 8.230 nan 0.000 0.447 184 S N -0.129 115.445 115.700 -0.211 0.000 2.605 184 S HA 0.263 4.733 4.470 -0.001 0.000 0.217 184 S C 1.447 175.987 174.600 -0.100 0.000 0.958 184 S CA 0.722 58.843 58.200 -0.131 0.000 0.919 184 S CB 0.586 63.677 63.200 -0.182 0.000 0.780 184 S HN 0.680 nan 8.310 nan 0.000 0.507 185 G N 1.520 110.269 108.800 -0.085 0.000 2.705 185 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.193 185 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.193 185 G C -0.250 174.669 174.900 0.032 0.000 1.015 185 G CA -0.309 44.792 45.100 0.001 0.000 0.743 185 G HN 0.426 nan 8.290 nan 0.000 0.476 186 D N 1.310 121.736 120.400 0.042 0.000 2.453 186 D HA 0.408 5.047 4.640 -0.001 0.000 0.223 186 D C 1.481 177.934 176.300 0.255 0.000 1.183 186 D CA -0.533 53.572 54.000 0.174 0.000 0.933 186 D CB 0.361 41.344 40.800 0.304 0.000 1.038 186 D HN 0.151 nan 8.370 nan 0.000 0.513 187 R N 2.362 122.945 120.500 0.137 0.000 2.320 187 R HA 0.038 4.378 4.340 -0.001 0.000 0.211 187 R C 0.579 176.907 176.300 0.047 0.000 0.931 187 R CA -0.262 55.898 56.100 0.100 0.000 1.071 187 R CB -0.772 29.553 30.300 0.041 0.000 1.025 187 R HN 0.397 nan 8.270 nan 0.000 0.495 188 N N 3.287 122.020 118.700 0.055 0.000 2.359 188 N HA -0.050 4.690 4.740 -0.001 0.000 0.261 188 N C -1.576 173.804 175.510 -0.218 0.000 1.267 188 N CA -0.780 52.209 53.050 -0.101 0.000 0.864 188 N CB 1.198 39.639 38.487 -0.077 0.000 1.063 188 N HN -0.002 nan 8.380 nan 0.000 0.474 189 P HA -0.083 nan 4.420 nan 0.000 0.237 189 P C 1.555 178.676 177.300 -0.298 0.000 1.178 189 P CA 0.078 62.948 63.100 -0.383 0.000 0.766 189 P CB 0.288 31.666 31.700 -0.536 0.000 0.876 190 L N 0.673 121.665 121.223 -0.385 0.000 2.137 190 L HA -0.173 4.167 4.340 -0.001 0.000 0.213 190 L C 1.883 178.549 176.870 -0.340 0.000 1.085 190 L CA 2.082 56.829 54.840 -0.156 0.000 0.760 190 L CB -1.289 40.556 42.059 -0.356 0.000 0.893 190 L HN 0.110 nan 8.230 nan 0.000 0.434 191 H N -2.132 116.863 119.070 -0.125 0.000 2.575 191 H HA 0.298 4.854 4.556 -0.001 0.000 0.267 191 H C 1.825 177.147 175.328 -0.011 0.000 0.966 191 H CA 0.873 56.824 56.048 -0.162 0.000 1.165 191 H CB 0.200 29.658 29.762 -0.507 0.000 1.433 191 H HN 0.584 nan 8.280 nan 0.000 0.544 192 S N -0.866 114.890 115.700 0.093 0.000 2.651 192 S HA 0.038 4.508 4.470 -0.001 0.000 0.259 192 S C 0.101 174.768 174.600 0.112 0.000 1.073 192 S CA -0.368 57.899 58.200 0.112 0.000 1.090 192 S CB 0.887 64.151 63.200 0.107 0.000 1.042 192 S HN 0.074 nan 8.310 nan 0.000 0.581 193 D N 2.321 122.802 120.400 0.134 0.000 2.471 193 D HA 0.508 5.148 4.640 -0.001 0.000 0.245 193 D C -2.177 174.279 176.300 0.260 0.000 1.116 193 D CA -2.303 51.815 54.000 0.196 0.000 0.853 193 D CB 2.200 43.136 40.800 0.226 0.000 1.123 193 D HN -0.100 nan 8.370 nan 0.000 0.540 194 P HA -0.064 nan 4.420 nan 0.000 0.218 194 P C 1.382 178.820 177.300 0.231 0.000 1.149 194 P CA 0.636 63.857 63.100 0.202 0.000 0.817 194 P CB 0.133 31.929 31.700 0.160 0.000 0.785 195 W N -0.032 121.334 121.300 0.110 0.000 2.332 195 W HA -0.220 4.440 4.660 -0.000 0.000 0.321 195 W C 2.243 178.825 176.519 0.105 0.000 1.219 195 W CA 1.423 58.824 57.345 0.093 0.000 1.277 195 W CB -1.150 28.366 29.460 0.093 0.000 1.161 195 W HN -0.152 nan 8.180 nan 0.000 0.476 196 F N 0.995 121.179 119.950 0.390 0.000 2.134 196 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 196 F C 2.315 178.130 175.800 0.026 0.000 1.097 196 F CA 2.617 60.751 58.000 0.223 0.000 1.264 196 F CB -0.946 38.211 39.000 0.262 0.000 1.001 196 F HN -0.055 nan 8.300 nan 0.000 0.479 197 A N -1.092 121.898 122.820 0.284 0.000 1.908 197 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 197 A C 2.221 179.846 177.584 0.069 0.000 1.181 197 A CA 2.432 54.609 52.037 0.234 0.000 0.627 197 A CB -1.461 17.687 19.000 0.246 0.000 0.818 197 A HN 0.473 nan 8.150 nan 0.000 0.445 198 T N -1.972 112.552 114.554 -0.049 0.000 2.939 198 T HA -0.048 4.301 4.350 -0.001 0.000 0.254 198 T C 2.050 176.547 174.700 -0.338 0.000 1.041 198 T CA 1.273 63.286 62.100 -0.146 0.000 1.142 198 T CB -0.222 68.576 68.868 -0.116 0.000 0.874 198 T HN 0.463 nan 8.240 nan 0.000 0.452 199 Q N 0.129 119.589 119.800 -0.567 0.000 2.187 199 Q HA 0.145 4.485 4.340 -0.001 0.000 0.199 199 Q C 2.176 177.814 176.000 -0.604 0.000 0.957 199 Q CA 0.952 56.322 55.803 -0.721 0.000 0.857 199 Q CB 0.024 27.923 28.738 -1.400 0.000 0.929 199 Q HN 0.474 nan 8.270 nan 0.000 0.453 200 L N -1.208 119.594 121.223 -0.702 0.000 2.425 200 L HA 0.172 4.512 4.340 -0.001 0.000 0.215 200 L C 1.872 178.459 176.870 -0.471 0.000 1.065 200 L CA 0.652 55.108 54.840 -0.640 0.000 0.842 200 L CB 0.117 41.569 42.059 -1.011 0.000 1.033 200 L HN -0.002 nan 8.230 nan 0.000 0.474 201 A N -1.218 121.352 122.820 -0.417 0.000 2.259 201 A HA 0.495 4.814 4.320 -0.001 0.000 0.213 201 A C 1.587 178.934 177.584 -0.394 0.000 1.209 201 A CA 0.619 52.509 52.037 -0.245 0.000 0.910 201 A CB 0.269 19.300 19.000 0.051 0.000 0.946 201 A HN 0.364 nan 8.150 nan 0.000 0.497 202 G N -1.532 107.069 108.800 -0.332 0.000 2.141 202 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.231 202 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.231 202 G C -0.140 174.562 174.900 -0.331 0.000 0.984 202 G CA 0.168 45.056 45.100 -0.354 0.000 0.660 202 G HN 0.304 nan 8.290 nan 0.000 0.525 203 F N -0.161 119.784 119.950 -0.008 0.000 2.425 203 F HA 0.548 5.075 4.527 -0.001 0.000 0.331 203 F C -0.606 175.232 175.800 0.062 0.000 1.085 203 F CA -2.185 55.869 58.000 0.090 0.000 1.028 203 F CB 1.461 40.569 39.000 0.180 0.000 1.177 203 F HN -0.200 nan 8.300 nan 0.000 0.487 204 P HA -0.098 nan 4.420 nan 0.000 0.218 204 P C -0.906 176.452 177.300 0.096 0.000 1.149 204 P CA 1.582 64.731 63.100 0.082 0.000 0.817 204 P CB 0.151 31.822 31.700 -0.049 0.000 0.785 205 K N -3.367 117.153 120.400 0.200 0.000 2.555 205 K HA 0.518 4.838 4.320 -0.001 0.000 0.279 205 K C -3.242 173.530 176.600 0.287 0.000 0.986 205 K CA -2.639 53.769 56.287 0.201 0.000 0.880 205 K CB 0.323 32.891 32.500 0.113 0.000 1.474 205 K HN -0.386 nan 8.250 nan 0.000 0.433 206 P HA 0.018 nan 4.420 nan 0.000 0.267 206 P C -0.388 176.940 177.300 0.047 0.000 1.200 206 P CA -0.137 63.033 63.100 0.117 0.000 0.772 206 P CB 0.236 32.008 31.700 0.119 0.000 0.855 207 I N -0.124 120.331 120.570 -0.192 0.000 2.566 207 I HA 0.440 4.610 4.170 -0.001 0.000 0.303 207 I C -0.131 175.934 176.117 -0.087 0.000 0.983 207 I CA -1.382 59.682 61.300 -0.394 0.000 1.235 207 I CB 0.945 38.436 38.000 -0.848 0.000 1.386 207 I HN 0.046 nan 8.210 nan 0.000 0.494 208 L N 4.575 125.713 121.223 -0.141 0.000 2.456 208 L HA 0.197 4.537 4.340 -0.001 0.000 0.272 208 L C -0.004 176.768 176.870 -0.164 0.000 1.189 208 L CA 0.501 55.299 54.840 -0.070 0.000 0.846 208 L CB -0.131 41.877 42.059 -0.086 0.000 1.111 208 L HN 0.533 nan 8.230 nan 0.000 0.475 209 H N 3.268 122.043 119.070 -0.492 0.000 3.034 209 H HA 0.099 4.655 4.556 -0.001 0.000 0.324 209 H C 1.290 176.385 175.328 -0.388 0.000 1.015 209 H CA 0.957 56.586 56.048 -0.699 0.000 1.429 209 H CB 0.530 29.914 29.762 -0.629 0.000 1.429 209 H HN 0.814 nan 8.280 nan 0.000 0.585 210 G N 3.103 111.782 108.800 -0.202 0.000 2.469 210 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 210 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 210 G C 1.501 176.385 174.900 -0.025 0.000 1.150 210 G CA 0.655 45.626 45.100 -0.215 0.000 0.763 210 G HN 0.601 nan 8.290 nan 0.000 0.561 211 L N -0.167 121.001 121.223 -0.092 0.000 2.275 211 L HA -0.054 4.286 4.340 -0.001 0.000 0.215 211 L C 2.939 179.768 176.870 -0.070 0.000 1.119 211 L CA 0.469 55.348 54.840 0.066 0.000 0.790 211 L CB -0.394 41.748 42.059 0.139 0.000 0.919 211 L HN 0.438 nan 8.230 nan 0.000 0.443 212 C N -0.195 118.798 119.300 -0.511 0.000 2.476 212 C HA -0.144 4.316 4.460 -0.001 0.000 0.278 212 C C 2.945 177.777 174.990 -0.263 0.000 1.274 212 C CA 1.506 60.047 59.018 -0.794 0.000 1.713 212 C CB -0.576 26.513 27.740 -1.085 0.000 2.039 212 C HN 0.513 nan 8.230 nan 0.000 0.484 213 T N -0.312 114.178 114.554 -0.106 0.000 2.653 213 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 213 T C 1.491 176.264 174.700 0.123 0.000 1.035 213 T CA 2.386 64.502 62.100 0.028 0.000 1.154 213 T CB -0.696 68.237 68.868 0.107 0.000 0.862 213 T HN 0.746 nan 8.240 nan 0.000 0.441 214 Y N 1.725 122.079 120.300 0.090 0.000 2.181 214 Y HA -0.026 4.524 4.550 -0.001 0.000 0.288 214 Y C 2.542 178.462 175.900 0.033 0.000 1.146 214 Y CA 1.248 59.413 58.100 0.108 0.000 1.164 214 Y CB -0.832 37.772 38.460 0.239 0.000 0.982 214 Y HN 0.191 nan 8.280 nan 0.000 0.515 215 G N -0.785 108.075 108.800 0.100 0.000 2.432 215 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 215 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 215 G C 1.660 176.475 174.900 -0.141 0.000 1.135 215 G CA 1.282 46.366 45.100 -0.027 0.000 0.767 215 G HN 0.370 nan 8.290 nan 0.000 0.550 216 V N 1.465 121.301 119.914 -0.130 0.000 2.270 216 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 216 V C 3.321 179.319 176.094 -0.159 0.000 1.043 216 V CA 1.908 64.125 62.300 -0.138 0.000 1.014 216 V CB -0.903 30.858 31.823 -0.104 0.000 0.645 216 V HN 0.450 nan 8.190 nan 0.000 0.447 217 A N 0.693 123.425 122.820 -0.147 0.000 1.940 217 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 217 A C 2.405 179.773 177.584 -0.359 0.000 1.176 217 A CA 2.083 53.986 52.037 -0.224 0.000 0.631 217 A CB -1.284 17.628 19.000 -0.147 0.000 0.814 217 A HN 0.554 nan 8.150 nan 0.000 0.446 218 G N -0.877 107.709 108.800 -0.357 0.000 2.442 218 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 218 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 218 G C 1.773 176.493 174.900 -0.301 0.000 1.141 218 G CA 0.867 45.747 45.100 -0.366 0.000 0.763 218 G HN 0.549 nan 8.290 nan 0.000 0.554 219 R N 0.307 120.644 120.500 -0.272 0.000 2.075 219 R HA 0.041 4.381 4.340 -0.001 0.000 0.232 219 R C 3.060 179.224 176.300 -0.227 0.000 1.126 219 R CA 1.068 57.004 56.100 -0.274 0.000 0.963 219 R CB -0.417 29.735 30.300 -0.246 0.000 0.858 219 R HN 0.347 nan 8.270 nan 0.000 0.435 220 A N 1.188 123.876 122.820 -0.220 0.000 1.940 220 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 220 A C 2.158 179.599 177.584 -0.238 0.000 1.176 220 A CA 1.249 53.164 52.037 -0.203 0.000 0.631 220 A CB -0.442 18.440 19.000 -0.196 0.000 0.814 220 A HN 0.178 nan 8.150 nan 0.000 0.446 221 L N -1.033 120.005 121.223 -0.308 0.000 2.131 221 L HA -0.081 4.259 4.340 -0.001 0.000 0.206 221 L C 2.452 179.172 176.870 -0.250 0.000 1.087 221 L CA 0.580 55.223 54.840 -0.329 0.000 0.767 221 L CB -0.540 41.262 42.059 -0.429 0.000 0.917 221 L HN 0.197 nan 8.230 nan 0.000 0.441 222 V N 0.459 120.248 119.914 -0.207 0.000 2.332 222 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 222 V C 2.762 178.805 176.094 -0.085 0.000 1.055 222 V CA 2.014 64.237 62.300 -0.129 0.000 1.038 222 V CB -0.862 30.881 31.823 -0.132 0.000 0.651 222 V HN 0.492 nan 8.190 nan 0.000 0.450 223 A N -0.043 122.718 122.820 -0.098 0.000 1.855 223 A HA -0.222 4.098 4.320 -0.001 0.000 0.215 223 A C 2.225 179.755 177.584 -0.090 0.000 1.191 223 A CA 1.978 53.977 52.037 -0.063 0.000 0.613 223 A CB -0.512 18.451 19.000 -0.062 0.000 0.829 223 A HN 0.555 nan 8.150 nan 0.000 0.442 224 E N -0.117 120.001 120.200 -0.136 0.000 2.072 224 E HA -0.028 4.321 4.350 -0.001 0.000 0.190 224 E C 1.716 178.203 176.600 -0.188 0.000 0.982 224 E CA 1.376 57.688 56.400 -0.148 0.000 0.803 224 E CB -0.240 29.358 29.700 -0.170 0.000 0.755 224 E HN 0.548 nan 8.360 nan 0.000 0.453 225 L N -1.553 119.498 121.223 -0.287 0.000 2.425 225 L HA 0.343 4.682 4.340 -0.001 0.000 0.215 225 L C 2.089 178.768 176.870 -0.319 0.000 1.065 225 L CA 0.605 55.141 54.840 -0.506 0.000 0.842 225 L CB 0.176 41.672 42.059 -0.939 0.000 1.033 225 L HN 0.218 nan 8.230 nan 0.000 0.474 226 G N -1.002 107.697 108.800 -0.168 0.000 3.088 226 G HA2 0.264 4.224 3.960 -0.001 0.000 0.217 226 G HA3 0.264 4.224 3.960 -0.001 0.000 0.217 226 G C 1.212 176.118 174.900 0.011 0.000 1.159 226 G CA 0.448 45.533 45.100 -0.025 0.000 0.760 226 G HN 0.413 nan 8.290 nan 0.000 0.550 227 G N -0.463 108.328 108.800 -0.014 0.000 2.198 227 G HA2 0.180 4.139 3.960 -0.001 0.000 0.260 227 G HA3 0.180 4.139 3.960 -0.001 0.000 0.260 227 G C 1.244 176.158 174.900 0.022 0.000 1.025 227 G CA 0.887 45.990 45.100 0.005 0.000 0.769 227 G HN 1.807 nan 8.290 nan 0.000 0.507 228 G N -2.926 105.895 108.800 0.036 0.000 2.168 228 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.263 228 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.263 228 G C 0.362 175.343 174.900 0.136 0.000 0.977 228 G CA 0.629 45.788 45.100 0.098 0.000 0.659 228 G HN 1.700 nan 8.290 nan 0.000 0.533 229 V N 0.962 120.934 119.914 0.097 0.000 2.333 229 V HA 0.622 4.741 4.120 -0.001 0.000 0.274 229 V C 1.620 177.792 176.094 0.131 0.000 1.028 229 V CA 0.230 62.589 62.300 0.098 0.000 0.851 229 V CB 0.617 32.474 31.823 0.055 0.000 1.000 229 V HN 0.748 nan 8.190 nan 0.000 0.456 230 A N 5.301 128.250 122.820 0.215 0.000 1.869 230 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 230 A C 2.378 180.023 177.584 0.102 0.000 1.203 230 A CA 2.473 54.624 52.037 0.190 0.000 0.638 230 A CB -0.796 18.379 19.000 0.293 0.000 0.831 230 A HN 1.212 nan 8.150 nan 0.000 0.450 231 A N -0.294 122.582 122.820 0.092 0.000 2.042 231 A HA -0.250 4.070 4.320 -0.001 0.000 0.222 231 A C 1.714 179.333 177.584 0.058 0.000 1.167 231 A CA 2.085 54.162 52.037 0.066 0.000 0.649 231 A CB -0.758 18.277 19.000 0.058 0.000 0.809 231 A HN 0.589 nan 8.150 nan 0.000 0.457 232 N N -0.238 118.502 118.700 0.067 0.000 2.550 232 N HA 0.030 4.769 4.740 -0.001 0.000 0.186 232 N C -0.051 175.520 175.510 0.102 0.000 1.110 232 N CA 0.473 53.572 53.050 0.082 0.000 0.912 232 N CB -0.021 38.524 38.487 0.097 0.000 0.968 232 N HN 0.355 nan 8.380 nan 0.000 0.448 233 I N 0.606 121.215 120.570 0.065 0.000 2.304 233 I HA 0.122 4.291 4.170 -0.001 0.000 0.291 233 I C 1.230 177.364 176.117 0.029 0.000 1.018 233 I CA 0.093 61.425 61.300 0.054 0.000 1.260 233 I CB 1.073 39.068 38.000 -0.009 0.000 1.390 233 I HN -0.130 nan 8.210 nan 0.000 0.475 234 T N 3.721 118.295 114.554 0.034 0.000 2.925 234 T HA 0.044 4.394 4.350 -0.001 0.000 0.245 234 T C 0.809 175.488 174.700 -0.036 0.000 1.025 234 T CA 0.598 62.687 62.100 -0.018 0.000 1.149 234 T CB 0.271 69.127 68.868 -0.020 0.000 0.866 234 T HN 0.734 nan 8.240 nan 0.000 0.437 235 S N 0.107 115.811 115.700 0.006 0.000 2.569 235 S HA 0.774 5.243 4.470 -0.001 0.000 0.280 235 S C -1.325 173.307 174.600 0.054 0.000 1.111 235 S CA -1.001 57.210 58.200 0.020 0.000 0.887 235 S CB 1.807 65.021 63.200 0.023 0.000 1.095 235 S HN 0.267 nan 8.310 nan 0.000 0.476 236 I N 0.933 121.551 120.570 0.080 0.000 2.607 236 I HA 0.734 4.903 4.170 -0.001 0.000 0.290 236 I C -0.580 175.680 176.117 0.239 0.000 1.129 236 I CA -0.854 60.522 61.300 0.126 0.000 1.042 236 I CB 2.159 40.141 38.000 -0.030 0.000 1.242 236 I HN 0.993 nan 8.210 nan 0.000 0.421 237 A N 4.442 127.423 122.820 0.269 0.000 2.449 237 A HA 1.017 5.337 4.320 -0.001 0.000 0.302 237 A C -1.179 176.510 177.584 0.176 0.000 1.048 237 A CA -0.426 51.748 52.037 0.228 0.000 0.708 237 A CB 1.958 21.021 19.000 0.105 0.000 1.274 237 A HN 0.983 nan 8.150 nan 0.000 0.410 238 A N 1.196 124.077 122.820 0.102 0.000 2.612 238 A HA 0.822 5.141 4.320 -0.001 0.000 0.293 238 A C -0.735 176.684 177.584 -0.275 0.000 1.075 238 A CA -0.634 51.330 52.037 -0.121 0.000 0.680 238 A CB 1.145 20.098 19.000 -0.079 0.000 1.279 238 A HN 1.046 nan 8.150 nan 0.000 0.411 239 R N 0.572 120.904 120.500 -0.279 0.000 2.346 239 R HA 0.618 4.957 4.340 -0.001 0.000 0.311 239 R C -1.687 174.430 176.300 -0.306 0.000 0.983 239 R CA -0.423 55.547 56.100 -0.216 0.000 0.880 239 R CB 0.427 30.683 30.300 -0.073 0.000 1.100 239 R HN 0.518 nan 8.270 nan 0.000 0.453 240 F N 3.528 123.469 119.950 -0.015 0.000 2.413 240 F HA 0.152 4.679 4.527 -0.001 0.000 0.359 240 F C 1.502 177.243 175.800 -0.098 0.000 1.122 240 F CA -0.131 57.842 58.000 -0.045 0.000 1.160 240 F CB 1.571 40.534 39.000 -0.060 0.000 1.146 240 F HN 0.647 nan 8.300 nan 0.000 0.514 241 T N -0.828 113.748 114.554 0.036 0.000 3.046 241 T HA 0.271 4.621 4.350 -0.001 0.000 0.242 241 T C 0.483 175.149 174.700 -0.058 0.000 1.018 241 T CA 0.110 62.199 62.100 -0.018 0.000 1.131 241 T CB 0.263 69.130 68.868 -0.001 0.000 0.904 241 T HN 0.331 nan 8.240 nan 0.000 0.459 242 K N 1.332 121.721 120.400 -0.018 0.000 2.512 242 K HA 0.551 4.871 4.320 -0.001 0.000 0.263 242 K C -3.175 173.402 176.600 -0.039 0.000 0.966 242 K CA -2.323 53.954 56.287 -0.017 0.000 0.851 242 K CB 2.275 34.788 32.500 0.022 0.000 1.395 242 K HN -0.012 nan 8.250 nan 0.000 0.440 243 P HA 0.204 nan 4.420 nan 0.000 0.274 243 P C -0.873 176.238 177.300 -0.316 0.000 1.237 243 P CA -0.556 62.391 63.100 -0.255 0.000 0.793 243 P CB 0.678 32.118 31.700 -0.433 0.000 0.977 244 V N 1.630 121.308 119.914 -0.393 0.000 2.715 244 V HA 0.425 4.545 4.120 -0.001 0.000 0.310 244 V C -0.301 175.486 176.094 -0.512 0.000 1.054 244 V CA -0.423 61.699 62.300 -0.297 0.000 0.928 244 V CB 1.129 32.883 31.823 -0.115 0.000 1.007 244 V HN 0.333 nan 8.190 nan 0.000 0.437 245 F N 3.922 123.848 119.950 -0.040 0.000 2.422 245 F HA 0.554 5.080 4.527 -0.001 0.000 0.333 245 F C -2.089 173.701 175.800 -0.017 0.000 1.095 245 F CA -2.716 55.261 58.000 -0.038 0.000 1.038 245 F CB 1.225 40.211 39.000 -0.024 0.000 1.156 245 F HN 0.277 nan 8.300 nan 0.000 0.483 246 P HA 0.215 nan 4.420 nan 0.000 0.268 246 P C 0.686 178.046 177.300 0.101 0.000 1.204 246 P CA 0.649 63.806 63.100 0.095 0.000 0.768 246 P CB 0.773 32.527 31.700 0.091 0.000 0.842 247 G N 1.689 110.529 108.800 0.066 0.000 2.278 247 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.210 247 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.210 247 G C 0.002 174.932 174.900 0.049 0.000 1.000 247 G CA -0.407 44.724 45.100 0.053 0.000 0.635 247 G HN 0.539 nan 8.290 nan 0.000 0.495 248 E N 1.022 121.263 120.200 0.068 0.000 2.373 248 E HA 0.484 4.833 4.350 -0.001 0.000 0.263 248 E C -0.315 176.305 176.600 0.033 0.000 1.073 248 E CA 0.117 56.554 56.400 0.061 0.000 0.894 248 E CB 0.788 30.547 29.700 0.097 0.000 1.008 248 E HN 0.102 nan 8.360 nan 0.000 0.420 249 T N 2.585 117.154 114.554 0.024 0.000 2.767 249 T HA 0.302 4.652 4.350 -0.001 0.000 0.288 249 T C -0.110 174.595 174.700 0.008 0.000 0.963 249 T CA -0.500 61.605 62.100 0.008 0.000 1.019 249 T CB 0.218 69.088 68.868 0.003 0.000 0.923 249 T HN 0.196 nan 8.240 nan 0.000 0.468 250 L N 3.194 124.416 121.223 -0.003 0.000 2.255 250 L HA 0.361 4.700 4.340 -0.001 0.000 0.289 250 L C 0.470 177.334 176.870 -0.010 0.000 1.046 250 L CA -0.465 54.374 54.840 -0.001 0.000 0.816 250 L CB 1.015 43.069 42.059 -0.007 0.000 1.197 250 L HN 0.549 nan 8.230 nan 0.000 0.427 251 S N 1.592 117.291 115.700 -0.001 0.000 2.410 251 S HA 0.280 4.750 4.470 -0.001 0.000 0.304 251 S C 0.100 174.704 174.600 0.006 0.000 1.095 251 S CA -0.480 57.713 58.200 -0.011 0.000 1.089 251 S CB 0.743 63.936 63.200 -0.012 0.000 0.968 251 S HN 0.497 nan 8.310 nan 0.000 0.480 252 T N 3.863 118.409 114.554 -0.014 0.000 2.738 252 T HA 0.358 4.708 4.350 -0.001 0.000 0.298 252 T C 0.218 174.908 174.700 -0.016 0.000 0.962 252 T CA -0.583 61.528 62.100 0.017 0.000 0.972 252 T CB 0.338 69.172 68.868 -0.057 0.000 0.928 252 T HN 0.467 nan 8.240 nan 0.000 0.474 253 V N 3.150 123.085 119.914 0.035 0.000 2.407 253 V HA 0.702 4.822 4.120 -0.001 0.000 0.278 253 V C -0.262 175.766 176.094 -0.110 0.000 1.037 253 V CA -0.848 61.369 62.300 -0.138 0.000 0.900 253 V CB 0.499 32.206 31.823 -0.194 0.000 0.983 253 V HN 0.756 nan 8.190 nan 0.000 0.459 254 I N 4.140 124.517 120.570 -0.321 0.000 2.689 254 I HA 0.556 4.726 4.170 -0.001 0.000 0.299 254 I C -0.917 175.052 176.117 -0.247 0.000 1.059 254 I CA -0.448 60.816 61.300 -0.060 0.000 1.055 254 I CB 2.599 40.558 38.000 -0.068 0.000 1.243 254 I HN 0.568 nan 8.210 nan 0.000 0.425 255 W N 4.182 125.557 121.300 0.124 0.000 2.647 255 W HA 0.440 5.100 4.660 -0.001 0.000 0.328 255 W C -0.453 176.106 176.519 0.066 0.000 1.018 255 W CA -0.758 56.644 57.345 0.094 0.000 1.245 255 W CB 1.862 31.387 29.460 0.108 0.000 1.356 255 W HN 0.320 nan 8.180 nan 0.000 0.443 256 R N 1.159 121.797 120.500 0.231 0.000 2.401 256 R HA 0.132 4.471 4.340 -0.001 0.000 0.299 256 R C 1.426 177.836 176.300 0.183 0.000 1.064 256 R CA 0.609 56.827 56.100 0.197 0.000 1.000 256 R CB 1.048 31.440 30.300 0.155 0.000 0.973 256 R HN 0.500 nan 8.270 nan 0.000 0.438 257 T N -1.042 113.603 114.554 0.151 0.000 3.038 257 T HA 0.084 4.434 4.350 -0.001 0.000 0.244 257 T C 0.403 175.138 174.700 0.059 0.000 1.016 257 T CA -0.119 62.035 62.100 0.089 0.000 1.098 257 T CB 0.455 69.345 68.868 0.036 0.000 0.954 257 T HN 0.588 nan 8.240 nan 0.000 0.469 258 E N 1.169 121.403 120.200 0.057 0.000 2.378 258 E HA 0.373 4.722 4.350 -0.001 0.000 0.283 258 E C -3.213 173.383 176.600 -0.008 0.000 0.979 258 E CA -2.229 54.182 56.400 0.018 0.000 0.795 258 E CB 1.879 31.578 29.700 -0.001 0.000 1.221 258 E HN -0.078 nan 8.360 nan 0.000 0.428 259 P HA 0.021 nan 4.420 nan 0.000 0.259 259 P C 0.485 177.666 177.300 -0.197 0.000 1.163 259 P CA 1.901 64.950 63.100 -0.085 0.000 0.760 259 P CB 0.310 31.970 31.700 -0.066 0.000 0.762 260 G N 1.928 110.455 108.800 -0.456 0.000 2.148 260 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 260 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 260 G C 0.049 174.639 174.900 -0.518 0.000 0.981 260 G CA -0.340 44.281 45.100 -0.798 0.000 0.670 260 G HN 0.611 nan 8.290 nan 0.000 0.528 261 R N -0.535 119.883 120.500 -0.136 0.000 2.651 261 R HA 0.842 5.181 4.340 -0.001 0.000 0.278 261 R C -0.316 176.148 176.300 0.274 0.000 1.010 261 R CA 0.100 56.264 56.100 0.107 0.000 0.896 261 R CB 2.084 32.402 30.300 0.030 0.000 1.211 261 R HN 1.028 nan 8.270 nan 0.000 0.456 262 A N 1.139 124.112 122.820 0.256 0.000 2.602 262 A HA 0.744 5.064 4.320 -0.001 0.000 0.290 262 A C -1.012 176.672 177.584 0.167 0.000 1.114 262 A CA -0.664 51.506 52.037 0.221 0.000 0.683 262 A CB 1.661 20.793 19.000 0.219 0.000 1.281 262 A HN 0.466 nan 8.150 nan 0.000 0.416 263 V N -1.462 118.552 119.914 0.167 0.000 3.001 263 V HA 1.028 5.147 4.120 -0.001 0.000 0.314 263 V C -0.601 175.784 176.094 0.484 0.000 1.099 263 V CA -0.755 61.579 62.300 0.056 0.000 0.989 263 V CB 1.220 32.670 31.823 -0.621 0.000 1.040 263 V HN 1.920 nan 8.190 nan 0.000 0.434 264 F N -0.369 119.806 119.950 0.375 0.000 2.713 264 F HA 0.911 5.438 4.527 -0.001 0.000 0.311 264 F C -0.911 175.229 175.800 0.565 0.000 1.141 264 F CA -1.173 57.165 58.000 0.564 0.000 0.939 264 F CB 1.746 40.887 39.000 0.235 0.000 1.325 264 F HN 0.639 nan 8.300 nan 0.000 0.453 265 R N 0.375 121.198 120.500 0.539 0.000 2.837 265 R HA 0.736 5.076 4.340 -0.001 0.000 0.271 265 R C -1.492 175.011 176.300 0.339 0.000 0.993 265 R CA -1.231 55.009 56.100 0.232 0.000 0.931 265 R CB 2.545 32.900 30.300 0.091 0.000 1.206 265 R HN 0.828 nan 8.270 nan 0.000 0.474 266 T N 1.713 116.398 114.554 0.219 0.000 2.829 266 T HA 0.409 4.758 4.350 -0.001 0.000 0.280 266 T C -0.758 173.989 174.700 0.079 0.000 0.999 266 T CA -0.798 61.395 62.100 0.155 0.000 0.983 266 T CB 1.685 70.651 68.868 0.162 0.000 0.968 266 T HN 0.493 nan 8.240 nan 0.000 0.446 267 E N 0.786 121.019 120.200 0.056 0.000 2.433 267 E HA 0.652 5.002 4.350 -0.001 0.000 0.273 267 E C -1.438 175.181 176.600 0.032 0.000 0.950 267 E CA -1.111 55.311 56.400 0.038 0.000 0.796 267 E CB 2.081 31.800 29.700 0.031 0.000 1.330 267 E HN 0.228 nan 8.360 nan 0.000 0.455 268 V N 1.468 121.402 119.914 0.034 0.000 2.350 268 V HA 0.449 4.568 4.120 -0.001 0.000 0.285 268 V C -0.024 176.088 176.094 0.030 0.000 1.014 268 V CA -0.817 61.504 62.300 0.035 0.000 0.831 268 V CB 1.073 32.928 31.823 0.053 0.000 1.000 268 V HN 0.833 nan 8.190 nan 0.000 0.433 269 A N 4.183 127.014 122.820 0.019 0.000 2.565 269 A HA 0.517 4.837 4.320 -0.001 0.000 0.237 269 A C 1.045 178.640 177.584 0.018 0.000 1.053 269 A CA 0.759 52.803 52.037 0.013 0.000 0.755 269 A CB 0.033 19.035 19.000 0.003 0.000 0.980 269 A HN 1.109 nan 8.150 nan 0.000 0.506 276 A N 1.865 124.694 122.820 0.016 0.000 2.371 276 A HA 0.709 5.029 4.320 -0.001 0.000 0.257 276 A C 0.495 178.093 177.584 0.022 0.000 1.089 276 A CA -0.088 51.961 52.037 0.019 0.000 0.794 276 A CB 0.448 19.458 19.000 0.016 0.000 1.029 276 A HN 0.647 nan 8.150 nan 0.000 0.488 277 R N 2.631 123.150 120.500 0.030 0.000 2.207 277 R HA 0.439 4.779 4.340 -0.001 0.000 0.334 277 R C -1.252 175.064 176.300 0.027 0.000 1.013 277 R CA -0.371 55.750 56.100 0.035 0.000 0.858 277 R CB 0.643 30.976 30.300 0.055 0.000 1.094 277 R HN 0.504 nan 8.270 nan 0.000 0.457 278 V N 6.365 126.288 119.914 0.014 0.000 2.508 278 V HA 0.012 4.132 4.120 -0.001 0.000 0.281 278 V C 1.272 177.371 176.094 0.009 0.000 1.041 278 V CA 0.013 62.315 62.300 0.003 0.000 1.016 278 V CB 1.307 33.115 31.823 -0.026 0.000 0.984 278 V HN 0.786 nan 8.190 nan 0.000 0.478 279 V N 3.180 123.104 119.914 0.017 0.000 3.455 279 V HA 0.438 4.558 4.120 -0.001 0.000 0.250 279 V C 0.352 176.456 176.094 0.018 0.000 1.230 279 V CA 0.378 62.693 62.300 0.025 0.000 1.105 279 V CB 0.003 31.848 31.823 0.035 0.000 0.850 279 V HN 0.511 nan 8.190 nan 0.000 0.461 280 L N 1.684 122.906 121.223 -0.002 0.000 2.381 280 L HA 0.757 5.097 4.340 -0.001 0.000 0.274 280 L C -1.124 175.681 176.870 -0.108 0.000 0.988 280 L CA -0.216 54.578 54.840 -0.076 0.000 0.824 280 L CB 1.912 43.968 42.059 -0.004 0.000 1.263 280 L HN 0.125 nan 8.230 nan 0.000 0.410 281 D N 1.119 121.421 120.400 -0.163 0.000 2.493 281 D HA 0.228 4.867 4.640 -0.001 0.000 0.239 281 D C -0.559 175.643 176.300 -0.164 0.000 1.049 281 D CA -0.063 53.843 54.000 -0.157 0.000 1.008 281 D CB 1.988 42.719 40.800 -0.116 0.000 1.398 281 D HN 0.520 nan 8.370 nan 0.000 0.513 282 D N 0.071 120.456 120.400 -0.026 0.000 2.751 282 D HA -0.129 4.510 4.640 -0.001 0.000 0.233 282 D C 0.259 176.463 176.300 -0.160 0.000 1.149 282 D CA 1.041 55.077 54.000 0.059 0.000 0.682 282 D CB -1.451 39.352 40.800 0.006 0.000 1.068 282 D HN 0.432 nan 8.370 nan 0.000 0.429 283 G N -0.335 108.202 108.800 -0.439 0.000 2.406 283 G HA2 0.515 4.475 3.960 -0.001 0.000 0.251 283 G HA3 0.515 4.475 3.960 -0.001 0.000 0.251 283 G C -0.087 174.583 174.900 -0.383 0.000 1.271 283 G CA 0.345 44.778 45.100 -1.112 0.000 0.859 283 G HN 0.468 nan 8.290 nan 0.000 0.540 284 A N 1.436 124.255 122.820 -0.002 0.000 2.422 284 A HA 0.745 5.065 4.320 -0.001 0.000 0.302 284 A C -0.891 176.839 177.584 0.243 0.000 1.041 284 A CA -0.513 51.585 52.037 0.102 0.000 0.708 284 A CB 2.007 21.013 19.000 0.010 0.000 1.257 284 A HN 1.203 nan 8.150 nan 0.000 0.414 285 V N 1.498 121.544 119.914 0.220 0.000 2.760 285 V HA 0.531 4.651 4.120 -0.001 0.000 0.309 285 V C -0.504 175.708 176.094 0.197 0.000 1.077 285 V CA -0.647 61.771 62.300 0.197 0.000 0.910 285 V CB 1.817 33.734 31.823 0.157 0.000 1.008 285 V HN 0.961 nan 8.190 nan 0.000 0.424 286 E N 3.208 123.504 120.200 0.160 0.000 2.199 286 E HA 0.726 5.075 4.350 -0.001 0.000 0.269 286 E C -1.679 175.038 176.600 0.195 0.000 0.899 286 E CA -0.650 55.827 56.400 0.129 0.000 0.772 286 E CB 2.486 32.210 29.700 0.040 0.000 1.155 286 E HN 0.777 nan 8.360 nan 0.000 0.408 287 Y N -1.782 118.515 120.300 -0.006 0.000 2.609 287 Y HA 0.571 5.121 4.550 -0.001 0.000 0.336 287 Y C -1.433 174.465 175.900 -0.004 0.000 1.129 287 Y CA -1.399 56.694 58.100 -0.010 0.000 1.040 287 Y CB 0.675 39.126 38.460 -0.015 0.000 1.310 287 Y HN 0.182 nan 8.280 nan 0.000 0.460 288 V N 3.510 123.448 119.914 0.041 0.000 2.406 288 V HA 0.662 4.782 4.120 -0.001 0.000 0.272 288 V C 0.769 176.895 176.094 0.054 0.000 1.043 288 V CA -0.081 62.203 62.300 -0.026 0.000 0.915 288 V CB 0.461 32.297 31.823 0.021 0.000 0.988 288 V HN 1.073 nan 8.190 nan 0.000 0.466 289 A N 0.000 122.799 122.820 -0.036 0.000 2.254 289 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 289 A CA 0.000 52.073 52.037 0.059 0.000 0.836 289 A CB 0.000 19.003 19.000 0.006 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486