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 2onk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFLKVRAEKR LGNFRLNVDF EMGRDYCVLL GPTGAGKSVF LELIAGIVKP DATA SEQUENCE DRGEVRLNGA DITPLPPERR GIGFVPQDYA LFPHLSVYRN IAYGLRNVER DATA SEQUENCE VERDRRVREM AEKLGIAHLL DRKPARLSGG ERQRVALARA LVIQPRLLLL DATA SEQUENCE DEPLSAVDLK TKGVLMEELR FVQREFDVPI LHVTHDLIEA AMLADEVAVM DATA SEQUENCE LNGRIVEKGK LKELFSAKNG EVAEFLSARN LLLKVSKILD 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 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 F N 3.178 123.116 119.950 -0.021 0.000 2.095 2 F HA 0.017 4.546 4.527 0.003 0.000 0.298 2 F C 0.441 176.244 175.800 0.005 0.000 1.104 2 F CA 1.638 59.635 58.000 -0.004 0.000 1.232 2 F CB 0.316 39.319 39.000 0.005 0.000 0.987 2 F HN 0.510 nan 8.300 nan 0.000 0.475 3 L N 1.341 122.513 121.223 -0.084 0.000 2.349 3 L HA 0.407 4.749 4.340 0.003 0.000 0.278 3 L C -1.144 175.697 176.870 -0.048 0.000 0.996 3 L CA -0.488 54.259 54.840 -0.156 0.000 0.825 3 L CB 1.454 43.471 42.059 -0.069 0.000 1.243 3 L HN -0.101 nan 8.230 nan 0.000 0.412 4 K N 4.356 124.734 120.400 -0.035 0.000 2.270 4 K HA 0.808 5.130 4.320 0.003 0.000 0.255 4 K C -1.587 175.057 176.600 0.074 0.000 0.936 4 K CA -0.893 55.401 56.287 0.011 0.000 0.809 4 K CB 2.681 35.174 32.500 -0.011 0.000 1.131 4 K HN 0.409 nan 8.250 nan 0.000 0.427 5 V N 3.098 123.114 119.914 0.170 0.000 2.532 5 V HA 0.342 4.464 4.120 0.003 0.000 0.294 5 V C -0.900 175.309 176.094 0.193 0.000 1.036 5 V CA -0.790 61.620 62.300 0.183 0.000 0.876 5 V CB 1.568 33.548 31.823 0.263 0.000 1.012 5 V HN 0.715 nan 8.190 nan 0.000 0.432 6 R N 3.819 124.385 120.500 0.109 0.000 2.435 6 R HA 0.854 5.196 4.340 0.003 0.000 0.308 6 R C -0.848 175.491 176.300 0.064 0.000 0.975 6 R CA -0.029 56.125 56.100 0.089 0.000 0.867 6 R CB 1.620 31.953 30.300 0.056 0.000 1.171 6 R HN 0.890 nan 8.270 nan 0.000 0.470 7 A N 3.639 126.502 122.820 0.071 0.000 2.597 7 A HA 0.424 4.745 4.320 0.003 0.000 0.292 7 A C -1.621 175.986 177.584 0.037 0.000 1.057 7 A CA -0.907 51.157 52.037 0.044 0.000 0.674 7 A CB 1.636 20.658 19.000 0.036 0.000 1.278 7 A HN 0.735 nan 8.150 nan 0.000 0.416 8 E N 0.149 120.358 120.200 0.014 0.000 2.227 8 E HA 0.659 5.011 4.350 0.003 0.000 0.268 8 E C -1.062 175.536 176.600 -0.003 0.000 0.907 8 E CA -0.878 55.519 56.400 -0.005 0.000 0.786 8 E CB 2.245 31.934 29.700 -0.018 0.000 1.191 8 E HN 0.430 nan 8.360 nan 0.000 0.411 9 K N 1.684 122.075 120.400 -0.015 0.000 2.550 9 K HA 0.298 4.620 4.320 0.003 0.000 0.252 9 K C -1.745 174.847 176.600 -0.013 0.000 0.943 9 K CA -0.555 55.734 56.287 0.004 0.000 0.806 9 K CB 1.650 34.175 32.500 0.043 0.000 1.289 9 K HN 0.402 nan 8.250 nan 0.000 0.435 10 R N 4.746 125.249 120.500 0.004 0.000 2.393 10 R HA 0.611 4.953 4.340 0.003 0.000 0.310 10 R C -1.092 175.244 176.300 0.060 0.000 0.968 10 R CA -0.610 55.495 56.100 0.008 0.000 0.867 10 R CB 0.722 31.020 30.300 -0.003 0.000 1.124 10 R HN 0.645 nan 8.270 nan 0.000 0.450 11 L N 5.498 126.788 121.223 0.112 0.000 2.563 11 L HA 0.331 4.673 4.340 0.003 0.000 0.259 11 L C 0.448 177.404 176.870 0.143 0.000 1.034 11 L CA -0.306 54.614 54.840 0.134 0.000 0.899 11 L CB 1.572 43.743 42.059 0.187 0.000 1.159 11 L HN 1.116 nan 8.230 nan 0.000 0.456 12 G N 2.440 111.290 108.800 0.084 0.000 2.531 12 G HA2 -0.312 3.650 3.960 0.003 0.000 0.274 12 G HA3 -0.312 3.650 3.960 0.003 0.000 0.274 12 G C 0.441 175.389 174.900 0.080 0.000 1.159 12 G CA 0.293 45.436 45.100 0.072 0.000 0.969 12 G HN 0.602 nan 8.290 nan 0.000 0.554 13 N N 0.600 119.357 118.700 0.095 0.000 2.370 13 N HA 0.189 4.931 4.740 0.003 0.000 0.198 13 N C -0.062 175.530 175.510 0.136 0.000 1.156 13 N CA 0.395 53.496 53.050 0.084 0.000 0.839 13 N CB 0.199 38.728 38.487 0.069 0.000 0.989 13 N HN 0.307 nan 8.380 nan 0.000 0.468 14 F N 1.583 121.530 119.950 -0.005 0.000 2.420 14 F HA 0.396 4.925 4.527 0.004 0.000 0.342 14 F C -0.099 175.699 175.800 -0.004 0.000 1.113 14 F CA -0.981 57.016 58.000 -0.006 0.000 1.059 14 F CB 0.849 39.846 39.000 -0.006 0.000 1.128 14 F HN -0.282 nan 8.300 nan 0.000 0.475 15 R N 6.585 126.606 120.500 -0.798 0.000 2.513 15 R HA 0.477 4.819 4.340 0.003 0.000 0.301 15 R C -1.556 174.265 176.300 -0.798 0.000 0.968 15 R CA -0.910 54.847 56.100 -0.570 0.000 0.872 15 R CB 2.110 32.231 30.300 -0.298 0.000 1.177 15 R HN 0.699 nan 8.270 nan 0.000 0.444 16 L N 4.461 125.410 121.223 -0.457 0.000 2.313 16 L HA 0.405 4.747 4.340 0.003 0.000 0.273 16 L C -1.092 175.716 176.870 -0.104 0.000 1.028 16 L CA -0.544 54.142 54.840 -0.256 0.000 0.871 16 L CB 0.604 42.662 42.059 -0.002 0.000 1.242 16 L HN 0.777 nan 8.230 nan 0.000 0.434 17 N N 4.372 123.009 118.700 -0.103 0.000 2.524 17 N HA 0.517 5.258 4.740 0.003 0.000 0.261 17 N C -0.988 174.514 175.510 -0.012 0.000 0.998 17 N CA -0.771 52.254 53.050 -0.042 0.000 0.915 17 N CB 2.029 40.483 38.487 -0.055 0.000 1.187 17 N HN 0.223 nan 8.380 nan 0.000 0.507 18 V N -0.884 119.058 119.914 0.048 0.000 2.815 18 V HA 0.649 4.771 4.120 0.003 0.000 0.314 18 V C -0.814 175.352 176.094 0.120 0.000 1.064 18 V CA -0.728 61.619 62.300 0.078 0.000 0.952 18 V CB 2.039 33.951 31.823 0.148 0.000 1.020 18 V HN 0.748 nan 8.190 nan 0.000 0.439 19 D N 2.167 122.645 120.400 0.129 0.000 2.402 19 D HA 0.401 5.043 4.640 0.003 0.000 0.252 19 D C -2.030 174.403 176.300 0.223 0.000 1.294 19 D CA -0.111 53.971 54.000 0.137 0.000 0.948 19 D CB 1.676 42.519 40.800 0.071 0.000 1.202 19 D HN 0.612 nan 8.370 nan 0.000 0.561 20 F N 2.882 122.884 119.950 0.086 0.000 2.562 20 F HA 0.383 4.912 4.527 0.004 0.000 0.319 20 F C -0.847 175.013 175.800 0.100 0.000 1.154 20 F CA -0.542 57.521 58.000 0.104 0.000 0.931 20 F CB 1.524 40.652 39.000 0.214 0.000 1.198 20 F HN 0.058 nan 8.300 nan 0.000 0.444 21 E N 6.332 126.225 120.200 -0.512 0.000 2.212 21 E HA 0.575 4.927 4.350 0.003 0.000 0.270 21 E C -1.212 174.881 176.600 -0.845 0.000 0.956 21 E CA -1.182 54.948 56.400 -0.449 0.000 0.825 21 E CB 2.812 32.379 29.700 -0.221 0.000 1.167 21 E HN 0.741 nan 8.360 nan 0.000 0.400 22 M N 0.514 119.828 119.600 -0.477 0.000 2.421 22 M HA 0.488 4.970 4.480 0.003 0.000 0.287 22 M C -0.464 175.821 176.300 -0.024 0.000 1.183 22 M CA -0.383 54.725 55.300 -0.320 0.000 0.916 22 M CB 1.931 34.439 32.600 -0.154 0.000 1.701 22 M HN 0.558 nan 8.290 nan 0.000 0.470 23 G N 1.767 110.584 108.800 0.028 0.000 2.468 23 G HA2 0.283 4.245 3.960 0.003 0.000 0.264 23 G HA3 0.283 4.245 3.960 0.003 0.000 0.264 23 G C -0.197 174.785 174.900 0.136 0.000 1.460 23 G CA -0.421 44.723 45.100 0.073 0.000 1.060 23 G HN 0.828 nan 8.290 nan 0.000 0.543 24 R N -0.571 119.950 120.500 0.035 0.000 2.629 24 R HA 0.248 4.590 4.340 0.003 0.000 0.386 24 R C -0.417 175.847 176.300 -0.060 0.000 1.071 24 R CA 0.128 56.161 56.100 -0.113 0.000 1.104 24 R CB 0.030 30.180 30.300 -0.249 0.000 1.370 24 R HN 0.673 nan 8.270 nan 0.000 0.574 25 D N -1.894 118.526 120.400 0.032 0.000 2.602 25 D HA 0.011 4.653 4.640 0.003 0.000 0.228 25 D C -0.872 175.503 176.300 0.125 0.000 1.202 25 D CA -0.508 53.536 54.000 0.074 0.000 1.084 25 D CB 0.076 40.930 40.800 0.090 0.000 1.204 25 D HN -0.005 nan 8.370 nan 0.000 0.629 26 Y N -0.055 120.286 120.300 0.069 0.000 2.676 26 Y HA 0.350 4.902 4.550 0.003 0.000 0.338 26 Y C -0.379 175.585 175.900 0.108 0.000 1.057 26 Y CA -1.121 57.033 58.100 0.090 0.000 1.314 26 Y CB 0.479 38.979 38.460 0.066 0.000 1.164 26 Y HN 0.454 nan 8.280 nan 0.000 0.509 27 C N 4.569 124.053 119.300 0.307 0.000 2.443 27 C HA 0.811 5.273 4.460 0.003 0.000 0.369 27 C C -0.522 174.696 174.990 0.380 0.000 1.241 27 C CA -0.201 59.011 59.018 0.323 0.000 2.413 27 C CB 0.319 28.270 27.740 0.351 0.000 2.451 27 C HN 0.586 nan 8.230 nan 0.000 0.595 28 V N 5.590 125.694 119.914 0.316 0.000 2.653 28 V HA 0.300 4.421 4.120 0.003 0.000 0.298 28 V C -0.500 175.716 176.094 0.204 0.000 1.097 28 V CA -0.303 62.171 62.300 0.291 0.000 0.908 28 V CB 1.487 33.445 31.823 0.225 0.000 1.024 28 V HN 0.879 nan 8.190 nan 0.000 0.435 29 L N 3.807 125.128 121.223 0.164 0.000 2.272 29 L HA 0.808 5.150 4.340 0.003 0.000 0.289 29 L C -0.703 176.207 176.870 0.067 0.000 1.032 29 L CA -0.393 54.487 54.840 0.066 0.000 0.810 29 L CB 1.262 43.273 42.059 -0.080 0.000 1.205 29 L HN 0.404 nan 8.230 nan 0.000 0.422 30 L N 3.841 125.102 121.223 0.063 0.000 2.375 30 L HA 0.885 5.227 4.340 0.003 0.000 0.271 30 L C 0.571 177.378 176.870 -0.104 0.000 1.107 30 L CA -0.084 54.821 54.840 0.108 0.000 0.806 30 L CB 1.523 43.755 42.059 0.289 0.000 1.146 30 L HN 0.974 nan 8.230 nan 0.000 0.447 31 G N 2.419 111.155 108.800 -0.108 0.000 2.498 31 G HA2 0.374 4.336 3.960 0.003 0.000 0.301 31 G HA3 0.374 4.336 3.960 0.003 0.000 0.301 31 G C -3.211 171.643 174.900 -0.078 0.000 1.577 31 G CA -0.740 44.172 45.100 -0.312 0.000 0.868 31 G HN 0.230 nan 8.290 nan 0.000 0.599 32 P HA 0.268 nan 4.420 nan 0.000 0.272 32 P C 0.531 177.842 177.300 0.018 0.000 1.254 32 P CA 0.033 63.194 63.100 0.101 0.000 0.795 32 P CB 0.444 32.192 31.700 0.080 0.000 1.022 33 T N 0.725 115.264 114.554 -0.024 0.000 2.888 33 T HA 0.378 4.730 4.350 0.003 0.000 0.301 33 T C 1.044 175.700 174.700 -0.073 0.000 1.001 33 T CA 1.412 63.458 62.100 -0.089 0.000 1.147 33 T CB -0.663 68.120 68.868 -0.142 0.000 0.931 33 T HN 0.798 nan 8.240 nan 0.000 0.541 34 G N 2.106 110.847 108.800 -0.099 0.000 2.142 34 G HA2 -0.110 3.852 3.960 0.003 0.000 0.225 34 G HA3 -0.110 3.852 3.960 0.003 0.000 0.225 34 G C 0.666 175.504 174.900 -0.103 0.000 1.015 34 G CA 0.087 45.103 45.100 -0.139 0.000 0.716 34 G HN 0.997 nan 8.290 nan 0.000 0.508 35 A N -0.735 122.051 122.820 -0.058 0.000 2.220 35 A HA 0.635 4.957 4.320 0.003 0.000 0.211 35 A C 2.351 180.015 177.584 0.133 0.000 1.176 35 A CA 1.807 53.857 52.037 0.023 0.000 0.834 35 A CB -0.058 18.911 19.000 -0.052 0.000 0.868 35 A HN 2.418 nan 8.150 nan 0.000 0.488 36 G N -0.519 108.292 108.800 0.019 0.000 2.168 36 G HA2 -0.222 3.739 3.960 0.003 0.000 0.197 36 G HA3 -0.222 3.739 3.960 0.003 0.000 0.197 36 G C 0.845 175.817 174.900 0.120 0.000 0.997 36 G CA 0.554 45.739 45.100 0.142 0.000 0.658 36 G HN 0.434 nan 8.290 nan 0.000 0.513 37 K N 0.874 121.300 120.400 0.043 0.000 2.032 37 K HA -0.032 4.290 4.320 0.003 0.000 0.209 37 K C 2.667 179.350 176.600 0.139 0.000 1.048 37 K CA 1.901 58.229 56.287 0.069 0.000 0.927 37 K CB -0.265 32.251 32.500 0.026 0.000 0.712 37 K HN 0.320 nan 8.250 nan 0.000 0.441 38 S N 0.553 116.298 115.700 0.076 0.000 2.383 38 S HA -0.118 4.354 4.470 0.003 0.000 0.227 38 S C 2.199 176.867 174.600 0.114 0.000 1.026 38 S CA 1.420 59.673 58.200 0.088 0.000 0.981 38 S CB -0.360 62.862 63.200 0.036 0.000 0.818 38 S HN 0.305 nan 8.310 nan 0.000 0.472 39 V N -0.292 119.682 119.914 0.100 0.000 2.427 39 V HA -0.064 4.058 4.120 0.003 0.000 0.248 39 V C 1.885 178.057 176.094 0.130 0.000 1.051 39 V CA 1.450 63.812 62.300 0.102 0.000 1.048 39 V CB -1.273 30.630 31.823 0.133 0.000 0.666 39 V HN 0.368 nan 8.190 nan 0.000 0.456 40 F N 1.255 121.222 119.950 0.029 0.000 2.063 40 F HA -0.182 4.347 4.527 0.003 0.000 0.298 40 F C 2.090 177.885 175.800 -0.009 0.000 1.109 40 F CA 2.088 60.082 58.000 -0.009 0.000 1.212 40 F CB -0.407 38.558 39.000 -0.058 0.000 0.973 40 F HN 0.075 nan 8.300 nan 0.000 0.480 41 L N -0.105 121.134 121.223 0.026 0.000 2.083 41 L HA -0.202 4.140 4.340 0.003 0.000 0.209 41 L C 2.343 179.207 176.870 -0.010 0.000 1.083 41 L CA 1.741 56.581 54.840 -0.000 0.000 0.752 41 L CB -0.849 41.340 42.059 0.217 0.000 0.899 41 L HN 0.247 nan 8.230 nan 0.000 0.433 42 E N -0.029 120.162 120.200 -0.015 0.000 2.204 42 E HA -0.207 4.145 4.350 0.003 0.000 0.194 42 E C 2.277 178.770 176.600 -0.178 0.000 0.989 42 E CA 0.672 56.972 56.400 -0.168 0.000 0.824 42 E CB 0.041 29.674 29.700 -0.111 0.000 0.756 42 E HN 0.474 nan 8.360 nan 0.000 0.477 43 L N 0.829 121.957 121.223 -0.157 0.000 1.988 43 L HA -0.183 4.158 4.340 0.003 0.000 0.207 43 L C 2.291 179.035 176.870 -0.209 0.000 1.071 43 L CA 0.739 55.479 54.840 -0.167 0.000 0.744 43 L CB -0.145 41.810 42.059 -0.173 0.000 0.893 43 L HN 0.156 nan 8.230 nan 0.000 0.433 44 I N 0.293 120.681 120.570 -0.303 0.000 2.118 44 I HA -0.315 3.857 4.170 0.003 0.000 0.241 44 I C 2.870 178.890 176.117 -0.163 0.000 1.070 44 I CA 1.711 62.860 61.300 -0.251 0.000 1.327 44 I CB -1.840 35.994 38.000 -0.277 0.000 1.034 44 I HN 0.268 nan 8.210 nan 0.000 0.405 45 A N 0.279 123.003 122.820 -0.161 0.000 1.958 45 A HA -0.087 4.235 4.320 0.003 0.000 0.221 45 A C 1.994 179.468 177.584 -0.184 0.000 1.178 45 A CA 2.176 54.100 52.037 -0.189 0.000 0.642 45 A CB -1.079 17.655 19.000 -0.444 0.000 0.816 45 A HN 0.811 nan 8.150 nan 0.000 0.453 46 G N -2.097 106.599 108.800 -0.174 0.000 2.164 46 G HA2 -0.174 3.788 3.960 0.003 0.000 0.212 46 G HA3 -0.174 3.788 3.960 0.003 0.000 0.212 46 G C 0.332 175.147 174.900 -0.142 0.000 1.031 46 G CA 0.209 45.230 45.100 -0.132 0.000 0.730 46 G HN 0.573 nan 8.290 nan 0.000 0.501 47 I N -0.258 120.202 120.570 -0.182 0.000 3.974 47 I HA 0.321 4.493 4.170 0.003 0.000 0.334 47 I C 0.040 176.084 176.117 -0.122 0.000 1.437 47 I CA 0.010 61.204 61.300 -0.177 0.000 1.113 47 I CB 0.989 38.814 38.000 -0.291 0.000 1.063 47 I HN 0.021 nan 8.210 nan 0.000 0.400 48 V N 1.022 120.875 119.914 -0.101 0.000 2.739 48 V HA 0.166 4.288 4.120 0.003 0.000 0.293 48 V C -0.546 175.514 176.094 -0.055 0.000 1.199 48 V CA -1.031 61.230 62.300 -0.064 0.000 0.931 48 V CB 2.145 33.938 31.823 -0.049 0.000 1.052 48 V HN 0.084 nan 8.190 nan 0.000 0.441 49 K N 5.966 126.342 120.400 -0.040 0.000 2.218 49 K HA 0.490 4.811 4.320 0.003 0.000 0.276 49 K C -2.419 174.168 176.600 -0.022 0.000 1.022 49 K CA -1.442 54.824 56.287 -0.034 0.000 0.946 49 K CB 1.367 33.850 32.500 -0.029 0.000 1.000 49 K HN 0.397 nan 8.250 nan 0.000 0.468 50 P HA 0.070 nan 4.420 nan 0.000 0.279 50 P C -0.528 176.768 177.300 -0.006 0.000 1.252 50 P CA -0.326 62.769 63.100 -0.008 0.000 0.811 50 P CB 0.925 32.620 31.700 -0.007 0.000 1.035 51 D N 0.503 120.902 120.400 -0.003 0.000 2.084 51 D HA -0.078 4.564 4.640 0.003 0.000 0.196 51 D C 1.062 177.358 176.300 -0.006 0.000 0.985 51 D CA 1.597 55.594 54.000 -0.005 0.000 0.826 51 D CB 0.275 41.072 40.800 -0.005 0.000 0.978 51 D HN 0.392 nan 8.370 nan 0.000 0.456 52 R N -0.553 119.944 120.500 -0.004 0.000 2.795 52 R HA 0.477 4.819 4.340 0.003 0.000 0.275 52 R C -0.224 176.076 176.300 0.000 0.000 0.981 52 R CA 0.105 56.203 56.100 -0.004 0.000 0.917 52 R CB 2.075 32.372 30.300 -0.005 0.000 1.202 52 R HN 0.240 nan 8.270 nan 0.000 0.469 53 G N 1.564 110.364 108.800 0.000 0.000 2.631 53 G HA2 -0.152 3.810 3.960 0.003 0.000 0.504 53 G HA3 -0.152 3.810 3.960 0.003 0.000 0.504 53 G C -1.295 173.605 174.900 -0.000 0.000 1.306 53 G CA -0.106 44.997 45.100 0.005 0.000 0.897 53 G HN 0.792 nan 8.290 nan 0.000 0.520 54 E N -2.616 117.585 120.200 0.002 0.000 2.449 54 E HA 0.681 5.033 4.350 0.003 0.000 0.278 54 E C -1.527 175.067 176.600 -0.009 0.000 0.992 54 E CA -1.166 55.229 56.400 -0.008 0.000 0.807 54 E CB 2.289 31.983 29.700 -0.011 0.000 1.350 54 E HN 0.883 nan 8.360 nan 0.000 0.462 55 V N 1.470 121.367 119.914 -0.028 0.000 2.325 55 V HA 0.367 4.489 4.120 0.003 0.000 0.280 55 V C -0.481 175.580 176.094 -0.055 0.000 1.016 55 V CA -0.576 61.699 62.300 -0.041 0.000 0.818 55 V CB 0.942 32.723 31.823 -0.071 0.000 1.019 55 V HN 0.523 nan 8.190 nan 0.000 0.434 56 R N 3.860 124.329 120.500 -0.051 0.000 2.297 56 R HA 0.649 4.991 4.340 0.003 0.000 0.308 56 R C -0.987 175.233 176.300 -0.133 0.000 1.029 56 R CA -0.664 55.392 56.100 -0.072 0.000 0.929 56 R CB 1.637 31.907 30.300 -0.049 0.000 1.046 56 R HN 0.498 nan 8.270 nan 0.000 0.461 57 L N 3.252 124.372 121.223 -0.172 0.000 2.415 57 L HA 0.267 4.609 4.340 0.003 0.000 0.268 57 L C -0.263 176.447 176.870 -0.266 0.000 0.984 57 L CA 0.164 54.810 54.840 -0.324 0.000 0.853 57 L CB 0.937 42.812 42.059 -0.307 0.000 1.215 57 L HN 0.884 nan 8.230 nan 0.000 0.419 58 N N 3.681 122.210 118.700 -0.285 0.000 2.862 58 N HA -0.169 4.573 4.740 0.003 0.000 0.248 58 N C 0.938 176.448 175.510 -0.001 0.000 1.116 58 N CA 0.854 53.888 53.050 -0.027 0.000 0.727 58 N CB -0.794 37.727 38.487 0.056 0.000 1.083 58 N HN 1.309 nan 8.380 nan 0.000 0.555 59 G N -1.486 107.296 108.800 -0.030 0.000 2.304 59 G HA2 -0.242 3.720 3.960 0.003 0.000 0.252 59 G HA3 -0.242 3.720 3.960 0.003 0.000 0.252 59 G C 0.245 175.133 174.900 -0.021 0.000 1.014 59 G CA 0.535 45.628 45.100 -0.012 0.000 0.619 59 G HN 1.152 nan 8.290 nan 0.000 0.525 60 A N 0.528 123.330 122.820 -0.030 0.000 2.363 60 A HA 0.532 4.854 4.320 0.003 0.000 0.270 60 A C 0.204 177.763 177.584 -0.041 0.000 1.121 60 A CA 0.385 52.406 52.037 -0.028 0.000 0.800 60 A CB 0.522 19.508 19.000 -0.022 0.000 1.052 60 A HN 0.388 nan 8.150 nan 0.000 0.493 61 D N 2.177 122.558 120.400 -0.031 0.000 2.371 61 D HA 0.127 4.769 4.640 0.003 0.000 0.256 61 D C 0.535 176.813 176.300 -0.038 0.000 1.193 61 D CA 0.243 54.223 54.000 -0.033 0.000 0.881 61 D CB 0.557 41.343 40.800 -0.023 0.000 1.143 61 D HN 0.455 nan 8.370 nan 0.000 0.473 62 I N 2.484 123.025 120.570 -0.048 0.000 3.939 62 I HA -0.151 4.021 4.170 0.003 0.000 0.313 62 I C 1.887 177.976 176.117 -0.047 0.000 1.274 62 I CA 0.092 61.361 61.300 -0.051 0.000 1.301 62 I CB 0.222 38.180 38.000 -0.070 0.000 1.105 62 I HN 0.395 nan 8.210 nan 0.000 0.427 63 T N 2.651 117.179 114.554 -0.044 0.000 2.624 63 T HA -0.179 4.173 4.350 0.003 0.000 0.266 63 T C -0.425 174.253 174.700 -0.036 0.000 1.050 63 T CA 1.888 63.964 62.100 -0.041 0.000 1.163 63 T CB -1.859 66.990 68.868 -0.032 0.000 0.861 63 T HN 0.323 nan 8.240 nan 0.000 0.443 64 P HA 0.072 nan 4.420 nan 0.000 0.225 64 P C 0.495 177.779 177.300 -0.027 0.000 1.148 64 P CA 0.559 63.644 63.100 -0.025 0.000 0.779 64 P CB -0.232 31.456 31.700 -0.020 0.000 0.780 65 L N 0.663 121.867 121.223 -0.031 0.000 2.436 65 L HA 0.257 4.599 4.340 0.003 0.000 0.265 65 L C -2.079 174.770 176.870 -0.035 0.000 1.168 65 L CA -2.055 52.767 54.840 -0.030 0.000 0.815 65 L CB -0.051 41.989 42.059 -0.030 0.000 1.109 65 L HN -0.159 nan 8.230 nan 0.000 0.462 66 P HA 0.207 nan 4.420 nan 0.000 0.284 66 P C -2.123 175.155 177.300 -0.037 0.000 1.258 66 P CA -1.703 61.377 63.100 -0.033 0.000 0.824 66 P CB 0.412 32.099 31.700 -0.021 0.000 1.038 67 P HA -0.216 nan 4.420 nan 0.000 0.222 67 P C 0.772 178.058 177.300 -0.023 0.000 1.142 67 P CA 1.609 64.674 63.100 -0.059 0.000 0.788 67 P CB 0.040 31.685 31.700 -0.091 0.000 0.767 68 E N 0.521 120.716 120.200 -0.008 0.000 2.170 68 E HA -0.068 4.284 4.350 0.003 0.000 0.191 68 E C 1.895 178.501 176.600 0.009 0.000 0.981 68 E CA 0.385 56.793 56.400 0.013 0.000 0.830 68 E CB -0.441 29.270 29.700 0.019 0.000 0.775 68 E HN 0.276 nan 8.360 nan 0.000 0.470 69 R N 0.677 121.175 120.500 -0.003 0.000 2.300 69 R HA 0.186 4.528 4.340 0.003 0.000 0.199 69 R C 0.670 176.967 176.300 -0.006 0.000 0.920 69 R CA -0.123 55.975 56.100 -0.003 0.000 1.046 69 R CB 0.317 30.613 30.300 -0.007 0.000 0.984 69 R HN 0.008 nan 8.270 nan 0.000 0.493 70 R N -0.791 119.702 120.500 -0.011 0.000 2.528 70 R HA 0.177 4.518 4.340 0.003 0.000 0.271 70 R C 1.118 177.419 176.300 0.001 0.000 1.056 70 R CA -0.033 56.058 56.100 -0.016 0.000 1.117 70 R CB 0.746 31.026 30.300 -0.033 0.000 1.085 70 R HN 0.067 nan 8.270 nan 0.000 0.530 71 G N 1.858 110.663 108.800 0.009 0.000 2.777 71 G HA2 0.053 4.015 3.960 0.003 0.000 0.211 71 G HA3 0.053 4.015 3.960 0.003 0.000 0.211 71 G C 0.699 175.620 174.900 0.036 0.000 1.149 71 G CA -0.303 44.814 45.100 0.028 0.000 0.785 71 G HN 0.449 nan 8.290 nan 0.000 0.536 72 I N 1.638 122.226 120.570 0.030 0.000 3.017 72 I HA 0.084 4.256 4.170 0.003 0.000 0.310 72 I C 1.080 177.235 176.117 0.063 0.000 1.220 72 I CA 0.334 61.662 61.300 0.046 0.000 1.450 72 I CB 0.300 38.321 38.000 0.036 0.000 1.317 72 I HN 0.047 nan 8.210 nan 0.000 0.570 73 G N 6.276 115.112 108.800 0.059 0.000 2.347 73 G HA2 0.487 4.449 3.960 0.003 0.000 0.314 73 G HA3 0.487 4.449 3.960 0.003 0.000 0.314 73 G C -1.112 173.841 174.900 0.090 0.000 1.126 73 G CA -0.308 44.821 45.100 0.048 0.000 0.929 73 G HN 0.414 nan 8.290 nan 0.000 0.441 74 F N 3.483 123.404 119.950 -0.047 0.000 2.422 74 F HA 0.695 5.224 4.527 0.003 0.000 0.333 74 F C -0.516 175.253 175.800 -0.052 0.000 1.095 74 F CA -0.873 57.098 58.000 -0.048 0.000 1.038 74 F CB 2.230 41.206 39.000 -0.040 0.000 1.156 74 F HN 0.276 nan 8.300 nan 0.000 0.483 75 V N 7.398 126.780 119.914 -0.887 0.000 2.532 75 V HA 0.341 4.463 4.120 0.003 0.000 0.294 75 V C -2.424 173.167 176.094 -0.838 0.000 1.036 75 V CA -1.278 60.651 62.300 -0.619 0.000 0.876 75 V CB 1.927 33.592 31.823 -0.264 0.000 1.012 75 V HN 0.629 nan 8.190 nan 0.000 0.432 76 P HA 0.230 nan 4.420 nan 0.000 0.288 76 P C -0.514 176.655 177.300 -0.219 0.000 1.267 76 P CA -0.536 62.371 63.100 -0.322 0.000 0.815 76 P CB 1.161 32.883 31.700 0.038 0.000 0.989 77 Q N 2.212 121.895 119.800 -0.195 0.000 3.130 77 Q HA -0.170 4.172 4.340 0.003 0.000 0.382 77 Q C -0.552 175.270 176.000 -0.297 0.000 1.060 77 Q CA 1.167 56.840 55.803 -0.216 0.000 1.211 77 Q CB -0.837 27.824 28.738 -0.128 0.000 1.041 77 Q HN 0.395 nan 8.270 nan 0.000 0.440 78 D N 2.717 122.801 120.400 -0.526 0.000 3.620 78 D HA -0.206 4.436 4.640 0.003 0.000 0.237 78 D C -1.126 174.867 176.300 -0.511 0.000 1.111 78 D CA 0.955 54.593 54.000 -0.604 0.000 1.070 78 D CB -1.009 39.626 40.800 -0.276 0.000 0.891 78 D HN 0.492 nan 8.370 nan 0.000 0.412 79 Y N -1.121 119.131 120.300 -0.080 0.000 3.149 79 Y HA 0.071 4.623 4.550 0.003 0.000 0.347 79 Y C 1.524 177.370 175.900 -0.090 0.000 1.272 79 Y CA -0.004 58.031 58.100 -0.107 0.000 1.539 79 Y CB 0.324 38.712 38.460 -0.121 0.000 1.244 79 Y HN 0.373 nan 8.280 nan 0.000 0.636 80 A N 5.363 128.203 122.820 0.033 0.000 3.168 80 A HA 0.369 4.691 4.320 0.003 0.000 0.260 80 A C -0.131 177.376 177.584 -0.129 0.000 1.598 80 A CA -0.547 51.484 52.037 -0.010 0.000 1.285 80 A CB -1.152 17.858 19.000 0.018 0.000 1.149 80 A HN 0.718 nan 8.150 nan 0.000 0.630 81 L N 0.967 122.150 121.223 -0.067 0.000 2.360 81 L HA 0.216 4.558 4.340 0.003 0.000 0.276 81 L C -0.104 176.756 176.870 -0.017 0.000 1.121 81 L CA -0.201 54.546 54.840 -0.155 0.000 0.845 81 L CB 0.444 42.470 42.059 -0.055 0.000 1.143 81 L HN 0.537 nan 8.230 nan 0.000 0.452 82 F N 5.419 125.349 119.950 -0.034 0.000 2.504 82 F HA 0.031 4.560 4.527 0.002 0.000 0.365 82 F C -0.804 174.993 175.800 -0.006 0.000 1.140 82 F CA -1.510 56.480 58.000 -0.018 0.000 1.077 82 F CB 0.255 39.149 39.000 -0.178 0.000 1.106 82 F HN 0.480 nan 8.300 nan 0.000 0.578 83 P HA -0.222 nan 4.420 nan 0.000 0.222 83 P C 0.839 178.253 177.300 0.190 0.000 1.147 83 P CA 1.573 64.787 63.100 0.190 0.000 0.790 83 P CB -0.142 31.660 31.700 0.170 0.000 0.780 84 H N -1.653 117.476 119.070 0.098 0.000 2.524 84 H HA 0.370 4.928 4.556 0.003 0.000 0.280 84 H C 0.227 175.608 175.328 0.089 0.000 1.018 84 H CA -0.353 55.737 56.048 0.069 0.000 1.165 84 H CB -0.603 29.181 29.762 0.037 0.000 1.411 84 H HN 0.144 nan 8.280 nan 0.000 0.569 85 L N 1.680 122.787 121.223 -0.194 0.000 2.401 85 L HA 0.280 4.622 4.340 0.003 0.000 0.266 85 L C 0.224 177.094 176.870 -0.000 0.000 0.991 85 L CA -1.108 53.655 54.840 -0.128 0.000 0.818 85 L CB 2.390 44.350 42.059 -0.164 0.000 1.321 85 L HN 0.163 nan 8.230 nan 0.000 0.413 86 S N 0.863 116.584 115.700 0.035 0.000 2.584 86 S HA 0.159 4.631 4.470 0.003 0.000 0.270 86 S C 1.243 175.885 174.600 0.071 0.000 1.346 86 S CA -0.793 57.439 58.200 0.054 0.000 1.018 86 S CB 1.456 64.695 63.200 0.066 0.000 0.899 86 S HN 0.356 nan 8.310 nan 0.000 0.542 87 V N 1.809 121.751 119.914 0.047 0.000 2.250 87 V HA -0.261 3.861 4.120 0.003 0.000 0.253 87 V C 1.952 178.081 176.094 0.058 0.000 1.065 87 V CA 2.691 65.002 62.300 0.020 0.000 1.039 87 V CB -1.529 30.287 31.823 -0.013 0.000 0.647 87 V HN 0.958 nan 8.190 nan 0.000 0.446 88 Y N 1.106 121.393 120.300 -0.023 0.000 2.030 88 Y HA -0.302 4.250 4.550 0.003 0.000 0.274 88 Y C 2.833 178.742 175.900 0.016 0.000 1.153 88 Y CA 2.165 60.260 58.100 -0.008 0.000 1.115 88 Y CB -0.252 38.206 38.460 -0.004 0.000 0.969 88 Y HN 0.066 nan 8.280 nan 0.000 0.488 89 R N 0.267 120.991 120.500 0.374 0.000 2.159 89 R HA -0.192 4.150 4.340 0.003 0.000 0.237 89 R C 1.995 178.407 176.300 0.187 0.000 1.131 89 R CA 1.197 57.460 56.100 0.272 0.000 0.982 89 R CB -0.502 29.923 30.300 0.207 0.000 0.868 89 R HN 0.511 nan 8.270 nan 0.000 0.453 90 N N 1.040 119.814 118.700 0.123 0.000 2.062 90 N HA -0.101 4.641 4.740 0.003 0.000 0.191 90 N C 1.943 177.472 175.510 0.032 0.000 1.042 90 N CA 1.258 54.360 53.050 0.086 0.000 0.845 90 N CB -0.112 38.356 38.487 -0.032 0.000 1.024 90 N HN 0.152 nan 8.380 nan 0.000 0.424 91 I N 1.381 121.919 120.570 -0.053 0.000 2.208 91 I HA -0.245 3.927 4.170 0.003 0.000 0.245 91 I C 2.371 178.440 176.117 -0.082 0.000 1.097 91 I CA 1.061 62.298 61.300 -0.104 0.000 1.363 91 I CB -0.308 37.587 38.000 -0.175 0.000 1.051 91 I HN 0.072 nan 8.210 nan 0.000 0.413 92 A N -0.082 122.666 122.820 -0.120 0.000 1.972 92 A HA -0.215 4.107 4.320 0.003 0.000 0.219 92 A C 1.236 178.848 177.584 0.046 0.000 1.169 92 A CA 0.560 52.539 52.037 -0.096 0.000 0.635 92 A CB -0.838 18.089 19.000 -0.123 0.000 0.810 92 A HN 0.449 nan 8.150 nan 0.000 0.446 93 Y N 0.156 120.478 120.300 0.038 0.000 2.717 93 Y HA 0.267 4.820 4.550 0.004 0.000 0.330 93 Y C 1.420 177.364 175.900 0.073 0.000 1.217 93 Y CA 1.001 59.168 58.100 0.111 0.000 1.506 93 Y CB 0.287 38.925 38.460 0.297 0.000 1.268 93 Y HN 0.479 nan 8.280 nan 0.000 0.561 94 G N 4.168 113.035 108.800 0.111 0.000 2.184 94 G HA2 -0.234 3.728 3.960 0.003 0.000 0.206 94 G HA3 -0.234 3.728 3.960 0.003 0.000 0.206 94 G C 0.208 175.124 174.900 0.025 0.000 0.995 94 G CA 0.159 45.341 45.100 0.137 0.000 0.651 94 G HN 0.657 nan 8.290 nan 0.000 0.511 95 L N -0.171 121.039 121.223 -0.021 0.000 3.016 95 L HA 0.336 4.678 4.340 0.003 0.000 0.267 95 L C 2.155 178.996 176.870 -0.047 0.000 1.182 95 L CA -0.214 54.609 54.840 -0.029 0.000 0.997 95 L CB 0.430 42.471 42.059 -0.030 0.000 1.354 95 L HN 0.105 nan 8.230 nan 0.000 0.569 96 R N 1.226 121.674 120.500 -0.087 0.000 2.316 96 R HA -0.185 4.157 4.340 0.003 0.000 0.232 96 R C 1.325 177.593 176.300 -0.054 0.000 1.137 96 R CA 1.347 57.393 56.100 -0.090 0.000 1.012 96 R CB -0.638 29.572 30.300 -0.150 0.000 0.859 96 R HN 0.348 nan 8.270 nan 0.000 0.474 97 N N -1.299 117.377 118.700 -0.040 0.000 2.322 97 N HA 0.085 4.827 4.740 0.003 0.000 0.194 97 N C -1.074 174.427 175.510 -0.015 0.000 1.126 97 N CA -0.213 52.823 53.050 -0.024 0.000 0.845 97 N CB 0.538 39.015 38.487 -0.016 0.000 0.976 97 N HN -0.084 nan 8.380 nan 0.000 0.475 98 V N 0.457 120.362 119.914 -0.015 0.000 2.815 98 V HA 0.197 4.319 4.120 0.003 0.000 0.314 98 V C 0.260 176.351 176.094 -0.004 0.000 1.064 98 V CA -1.105 61.191 62.300 -0.008 0.000 0.952 98 V CB 1.755 33.573 31.823 -0.008 0.000 1.020 98 V HN 0.139 nan 8.190 nan 0.000 0.439 99 E N 2.784 122.985 120.200 0.001 0.000 2.467 99 E HA -0.044 4.308 4.350 0.003 0.000 0.264 99 E C 1.118 177.724 176.600 0.010 0.000 1.020 99 E CA 0.219 56.622 56.400 0.005 0.000 0.945 99 E CB 0.612 30.316 29.700 0.007 0.000 0.942 99 E HN 0.647 nan 8.360 nan 0.000 0.449 100 R N 2.851 123.360 120.500 0.015 0.000 2.127 100 R HA -0.176 4.166 4.340 0.003 0.000 0.228 100 R C 2.049 178.371 176.300 0.037 0.000 1.125 100 R CA 2.251 58.367 56.100 0.027 0.000 0.904 100 R CB -0.614 29.701 30.300 0.026 0.000 0.831 100 R HN 0.479 nan 8.270 nan 0.000 0.431 101 V N 1.339 121.272 119.914 0.032 0.000 2.380 101 V HA -0.238 3.884 4.120 0.003 0.000 0.251 101 V C 2.388 178.502 176.094 0.033 0.000 1.063 101 V CA 2.242 64.564 62.300 0.036 0.000 1.055 101 V CB -0.743 31.097 31.823 0.027 0.000 0.657 101 V HN 0.486 nan 8.190 nan 0.000 0.455 102 E N 0.661 120.874 120.200 0.023 0.000 2.077 102 E HA -0.207 4.145 4.350 0.003 0.000 0.193 102 E C 2.341 178.949 176.600 0.013 0.000 0.989 102 E CA 1.507 57.917 56.400 0.017 0.000 0.800 102 E CB -0.301 29.406 29.700 0.011 0.000 0.746 102 E HN 0.446 nan 8.360 nan 0.000 0.452 103 R N 0.278 120.785 120.500 0.012 0.000 2.080 103 R HA -0.155 4.187 4.340 0.003 0.000 0.236 103 R C 2.159 178.455 176.300 -0.007 0.000 1.137 103 R CA 1.662 57.760 56.100 -0.003 0.000 0.943 103 R CB -0.564 29.738 30.300 0.004 0.000 0.846 103 R HN 0.359 nan 8.270 nan 0.000 0.431 104 D N 0.290 120.719 120.400 0.049 0.000 2.149 104 D HA -0.197 4.445 4.640 0.003 0.000 0.198 104 D C 1.884 178.218 176.300 0.056 0.000 0.990 104 D CA 1.091 55.153 54.000 0.104 0.000 0.839 104 D CB 0.045 40.943 40.800 0.163 0.000 0.948 104 D HN 0.142 nan 8.370 nan 0.000 0.460 105 R N 0.377 120.900 120.500 0.039 0.000 2.082 105 R HA -0.108 4.234 4.340 0.003 0.000 0.228 105 R C 2.584 178.890 176.300 0.010 0.000 1.140 105 R CA 1.243 57.361 56.100 0.030 0.000 0.920 105 R CB -0.123 30.192 30.300 0.025 0.000 0.828 105 R HN 0.133 nan 8.270 nan 0.000 0.430 106 R N -0.062 120.436 120.500 -0.003 0.000 2.140 106 R HA -0.178 4.164 4.340 0.003 0.000 0.250 106 R C 2.321 178.595 176.300 -0.043 0.000 1.150 106 R CA 1.940 58.031 56.100 -0.014 0.000 0.966 106 R CB -0.696 29.592 30.300 -0.019 0.000 0.869 106 R HN 0.174 nan 8.270 nan 0.000 0.445 107 V N 0.991 120.849 119.914 -0.094 0.000 2.223 107 V HA -0.266 3.856 4.120 0.003 0.000 0.244 107 V C 2.370 178.400 176.094 -0.107 0.000 1.045 107 V CA 1.893 64.083 62.300 -0.183 0.000 1.000 107 V CB -0.519 31.039 31.823 -0.442 0.000 0.635 107 V HN 0.315 nan 8.190 nan 0.000 0.445 108 R N -0.387 120.090 120.500 -0.038 0.000 2.127 108 R HA -0.202 4.140 4.340 0.003 0.000 0.238 108 R C 2.373 178.688 176.300 0.026 0.000 1.134 108 R CA 1.634 57.750 56.100 0.027 0.000 0.975 108 R CB -0.328 30.019 30.300 0.079 0.000 0.865 108 R HN 0.663 nan 8.270 nan 0.000 0.447 109 E N 0.471 120.684 120.200 0.021 0.000 2.038 109 E HA -0.215 4.137 4.350 0.003 0.000 0.195 109 E C 1.940 178.568 176.600 0.047 0.000 1.000 109 E CA 1.161 57.582 56.400 0.035 0.000 0.803 109 E CB 0.098 29.818 29.700 0.033 0.000 0.750 109 E HN 0.185 nan 8.360 nan 0.000 0.448 110 M N 0.014 119.631 119.600 0.028 0.000 2.254 110 M HA -0.066 4.416 4.480 0.003 0.000 0.265 110 M C 2.306 178.616 176.300 0.017 0.000 1.066 110 M CA 1.082 56.403 55.300 0.034 0.000 1.123 110 M CB -0.455 32.132 32.600 -0.022 0.000 1.388 110 M HN 0.211 nan 8.290 nan 0.000 0.425 111 A N -0.476 122.340 122.820 -0.006 0.000 1.972 111 A HA -0.191 4.131 4.320 0.003 0.000 0.219 111 A C 2.015 179.616 177.584 0.028 0.000 1.169 111 A CA 1.858 53.889 52.037 -0.011 0.000 0.635 111 A CB -0.504 18.488 19.000 -0.013 0.000 0.810 111 A HN 0.538 nan 8.150 nan 0.000 0.446 112 E N -0.192 120.038 120.200 0.051 0.000 2.086 112 E HA -0.025 4.327 4.350 0.003 0.000 0.190 112 E C 1.688 178.344 176.600 0.093 0.000 0.975 112 E CA 0.640 57.083 56.400 0.072 0.000 0.813 112 E CB -0.022 29.718 29.700 0.066 0.000 0.768 112 E HN 0.503 nan 8.360 nan 0.000 0.457 113 K N -0.064 120.401 120.400 0.107 0.000 2.520 113 K HA -0.081 4.241 4.320 0.003 0.000 0.197 113 K C 0.952 177.664 176.600 0.188 0.000 1.043 113 K CA 0.623 57.005 56.287 0.159 0.000 0.944 113 K CB 0.168 32.804 32.500 0.227 0.000 0.770 113 K HN 0.243 nan 8.250 nan 0.000 0.480 114 L N -0.893 120.407 121.223 0.128 0.000 3.135 114 L HA 0.198 4.540 4.340 0.003 0.000 0.279 114 L C 0.427 177.352 176.870 0.092 0.000 1.200 114 L CA -0.314 54.592 54.840 0.111 0.000 1.016 114 L CB 1.127 43.216 42.059 0.049 0.000 1.391 114 L HN 0.180 nan 8.230 nan 0.000 0.588 115 G N 2.228 111.090 108.800 0.103 0.000 2.350 115 G HA2 -0.275 3.687 3.960 0.003 0.000 0.298 115 G HA3 -0.275 3.687 3.960 0.003 0.000 0.298 115 G C 0.530 175.520 174.900 0.150 0.000 1.037 115 G CA 0.862 46.042 45.100 0.134 0.000 1.074 115 G HN 0.634 nan 8.290 nan 0.000 0.511 116 I N -4.463 116.123 120.570 0.025 0.000 4.541 116 I HA 0.556 4.728 4.170 0.003 0.000 0.337 116 I C 1.866 177.789 176.117 -0.323 0.000 1.338 116 I CA 0.379 61.539 61.300 -0.233 0.000 1.244 116 I CB -0.111 37.796 38.000 -0.156 0.000 1.417 116 I HN 0.240 nan 8.210 nan 0.000 0.501 117 A N 2.436 125.217 122.820 -0.065 0.000 2.255 117 A HA -0.222 4.100 4.320 0.003 0.000 0.218 117 A C 2.110 179.701 177.584 0.010 0.000 1.175 117 A CA 2.086 54.123 52.037 -0.000 0.000 0.682 117 A CB -1.275 17.767 19.000 0.070 0.000 0.784 117 A HN 0.829 nan 8.150 nan 0.000 0.482 118 H N -2.239 116.854 119.070 0.040 0.000 2.582 118 H HA 0.245 4.803 4.556 0.003 0.000 0.269 118 H C 1.352 176.700 175.328 0.034 0.000 0.962 118 H CA 0.570 56.639 56.048 0.034 0.000 1.230 118 H CB -0.414 29.364 29.762 0.026 0.000 1.445 118 H HN 0.463 nan 8.280 nan 0.000 0.528 119 L N 1.166 122.103 121.223 -0.477 0.000 2.592 119 L HA 0.114 4.456 4.340 0.003 0.000 0.227 119 L C 2.189 179.008 176.870 -0.086 0.000 1.127 119 L CA -0.090 54.614 54.840 -0.227 0.000 0.884 119 L CB -0.101 41.776 42.059 -0.305 0.000 1.065 119 L HN 0.104 nan 8.230 nan 0.000 0.457 120 L N 0.122 121.316 121.223 -0.048 0.000 2.211 120 L HA -0.302 4.040 4.340 0.003 0.000 0.216 120 L C 1.676 178.587 176.870 0.069 0.000 1.092 120 L CA 1.268 56.144 54.840 0.060 0.000 0.767 120 L CB -0.338 41.798 42.059 0.127 0.000 0.894 120 L HN 0.422 nan 8.230 nan 0.000 0.437 121 D N -1.299 119.117 120.400 0.027 0.000 2.355 121 D HA 0.061 4.703 4.640 0.003 0.000 0.206 121 D C 1.066 177.378 176.300 0.020 0.000 1.010 121 D CA 0.162 54.172 54.000 0.016 0.000 0.875 121 D CB 0.342 41.144 40.800 0.003 0.000 0.966 121 D HN 0.259 nan 8.370 nan 0.000 0.512 122 R N 0.918 121.429 120.500 0.018 0.000 2.801 122 R HA 0.314 4.656 4.340 0.003 0.000 0.273 122 R C 0.488 176.801 176.300 0.021 0.000 1.080 122 R CA 0.166 56.278 56.100 0.020 0.000 1.197 122 R CB 0.875 31.186 30.300 0.019 0.000 1.109 122 R HN -0.166 nan 8.270 nan 0.000 0.535 123 K N 1.306 121.721 120.400 0.025 0.000 2.259 123 K HA 0.223 4.545 4.320 0.003 0.000 0.249 123 K C -1.754 174.863 176.600 0.029 0.000 0.942 123 K CA -1.996 54.308 56.287 0.029 0.000 0.816 123 K CB 1.897 34.419 32.500 0.038 0.000 1.155 123 K HN 0.322 nan 8.250 nan 0.000 0.428 124 P HA -0.389 nan 4.420 nan 0.000 0.233 124 P C 1.019 178.341 177.300 0.036 0.000 1.141 124 P CA 2.250 65.368 63.100 0.030 0.000 0.951 124 P CB 0.067 31.794 31.700 0.044 0.000 0.778 125 A N 0.053 122.898 122.820 0.041 0.000 1.908 125 A HA -0.202 4.120 4.320 0.003 0.000 0.218 125 A C 2.342 179.947 177.584 0.035 0.000 1.181 125 A CA 1.939 53.999 52.037 0.039 0.000 0.627 125 A CB -1.176 17.847 19.000 0.038 0.000 0.818 125 A HN 0.173 nan 8.150 nan 0.000 0.445 126 R N -0.605 119.914 120.500 0.033 0.000 2.293 126 R HA 0.057 4.399 4.340 0.003 0.000 0.219 126 R C -0.191 176.130 176.300 0.034 0.000 1.091 126 R CA 0.144 56.264 56.100 0.033 0.000 1.004 126 R CB -0.544 29.775 30.300 0.032 0.000 0.865 126 R HN 0.450 nan 8.270 nan 0.000 0.469 127 L N 1.254 122.496 121.223 0.031 0.000 2.375 127 L HA 0.150 4.492 4.340 0.003 0.000 0.271 127 L C 0.807 177.700 176.870 0.037 0.000 1.107 127 L CA -0.551 54.306 54.840 0.029 0.000 0.806 127 L CB 1.291 43.359 42.059 0.015 0.000 1.146 127 L HN 0.049 nan 8.230 nan 0.000 0.447 128 S N 0.894 116.617 115.700 0.039 0.000 2.632 128 S HA 0.283 4.755 4.470 0.003 0.000 0.267 128 S C 1.235 175.865 174.600 0.050 0.000 1.276 128 S CA -0.243 57.983 58.200 0.044 0.000 0.998 128 S CB 1.475 64.701 63.200 0.044 0.000 0.953 128 S HN 0.787 nan 8.310 nan 0.000 0.547 129 G N 1.203 110.040 108.800 0.062 0.000 2.599 129 G HA2 -0.174 3.788 3.960 0.003 0.000 0.219 129 G HA3 -0.174 3.788 3.960 0.003 0.000 0.219 129 G C 1.409 176.355 174.900 0.077 0.000 1.193 129 G CA 0.906 46.060 45.100 0.091 0.000 0.778 129 G HN 1.098 nan 8.290 nan 0.000 0.589 130 G N 0.398 109.229 108.800 0.051 0.000 2.440 130 G HA2 -0.157 3.805 3.960 0.003 0.000 0.218 130 G HA3 -0.157 3.805 3.960 0.003 0.000 0.218 130 G C 1.653 176.549 174.900 -0.008 0.000 1.154 130 G CA 1.216 46.332 45.100 0.027 0.000 0.767 130 G HN 0.558 nan 8.290 nan 0.000 0.552 131 E N 0.083 120.285 120.200 0.004 0.000 2.110 131 E HA -0.100 4.252 4.350 0.003 0.000 0.193 131 E C 2.758 179.316 176.600 -0.071 0.000 0.988 131 E CA 0.590 56.981 56.400 -0.016 0.000 0.804 131 E CB -0.084 29.622 29.700 0.010 0.000 0.745 131 E HN 0.380 nan 8.360 nan 0.000 0.458 132 R N 0.826 121.287 120.500 -0.064 0.000 2.070 132 R HA -0.181 4.160 4.340 0.003 0.000 0.232 132 R C 2.504 178.575 176.300 -0.383 0.000 1.138 132 R CA 1.777 57.800 56.100 -0.130 0.000 0.936 132 R CB -0.379 29.940 30.300 0.031 0.000 0.839 132 R HN 0.242 nan 8.270 nan 0.000 0.429 133 Q N 0.300 119.814 119.800 -0.475 0.000 2.156 133 Q HA -0.250 4.092 4.340 0.003 0.000 0.211 133 Q C 2.171 177.938 176.000 -0.389 0.000 0.995 133 Q CA 1.711 57.129 55.803 -0.642 0.000 0.877 133 Q CB -0.330 28.254 28.738 -0.257 0.000 0.920 133 Q HN 0.366 nan 8.270 nan 0.000 0.416 134 R N 0.214 120.582 120.500 -0.221 0.000 2.062 134 R HA -0.088 4.254 4.340 0.003 0.000 0.231 134 R C 2.498 178.692 176.300 -0.177 0.000 1.136 134 R CA 1.540 57.551 56.100 -0.149 0.000 0.948 134 R CB -0.605 29.650 30.300 -0.075 0.000 0.845 134 R HN 0.118 nan 8.270 nan 0.000 0.430 135 V N 1.642 121.448 119.914 -0.180 0.000 2.282 135 V HA -0.302 3.820 4.120 0.003 0.000 0.249 135 V C 2.589 178.555 176.094 -0.214 0.000 1.057 135 V CA 2.020 64.218 62.300 -0.171 0.000 1.032 135 V CB -1.059 30.676 31.823 -0.147 0.000 0.645 135 V HN 0.415 nan 8.190 nan 0.000 0.447 136 A N -0.056 122.588 122.820 -0.293 0.000 1.849 136 A HA -0.250 4.072 4.320 0.003 0.000 0.217 136 A C 2.305 179.733 177.584 -0.259 0.000 1.202 136 A CA 2.414 54.260 52.037 -0.320 0.000 0.629 136 A CB -0.785 17.884 19.000 -0.552 0.000 0.834 136 A HN 0.470 nan 8.150 nan 0.000 0.447 137 L N -1.034 120.032 121.223 -0.261 0.000 2.012 137 L HA -0.257 4.085 4.340 0.003 0.000 0.210 137 L C 3.158 179.892 176.870 -0.227 0.000 1.073 137 L CA 1.274 55.979 54.840 -0.225 0.000 0.748 137 L CB -0.615 41.326 42.059 -0.197 0.000 0.891 137 L HN 0.515 nan 8.230 nan 0.000 0.431 138 A N 0.508 123.209 122.820 -0.199 0.000 1.859 138 A HA -0.337 3.985 4.320 0.003 0.000 0.218 138 A C 2.336 179.817 177.584 -0.172 0.000 1.209 138 A CA 2.503 54.434 52.037 -0.178 0.000 0.639 138 A CB -0.872 18.044 19.000 -0.139 0.000 0.835 138 A HN 0.530 nan 8.150 nan 0.000 0.450 139 R N -0.274 120.128 120.500 -0.163 0.000 2.127 139 R HA -0.048 4.294 4.340 0.003 0.000 0.238 139 R C 2.058 178.285 176.300 -0.121 0.000 1.134 139 R CA 1.641 57.660 56.100 -0.136 0.000 0.975 139 R CB -0.455 29.747 30.300 -0.162 0.000 0.865 139 R HN 0.416 nan 8.270 nan 0.000 0.447 140 A N 0.978 123.708 122.820 -0.149 0.000 1.968 140 A HA 0.037 4.359 4.320 0.003 0.000 0.217 140 A C 2.119 179.621 177.584 -0.136 0.000 1.169 140 A CA 0.778 52.740 52.037 -0.126 0.000 0.638 140 A CB -0.158 18.756 19.000 -0.143 0.000 0.812 140 A HN 0.346 nan 8.150 nan 0.000 0.446 141 L N -0.606 120.496 121.223 -0.203 0.000 2.202 141 L HA -0.042 4.300 4.340 0.003 0.000 0.205 141 L C 2.190 178.964 176.870 -0.159 0.000 1.083 141 L CA 0.465 55.153 54.840 -0.254 0.000 0.790 141 L CB -0.461 41.296 42.059 -0.505 0.000 0.942 141 L HN 0.172 nan 8.230 nan 0.000 0.452 142 V N 0.452 120.290 119.914 -0.126 0.000 2.944 142 V HA -0.272 3.850 4.120 0.003 0.000 0.265 142 V C 2.070 178.141 176.094 -0.039 0.000 1.125 142 V CA 1.478 63.736 62.300 -0.070 0.000 1.145 142 V CB -0.728 31.052 31.823 -0.072 0.000 0.725 142 V HN 0.409 nan 8.190 nan 0.000 0.510 143 I N -0.680 119.868 120.570 -0.037 0.000 3.564 143 I HA -0.023 4.149 4.170 0.003 0.000 0.294 143 I C 0.822 176.937 176.117 -0.002 0.000 1.289 143 I CA 0.263 61.558 61.300 -0.009 0.000 1.325 143 I CB -0.301 37.702 38.000 0.004 0.000 1.039 143 I HN 0.393 nan 8.210 nan 0.000 0.474 144 Q N 0.835 120.628 119.800 -0.011 0.000 2.454 144 Q HA -0.141 4.201 4.340 0.003 0.000 0.341 144 Q C -2.104 173.907 176.000 0.017 0.000 1.437 144 Q CA -0.337 55.471 55.803 0.009 0.000 0.935 144 Q CB -1.368 27.384 28.738 0.022 0.000 1.164 144 Q HN 0.348 nan 8.270 nan 0.000 0.373 145 P HA -0.092 nan 4.420 nan 0.000 0.264 145 P C 0.104 177.445 177.300 0.069 0.000 1.193 145 P CA 0.371 63.487 63.100 0.027 0.000 0.763 145 P CB 0.770 32.471 31.700 0.000 0.000 0.810 146 R N 0.761 121.325 120.500 0.107 0.000 2.115 146 R HA -0.034 4.308 4.340 0.003 0.000 0.230 146 R C 0.887 177.377 176.300 0.315 0.000 1.111 146 R CA 1.086 57.316 56.100 0.216 0.000 0.976 146 R CB -0.148 30.270 30.300 0.198 0.000 0.870 146 R HN 0.414 nan 8.270 nan 0.000 0.445 147 L N -1.364 119.977 121.223 0.197 0.000 2.389 147 L HA 0.539 4.881 4.340 0.003 0.000 0.249 147 L C -2.024 174.893 176.870 0.079 0.000 1.083 147 L CA -1.096 53.863 54.840 0.198 0.000 0.876 147 L CB 1.879 44.038 42.059 0.167 0.000 1.489 147 L HN -0.162 nan 8.230 nan 0.000 0.412 148 L N 1.773 123.023 121.223 0.044 0.000 2.555 148 L HA 0.556 4.898 4.340 0.003 0.000 0.264 148 L C -1.827 175.022 176.870 -0.035 0.000 0.972 148 L CA -0.033 54.795 54.840 -0.019 0.000 0.876 148 L CB 1.370 43.386 42.059 -0.071 0.000 1.216 148 L HN 0.482 nan 8.230 nan 0.000 0.415 149 L N 5.626 126.834 121.223 -0.026 0.000 2.307 149 L HA 0.677 5.019 4.340 0.003 0.000 0.282 149 L C -0.770 175.982 176.870 -0.198 0.000 1.051 149 L CA -0.604 54.204 54.840 -0.053 0.000 0.804 149 L CB 1.401 43.501 42.059 0.067 0.000 1.197 149 L HN 0.517 nan 8.230 nan 0.000 0.431 150 L N 2.751 123.845 121.223 -0.215 0.000 2.466 150 L HA 0.585 4.927 4.340 0.003 0.000 0.258 150 L C -1.568 175.123 176.870 -0.299 0.000 0.973 150 L CA -0.836 53.823 54.840 -0.301 0.000 0.826 150 L CB 2.572 44.447 42.059 -0.307 0.000 1.372 150 L HN 0.587 nan 8.230 nan 0.000 0.409 151 D N 0.890 121.122 120.400 -0.279 0.000 2.990 151 D HA 0.189 4.831 4.640 0.003 0.000 0.227 151 D C -0.280 175.934 176.300 -0.143 0.000 1.249 151 D CA -0.454 53.435 54.000 -0.185 0.000 0.891 151 D CB 1.936 42.677 40.800 -0.098 0.000 1.647 151 D HN 0.568 nan 8.370 nan 0.000 0.530 152 E N 0.515 120.674 120.200 -0.068 0.000 2.403 152 E HA -0.158 4.194 4.350 0.003 0.000 0.241 152 E C -1.522 175.057 176.600 -0.036 0.000 1.201 152 E CA 0.545 56.950 56.400 0.010 0.000 0.721 152 E CB -1.268 28.442 29.700 0.018 0.000 1.245 152 E HN 0.583 nan 8.360 nan 0.000 0.392 153 P HA -0.088 nan 4.420 nan 0.000 0.234 153 P C 1.152 178.542 177.300 0.151 0.000 1.167 153 P CA 0.782 63.915 63.100 0.056 0.000 0.763 153 P CB 0.150 31.870 31.700 0.035 0.000 0.835 154 L N -0.872 120.432 121.223 0.135 0.000 2.906 154 L HA 0.155 4.497 4.340 0.003 0.000 0.255 154 L C 1.179 178.107 176.870 0.097 0.000 1.166 154 L CA -0.155 54.770 54.840 0.141 0.000 0.977 154 L CB 0.174 42.336 42.059 0.170 0.000 1.313 154 L HN -0.062 nan 8.230 nan 0.000 0.549 155 S N 0.484 116.231 115.700 0.078 0.000 2.600 155 S HA 0.476 4.948 4.470 0.003 0.000 0.265 155 S C 1.103 175.731 174.600 0.046 0.000 1.325 155 S CA 0.062 58.312 58.200 0.083 0.000 1.002 155 S CB 1.431 64.684 63.200 0.088 0.000 0.921 155 S HN 0.407 nan 8.310 nan 0.000 0.554 156 A N -0.171 122.678 122.820 0.049 0.000 2.739 156 A HA 0.031 4.353 4.320 0.003 0.000 0.296 156 A C 0.052 177.659 177.584 0.038 0.000 1.488 156 A CA 0.521 52.577 52.037 0.031 0.000 0.746 156 A CB -2.365 16.638 19.000 0.005 0.000 1.047 156 A HN 1.521 nan 8.150 nan 0.000 0.477 157 V N 0.441 120.383 119.914 0.046 0.000 2.711 157 V HA 0.418 4.540 4.120 0.003 0.000 0.304 157 V C -0.068 176.049 176.094 0.038 0.000 1.097 157 V CA -0.292 62.036 62.300 0.047 0.000 0.906 157 V CB 2.038 33.898 31.823 0.062 0.000 1.015 157 V HN 0.836 nan 8.190 nan 0.000 0.427 158 D N 3.435 123.854 120.400 0.032 0.000 2.488 158 D HA 0.083 4.725 4.640 0.003 0.000 0.238 158 D C 1.201 177.514 176.300 0.021 0.000 1.138 158 D CA 0.277 54.292 54.000 0.024 0.000 0.873 158 D CB 0.914 41.727 40.800 0.021 0.000 1.183 158 D HN 0.430 nan 8.370 nan 0.000 0.458 159 L N 2.473 123.705 121.223 0.015 0.000 1.991 159 L HA -0.323 4.019 4.340 0.003 0.000 0.221 159 L C 2.436 179.311 176.870 0.009 0.000 1.079 159 L CA 2.197 57.043 54.840 0.009 0.000 0.778 159 L CB -0.768 41.293 42.059 0.002 0.000 0.893 159 L HN 0.584 nan 8.230 nan 0.000 0.437 160 K N 0.163 120.568 120.400 0.009 0.000 2.032 160 K HA -0.229 4.093 4.320 0.003 0.000 0.218 160 K C 1.817 178.425 176.600 0.012 0.000 1.054 160 K CA 2.745 59.037 56.287 0.008 0.000 0.941 160 K CB -1.004 31.500 32.500 0.008 0.000 0.720 160 K HN 0.301 nan 8.250 nan 0.000 0.449 161 T N 0.768 115.334 114.554 0.019 0.000 2.746 161 T HA -0.127 4.224 4.350 0.003 0.000 0.267 161 T C 1.732 176.450 174.700 0.031 0.000 1.039 161 T CA 1.539 63.655 62.100 0.026 0.000 1.142 161 T CB -0.274 68.614 68.868 0.033 0.000 0.866 161 T HN 0.350 nan 8.240 nan 0.000 0.444 162 K N 0.732 121.150 120.400 0.030 0.000 2.015 162 K HA -0.200 4.122 4.320 0.003 0.000 0.220 162 K C 2.583 179.198 176.600 0.024 0.000 1.055 162 K CA 1.847 58.154 56.287 0.033 0.000 0.951 162 K CB -0.884 31.630 32.500 0.023 0.000 0.725 162 K HN 0.378 nan 8.250 nan 0.000 0.449 163 G N 0.865 109.671 108.800 0.011 0.000 2.599 163 G HA2 -0.345 3.616 3.960 0.003 0.000 0.219 163 G HA3 -0.345 3.616 3.960 0.003 0.000 0.219 163 G C 1.537 176.442 174.900 0.009 0.000 1.193 163 G CA 2.076 47.178 45.100 0.002 0.000 0.778 163 G HN 0.380 nan 8.290 nan 0.000 0.589 164 V N -0.273 119.649 119.914 0.014 0.000 2.282 164 V HA -0.179 3.943 4.120 0.003 0.000 0.249 164 V C 2.776 178.891 176.094 0.034 0.000 1.057 164 V CA 2.135 64.445 62.300 0.018 0.000 1.032 164 V CB -0.761 31.072 31.823 0.017 0.000 0.645 164 V HN 0.354 nan 8.190 nan 0.000 0.447 165 L N -0.865 120.385 121.223 0.045 0.000 2.046 165 L HA -0.171 4.171 4.340 0.003 0.000 0.208 165 L C 2.941 179.857 176.870 0.077 0.000 1.077 165 L CA 2.468 57.348 54.840 0.067 0.000 0.747 165 L CB -0.507 41.598 42.059 0.076 0.000 0.896 165 L HN 0.336 nan 8.230 nan 0.000 0.432 166 M N -0.696 118.935 119.600 0.051 0.000 2.080 166 M HA -0.250 4.232 4.480 0.003 0.000 0.260 166 M C 2.072 178.393 176.300 0.035 0.000 1.068 166 M CA 1.807 57.123 55.300 0.026 0.000 1.109 166 M CB -0.669 31.916 32.600 -0.026 0.000 1.342 166 M HN 0.204 nan 8.290 nan 0.000 0.405 167 E N 0.465 120.685 120.200 0.033 0.000 2.118 167 E HA -0.206 4.146 4.350 0.003 0.000 0.195 167 E C 1.891 178.562 176.600 0.118 0.000 0.992 167 E CA 1.250 57.678 56.400 0.047 0.000 0.804 167 E CB -0.140 29.571 29.700 0.019 0.000 0.741 167 E HN 0.566 nan 8.360 nan 0.000 0.458 168 E N 0.388 120.666 120.200 0.131 0.000 2.106 168 E HA -0.150 4.202 4.350 0.003 0.000 0.192 168 E C 2.154 178.908 176.600 0.256 0.000 0.984 168 E CA 0.570 57.097 56.400 0.212 0.000 0.806 168 E CB 0.013 29.809 29.700 0.159 0.000 0.750 168 E HN 0.265 nan 8.360 nan 0.000 0.458 169 L N 0.524 121.871 121.223 0.206 0.000 2.027 169 L HA -0.178 4.164 4.340 0.003 0.000 0.206 169 L C 2.564 179.614 176.870 0.299 0.000 1.074 169 L CA 1.183 56.180 54.840 0.263 0.000 0.745 169 L CB -0.342 41.904 42.059 0.311 0.000 0.898 169 L HN 0.048 nan 8.230 nan 0.000 0.433 170 R N -0.627 119.993 120.500 0.200 0.000 2.115 170 R HA -0.260 4.082 4.340 0.003 0.000 0.239 170 R C 2.268 178.710 176.300 0.237 0.000 1.133 170 R CA 2.163 58.361 56.100 0.164 0.000 0.935 170 R CB -0.905 29.442 30.300 0.079 0.000 0.853 170 R HN 0.160 nan 8.270 nan 0.000 0.433 171 F N 1.623 121.631 119.950 0.096 0.000 2.043 171 F HA -0.261 4.268 4.527 0.003 0.000 0.297 171 F C 2.148 178.036 175.800 0.146 0.000 1.121 171 F CA 1.578 59.632 58.000 0.090 0.000 1.199 171 F CB -0.716 38.326 39.000 0.071 0.000 0.968 171 F HN -0.239 nan 8.300 nan 0.000 0.478 172 V N 0.762 120.693 119.914 0.028 0.000 2.380 172 V HA -0.364 3.758 4.120 0.003 0.000 0.251 172 V C 2.518 178.714 176.094 0.171 0.000 1.063 172 V CA 2.374 64.726 62.300 0.086 0.000 1.055 172 V CB -0.941 30.973 31.823 0.152 0.000 0.657 172 V HN 0.541 nan 8.190 nan 0.000 0.455 173 Q N -0.101 119.788 119.800 0.149 0.000 2.083 173 Q HA -0.175 4.167 4.340 0.003 0.000 0.198 173 Q C 2.519 178.564 176.000 0.075 0.000 0.969 173 Q CA 1.409 57.298 55.803 0.142 0.000 0.838 173 Q CB 0.024 28.904 28.738 0.236 0.000 0.900 173 Q HN 0.590 nan 8.270 nan 0.000 0.436 174 R N 0.098 120.622 120.500 0.039 0.000 2.115 174 R HA -0.140 4.202 4.340 0.003 0.000 0.230 174 R C 2.149 178.374 176.300 -0.125 0.000 1.111 174 R CA 1.335 57.432 56.100 -0.006 0.000 0.976 174 R CB -0.078 30.251 30.300 0.048 0.000 0.870 174 R HN 0.185 nan 8.270 nan 0.000 0.445 175 E N 0.308 120.317 120.200 -0.317 0.000 2.107 175 E HA -0.110 4.242 4.350 0.003 0.000 0.191 175 E C 0.697 176.925 176.600 -0.619 0.000 0.982 175 E CA 1.312 57.345 56.400 -0.611 0.000 0.809 175 E CB 0.066 29.047 29.700 -1.199 0.000 0.756 175 E HN 0.261 nan 8.360 nan 0.000 0.459 176 F N 0.612 120.452 119.950 -0.183 0.000 2.653 176 F HA 0.245 4.774 4.527 0.003 0.000 0.304 176 F C -0.020 175.724 175.800 -0.092 0.000 1.092 176 F CA -0.203 57.724 58.000 -0.122 0.000 1.279 176 F CB 0.398 39.330 39.000 -0.114 0.000 1.044 176 F HN -0.218 nan 8.300 nan 0.000 0.564 177 D N 1.630 122.053 120.400 0.038 0.000 2.755 177 D HA -0.161 4.481 4.640 0.003 0.000 0.227 177 D C -0.571 175.732 176.300 0.006 0.000 1.211 177 D CA 0.501 54.503 54.000 0.003 0.000 0.663 177 D CB -0.864 39.917 40.800 -0.032 0.000 0.983 177 D HN 0.008 nan 8.370 nan 0.000 0.407 178 V N 2.035 121.969 119.914 0.034 0.000 2.334 178 V HA 0.276 4.398 4.120 0.003 0.000 0.281 178 V C -1.641 174.437 176.094 -0.027 0.000 1.016 178 V CA -1.426 60.874 62.300 0.001 0.000 0.832 178 V CB 1.934 33.758 31.823 0.002 0.000 0.999 178 V HN 0.036 nan 8.190 nan 0.000 0.439 179 P HA 0.179 nan 4.420 nan 0.000 0.266 179 P C -0.711 176.565 177.300 -0.040 0.000 1.193 179 P CA 0.314 63.404 63.100 -0.017 0.000 0.770 179 P CB 1.159 32.877 31.700 0.029 0.000 0.836 180 I N 2.074 122.560 120.570 -0.139 0.000 2.533 180 I HA 0.235 4.407 4.170 0.003 0.000 0.290 180 I C -0.469 175.555 176.117 -0.156 0.000 1.056 180 I CA -1.061 60.080 61.300 -0.266 0.000 1.057 180 I CB 2.231 39.808 38.000 -0.705 0.000 1.240 180 I HN 0.127 nan 8.210 nan 0.000 0.423 181 L N 7.022 128.231 121.223 -0.023 0.000 2.301 181 L HA 0.424 4.766 4.340 0.003 0.000 0.278 181 L C -0.833 176.082 176.870 0.075 0.000 1.022 181 L CA -0.178 54.724 54.840 0.104 0.000 0.854 181 L CB 0.398 42.553 42.059 0.159 0.000 1.226 181 L HN 0.505 nan 8.230 nan 0.000 0.429 182 H N 3.550 122.656 119.070 0.059 0.000 2.488 182 H HA 0.693 5.251 4.556 0.003 0.000 0.322 182 H C -1.222 174.178 175.328 0.120 0.000 1.078 182 H CA -0.644 55.467 56.048 0.104 0.000 1.260 182 H CB 1.266 31.188 29.762 0.268 0.000 1.425 182 H HN 0.417 nan 8.280 nan 0.000 0.471 183 V N 5.994 125.935 119.914 0.044 0.000 2.417 183 V HA 0.458 4.580 4.120 0.003 0.000 0.291 183 V C -0.132 176.053 176.094 0.152 0.000 1.024 183 V CA -0.439 61.931 62.300 0.118 0.000 0.861 183 V CB 1.325 33.184 31.823 0.059 0.000 0.985 183 V HN 0.985 nan 8.190 nan 0.000 0.436 184 T N 1.977 116.659 114.554 0.214 0.000 2.731 184 T HA 0.444 4.796 4.350 0.003 0.000 0.300 184 T C 0.095 174.944 174.700 0.248 0.000 1.283 184 T CA -0.415 61.822 62.100 0.229 0.000 1.005 184 T CB 1.622 70.608 68.868 0.197 0.000 1.420 184 T HN 0.842 nan 8.240 nan 0.000 0.503 185 H N -0.753 118.414 119.070 0.161 0.000 3.058 185 H HA 0.378 4.935 4.556 0.003 0.000 0.266 185 H C -0.767 174.692 175.328 0.219 0.000 1.135 185 H CA -0.252 55.935 56.048 0.232 0.000 1.174 185 H CB 0.353 30.220 29.762 0.175 0.000 1.581 185 H HN 0.484 nan 8.280 nan 0.000 0.553 186 D N 1.292 121.518 120.400 -0.288 0.000 2.329 186 D HA 0.209 4.851 4.640 0.003 0.000 0.232 186 D C 1.288 177.547 176.300 -0.068 0.000 1.088 186 D CA -0.512 53.342 54.000 -0.243 0.000 0.835 186 D CB 1.331 41.940 40.800 -0.319 0.000 1.078 186 D HN 0.053 nan 8.370 nan 0.000 0.495 187 L N 3.681 124.869 121.223 -0.057 0.000 1.989 187 L HA -0.189 4.153 4.340 0.003 0.000 0.211 187 L C 2.263 179.125 176.870 -0.014 0.000 1.071 187 L CA 0.959 55.791 54.840 -0.012 0.000 0.749 187 L CB -0.482 41.559 42.059 -0.030 0.000 0.890 187 L HN 0.650 nan 8.230 nan 0.000 0.431 188 I N -0.126 120.421 120.570 -0.038 0.000 2.227 188 I HA -0.379 3.793 4.170 0.003 0.000 0.250 188 I C 2.462 178.548 176.117 -0.051 0.000 1.087 188 I CA 1.595 62.872 61.300 -0.039 0.000 1.352 188 I CB -0.354 37.619 38.000 -0.044 0.000 1.043 188 I HN 0.392 nan 8.210 nan 0.000 0.425 189 E N 0.484 120.648 120.200 -0.061 0.000 2.076 189 E HA -0.114 4.238 4.350 0.003 0.000 0.190 189 E C 2.383 178.908 176.600 -0.125 0.000 0.979 189 E CA 1.006 57.345 56.400 -0.103 0.000 0.807 189 E CB -0.132 29.517 29.700 -0.086 0.000 0.761 189 E HN 0.528 nan 8.360 nan 0.000 0.454 190 A N 1.886 124.675 122.820 -0.052 0.000 1.845 190 A HA -0.151 4.171 4.320 0.003 0.000 0.215 190 A C 2.459 180.020 177.584 -0.039 0.000 1.195 190 A CA 1.862 53.885 52.037 -0.022 0.000 0.616 190 A CB -0.853 18.173 19.000 0.044 0.000 0.832 190 A HN 0.285 nan 8.150 nan 0.000 0.443 191 A N -1.384 121.431 122.820 -0.009 0.000 1.978 191 A HA -0.147 4.175 4.320 0.003 0.000 0.220 191 A C 2.107 179.667 177.584 -0.041 0.000 1.170 191 A CA 2.076 54.116 52.037 0.004 0.000 0.636 191 A CB -0.431 18.588 19.000 0.033 0.000 0.810 191 A HN 0.445 nan 8.150 nan 0.000 0.448 192 M N -1.544 118.008 119.600 -0.080 0.000 2.514 192 M HA 0.219 4.701 4.480 0.003 0.000 0.258 192 M C 1.481 177.672 176.300 -0.181 0.000 1.119 192 M CA 1.023 56.259 55.300 -0.106 0.000 1.111 192 M CB -0.572 31.970 32.600 -0.097 0.000 1.390 192 M HN 0.422 nan 8.290 nan 0.000 0.475 193 L N -1.559 119.501 121.223 -0.273 0.000 2.694 193 L HA 0.376 4.718 4.340 0.003 0.000 0.228 193 L C 1.064 177.637 176.870 -0.495 0.000 1.048 193 L CA -0.218 54.311 54.840 -0.518 0.000 0.887 193 L CB -0.398 41.132 42.059 -0.881 0.000 1.265 193 L HN -0.028 nan 8.230 nan 0.000 0.492 194 A N 0.649 123.317 122.820 -0.253 0.000 2.531 194 A HA 0.037 4.359 4.320 0.003 0.000 0.236 194 A C 0.275 177.860 177.584 0.002 0.000 1.062 194 A CA 0.246 52.259 52.037 -0.040 0.000 0.760 194 A CB 0.070 19.093 19.000 0.038 0.000 0.995 194 A HN 0.263 nan 8.150 nan 0.000 0.501 195 D N 0.493 120.943 120.400 0.083 0.000 2.388 195 D HA 0.126 4.767 4.640 0.003 0.000 0.208 195 D C 0.261 176.601 176.300 0.067 0.000 1.035 195 D CA 0.937 54.979 54.000 0.070 0.000 0.875 195 D CB 0.452 41.312 40.800 0.099 0.000 0.984 195 D HN 0.751 nan 8.370 nan 0.000 0.508 196 E N -0.199 120.058 120.200 0.095 0.000 2.408 196 E HA 0.545 4.897 4.350 0.003 0.000 0.275 196 E C -1.273 175.390 176.600 0.105 0.000 0.935 196 E CA -0.770 55.680 56.400 0.082 0.000 0.775 196 E CB 3.494 33.245 29.700 0.085 0.000 1.277 196 E HN -0.299 nan 8.360 nan 0.000 0.455 197 V N 1.133 121.095 119.914 0.079 0.000 2.623 197 V HA 0.606 4.728 4.120 0.003 0.000 0.304 197 V C -0.545 175.602 176.094 0.088 0.000 1.054 197 V CA -0.594 61.757 62.300 0.086 0.000 0.882 197 V CB 1.583 33.425 31.823 0.032 0.000 1.002 197 V HN 0.821 nan 8.190 nan 0.000 0.424 198 A N 4.193 127.088 122.820 0.125 0.000 2.269 198 A HA 0.972 5.294 4.320 0.003 0.000 0.327 198 A C -0.899 176.695 177.584 0.016 0.000 1.112 198 A CA -0.669 51.429 52.037 0.103 0.000 0.865 198 A CB 1.822 20.930 19.000 0.179 0.000 1.227 198 A HN 0.850 nan 8.150 nan 0.000 0.498 199 V N 1.346 121.234 119.914 -0.042 0.000 2.532 199 V HA 0.313 4.435 4.120 0.003 0.000 0.294 199 V C -0.487 175.502 176.094 -0.175 0.000 1.036 199 V CA -0.053 62.179 62.300 -0.113 0.000 0.876 199 V CB 1.268 33.041 31.823 -0.083 0.000 1.012 199 V HN 0.941 nan 8.190 nan 0.000 0.432 200 M N 5.339 124.800 119.600 -0.231 0.000 2.318 200 M HA 0.691 5.173 4.480 0.003 0.000 0.347 200 M C -1.363 174.804 176.300 -0.222 0.000 1.175 200 M CA -0.445 54.722 55.300 -0.222 0.000 1.075 200 M CB 1.389 33.849 32.600 -0.233 0.000 1.614 200 M HN 0.516 nan 8.290 nan 0.000 0.456 201 L N 4.779 125.913 121.223 -0.148 0.000 2.611 201 L HA 0.320 4.662 4.340 0.003 0.000 0.263 201 L C -0.408 176.436 176.870 -0.043 0.000 0.969 201 L CA -0.563 54.209 54.840 -0.113 0.000 0.894 201 L CB 1.474 43.461 42.059 -0.120 0.000 1.229 201 L HN 0.849 nan 8.230 nan 0.000 0.416 202 N N 2.757 121.476 118.700 0.031 0.000 2.780 202 N HA -0.178 4.564 4.740 0.003 0.000 0.247 202 N C 0.969 176.474 175.510 -0.008 0.000 1.076 202 N CA 1.158 54.263 53.050 0.091 0.000 0.688 202 N CB -0.367 38.131 38.487 0.018 0.000 0.957 202 N HN 1.175 nan 8.380 nan 0.000 0.551 203 G N -0.182 108.672 108.800 0.090 0.000 2.284 203 G HA2 -0.373 3.589 3.960 0.003 0.000 0.261 203 G HA3 -0.373 3.589 3.960 0.003 0.000 0.261 203 G C 0.121 174.951 174.900 -0.115 0.000 0.997 203 G CA 0.944 45.999 45.100 -0.075 0.000 0.621 203 G HN 0.658 nan 8.290 nan 0.000 0.534 204 R N 0.267 120.703 120.500 -0.107 0.000 2.460 204 R HA 0.648 4.990 4.340 0.003 0.000 0.303 204 R C 0.076 176.305 176.300 -0.117 0.000 0.968 204 R CA -0.994 55.045 56.100 -0.102 0.000 0.889 204 R CB 0.444 30.695 30.300 -0.083 0.000 1.123 204 R HN 0.177 nan 8.270 nan 0.000 0.455 205 I N 6.226 126.721 120.570 -0.124 0.000 2.243 205 I HA 0.001 4.173 4.170 0.003 0.000 0.297 205 I C 1.466 177.546 176.117 -0.061 0.000 1.161 205 I CA -0.318 60.903 61.300 -0.132 0.000 1.298 205 I CB 1.019 38.933 38.000 -0.144 0.000 1.475 205 I HN 0.625 nan 8.210 nan 0.000 0.561 206 V N 4.831 124.705 119.914 -0.068 0.000 2.220 206 V HA -0.242 3.880 4.120 0.003 0.000 0.250 206 V C 0.868 176.950 176.094 -0.021 0.000 1.056 206 V CA 1.846 64.121 62.300 -0.042 0.000 1.016 206 V CB -0.527 31.267 31.823 -0.049 0.000 0.639 206 V HN 0.722 nan 8.190 nan 0.000 0.446 207 E N -1.783 118.405 120.200 -0.020 0.000 2.372 207 E HA 0.542 4.894 4.350 0.003 0.000 0.279 207 E C -0.738 175.867 176.600 0.010 0.000 0.946 207 E CA -0.654 55.744 56.400 -0.004 0.000 0.769 207 E CB 2.765 32.459 29.700 -0.011 0.000 1.230 207 E HN 0.243 nan 8.360 nan 0.000 0.442 208 K N 0.745 121.157 120.400 0.021 0.000 2.395 208 K HA 0.822 5.144 4.320 0.003 0.000 0.247 208 K C -0.393 176.211 176.600 0.007 0.000 0.973 208 K CA -0.311 55.998 56.287 0.037 0.000 0.828 208 K CB 1.954 34.496 32.500 0.070 0.000 1.272 208 K HN 0.654 nan 8.250 nan 0.000 0.439 209 G N 1.811 110.616 108.800 0.008 0.000 2.534 209 G HA2 0.086 4.048 3.960 0.003 0.000 0.142 209 G HA3 0.086 4.048 3.960 0.003 0.000 0.142 209 G C -1.640 173.255 174.900 -0.008 0.000 1.178 209 G CA -0.718 44.378 45.100 -0.006 0.000 1.037 209 G HN 0.446 nan 8.290 nan 0.000 0.474 210 K N 0.493 120.877 120.400 -0.026 0.000 2.259 210 K HA 0.596 4.918 4.320 0.003 0.000 0.252 210 K C 1.202 177.750 176.600 -0.086 0.000 0.936 210 K CA -0.870 55.401 56.287 -0.028 0.000 0.810 210 K CB 2.742 35.240 32.500 -0.004 0.000 1.143 210 K HN 0.331 nan 8.250 nan 0.000 0.427 211 L N 2.053 123.215 121.223 -0.102 0.000 1.976 211 L HA -0.345 3.997 4.340 0.003 0.000 0.223 211 L C 2.226 178.907 176.870 -0.315 0.000 1.081 211 L CA 1.918 56.594 54.840 -0.273 0.000 0.784 211 L CB -0.410 41.609 42.059 -0.066 0.000 0.896 211 L HN 0.690 nan 8.230 nan 0.000 0.438 212 K N -0.248 120.185 120.400 0.056 0.000 2.052 212 K HA -0.280 4.042 4.320 0.003 0.000 0.215 212 K C 1.917 178.578 176.600 0.101 0.000 1.053 212 K CA 2.214 58.633 56.287 0.220 0.000 0.934 212 K CB -0.315 32.274 32.500 0.148 0.000 0.717 212 K HN 0.437 nan 8.250 nan 0.000 0.450 213 E N 0.758 120.962 120.200 0.006 0.000 2.058 213 E HA -0.189 4.163 4.350 0.003 0.000 0.194 213 E C 2.109 178.678 176.600 -0.052 0.000 0.997 213 E CA 1.106 57.502 56.400 -0.007 0.000 0.801 213 E CB -0.175 29.515 29.700 -0.016 0.000 0.746 213 E HN 0.249 nan 8.360 nan 0.000 0.450 214 L N -0.009 121.107 121.223 -0.178 0.000 2.127 214 L HA -0.183 4.159 4.340 0.003 0.000 0.211 214 L C 2.083 178.826 176.870 -0.211 0.000 1.089 214 L CA 1.003 55.701 54.840 -0.237 0.000 0.757 214 L CB -0.397 41.447 42.059 -0.357 0.000 0.899 214 L HN 0.117 nan 8.230 nan 0.000 0.434 215 F N -0.063 119.907 119.950 0.032 0.000 2.025 215 F HA -0.217 4.311 4.527 0.003 0.000 0.291 215 F C 2.969 178.782 175.800 0.022 0.000 1.150 215 F CA 1.153 59.169 58.000 0.026 0.000 1.166 215 F CB -0.965 38.044 39.000 0.015 0.000 0.995 215 F HN 0.077 nan 8.300 nan 0.000 0.474 216 S N 1.338 117.182 115.700 0.240 0.000 2.393 216 S HA -0.332 4.140 4.470 0.003 0.000 0.235 216 S C 1.638 176.289 174.600 0.086 0.000 1.061 216 S CA 1.014 59.291 58.200 0.129 0.000 1.129 216 S CB -1.541 61.718 63.200 0.097 0.000 1.011 216 S HN 0.320 nan 8.310 nan 0.000 0.436 217 A N 2.469 125.327 122.820 0.063 0.000 3.046 217 A HA 0.271 4.593 4.320 0.003 0.000 0.259 217 A C 0.316 177.927 177.584 0.044 0.000 1.843 217 A CA -0.307 51.754 52.037 0.040 0.000 1.451 217 A CB -0.712 18.301 19.000 0.021 0.000 1.025 217 A HN 0.549 nan 8.150 nan 0.000 0.625 218 K N 1.498 121.934 120.400 0.060 0.000 2.402 218 K HA 0.073 4.394 4.320 0.003 0.000 0.285 218 K C -0.095 176.533 176.600 0.046 0.000 1.054 218 K CA -0.098 56.228 56.287 0.064 0.000 1.001 218 K CB 0.358 32.902 32.500 0.073 0.000 0.946 218 K HN 0.512 nan 8.250 nan 0.000 0.473 219 N N 2.264 120.990 118.700 0.044 0.000 2.275 219 N HA 0.041 4.783 4.740 0.003 0.000 0.236 219 N C 0.845 176.377 175.510 0.037 0.000 1.154 219 N CA 0.338 53.407 53.050 0.033 0.000 0.866 219 N CB 1.295 39.796 38.487 0.024 0.000 1.093 219 N HN 0.915 nan 8.380 nan 0.000 0.515 220 G N 1.503 110.331 108.800 0.047 0.000 2.205 220 G HA2 -0.356 3.605 3.960 0.003 0.000 0.269 220 G HA3 -0.356 3.605 3.960 0.003 0.000 0.269 220 G C 0.748 175.681 174.900 0.055 0.000 0.977 220 G CA 1.321 46.450 45.100 0.049 0.000 0.652 220 G HN 0.508 nan 8.290 nan 0.000 0.539 221 E N -1.405 118.829 120.200 0.058 0.000 2.629 221 E HA 0.239 4.591 4.350 0.003 0.000 0.197 221 E C 2.380 179.038 176.600 0.096 0.000 0.955 221 E CA 0.438 56.875 56.400 0.061 0.000 1.191 221 E CB 0.113 29.831 29.700 0.031 0.000 1.175 221 E HN 0.249 nan 8.360 nan 0.000 0.501 222 V N 1.748 121.710 119.914 0.081 0.000 2.667 222 V HA -0.110 4.012 4.120 0.003 0.000 0.252 222 V C 2.321 178.514 176.094 0.165 0.000 1.065 222 V CA 1.594 63.964 62.300 0.116 0.000 1.083 222 V CB -0.356 31.500 31.823 0.054 0.000 0.692 222 V HN 0.393 nan 8.190 nan 0.000 0.468 223 A N -0.040 122.854 122.820 0.124 0.000 1.877 223 A HA -0.263 4.059 4.320 0.003 0.000 0.216 223 A C 2.282 179.952 177.584 0.145 0.000 1.186 223 A CA 1.977 54.095 52.037 0.135 0.000 0.620 223 A CB -0.491 18.567 19.000 0.098 0.000 0.822 223 A HN 0.579 nan 8.150 nan 0.000 0.443 224 E N -1.264 119.015 120.200 0.132 0.000 2.038 224 E HA -0.233 4.119 4.350 0.003 0.000 0.195 224 E C 1.821 178.514 176.600 0.154 0.000 1.000 224 E CA 1.566 58.040 56.400 0.122 0.000 0.803 224 E CB -0.305 29.463 29.700 0.114 0.000 0.750 224 E HN 0.555 nan 8.360 nan 0.000 0.448 225 F N 1.326 121.310 119.950 0.057 0.000 2.069 225 F HA -0.161 4.368 4.527 0.003 0.000 0.298 225 F C 1.857 177.711 175.800 0.091 0.000 1.113 225 F CA 1.454 59.491 58.000 0.062 0.000 1.214 225 F CB -0.162 38.867 39.000 0.048 0.000 0.978 225 F HN 0.013 nan 8.300 nan 0.000 0.474 226 L N 0.402 121.702 121.223 0.129 0.000 2.622 226 L HA -0.055 4.287 4.340 0.003 0.000 0.233 226 L C 2.247 179.212 176.870 0.158 0.000 1.156 226 L CA 0.828 55.757 54.840 0.149 0.000 0.866 226 L CB -1.051 41.201 42.059 0.322 0.000 0.980 226 L HN 0.319 nan 8.230 nan 0.000 0.448 227 S N -0.003 115.730 115.700 0.055 0.000 2.555 227 S HA -0.056 4.416 4.470 0.003 0.000 0.230 227 S C 1.999 176.569 174.600 -0.051 0.000 0.978 227 S CA 0.569 58.778 58.200 0.015 0.000 0.934 227 S CB -0.050 63.162 63.200 0.020 0.000 0.766 227 S HN 0.365 nan 8.310 nan 0.000 0.533 228 A N 2.089 124.852 122.820 -0.096 0.000 2.225 228 A HA 0.012 4.334 4.320 0.003 0.000 0.215 228 A C 2.169 179.694 177.584 -0.098 0.000 1.164 228 A CA 0.571 52.540 52.037 -0.113 0.000 0.710 228 A CB -0.456 18.437 19.000 -0.179 0.000 0.780 228 A HN 0.412 nan 8.150 nan 0.000 0.473 229 R N 1.053 121.487 120.500 -0.110 0.000 2.105 229 R HA -0.138 4.204 4.340 0.003 0.000 0.239 229 R C 1.469 177.690 176.300 -0.133 0.000 1.135 229 R CA 1.445 57.449 56.100 -0.159 0.000 0.967 229 R CB -1.009 29.087 30.300 -0.339 0.000 0.861 229 R HN 0.661 nan 8.270 nan 0.000 0.442 230 N N 1.212 119.845 118.700 -0.112 0.000 2.069 230 N HA -0.154 4.588 4.740 0.003 0.000 0.191 230 N C 2.060 177.530 175.510 -0.067 0.000 1.031 230 N CA 1.275 54.274 53.050 -0.085 0.000 0.852 230 N CB -0.531 37.917 38.487 -0.064 0.000 1.018 230 N HN 0.246 nan 8.380 nan 0.000 0.423 231 L N 0.704 121.890 121.223 -0.061 0.000 2.083 231 L HA -0.091 4.251 4.340 0.003 0.000 0.209 231 L C 2.387 179.228 176.870 -0.049 0.000 1.083 231 L CA 0.821 55.632 54.840 -0.048 0.000 0.752 231 L CB -0.562 41.470 42.059 -0.045 0.000 0.899 231 L HN 0.093 nan 8.230 nan 0.000 0.433 232 L N -0.477 120.709 121.223 -0.061 0.000 2.093 232 L HA -0.184 4.158 4.340 0.003 0.000 0.208 232 L C 2.483 179.319 176.870 -0.056 0.000 1.085 232 L CA 1.037 55.843 54.840 -0.056 0.000 0.755 232 L CB -0.269 41.752 42.059 -0.063 0.000 0.904 232 L HN 0.289 nan 8.230 nan 0.000 0.435 233 L N -0.684 120.499 121.223 -0.067 0.000 2.095 233 L HA -0.158 4.184 4.340 0.003 0.000 0.204 233 L C 2.560 179.401 176.870 -0.048 0.000 1.080 233 L CA 1.122 55.924 54.840 -0.063 0.000 0.759 233 L CB -0.462 41.550 42.059 -0.079 0.000 0.914 233 L HN 0.168 nan 8.230 nan 0.000 0.439 234 K N -0.084 120.289 120.400 -0.045 0.000 2.103 234 K HA -0.136 4.186 4.320 0.003 0.000 0.207 234 K C 2.054 178.637 176.600 -0.029 0.000 1.048 234 K CA 1.152 57.418 56.287 -0.034 0.000 0.930 234 K CB -0.266 32.215 32.500 -0.031 0.000 0.716 234 K HN 0.099 nan 8.250 nan 0.000 0.444 235 V N 1.755 121.651 119.914 -0.030 0.000 2.358 235 V HA -0.253 3.869 4.120 0.003 0.000 0.246 235 V C 2.479 178.559 176.094 -0.024 0.000 1.047 235 V CA 2.207 64.491 62.300 -0.025 0.000 1.035 235 V CB -0.500 31.307 31.823 -0.025 0.000 0.658 235 V HN 0.438 nan 8.190 nan 0.000 0.452 236 S N 0.064 115.747 115.700 -0.029 0.000 2.399 236 S HA -0.238 4.234 4.470 0.003 0.000 0.231 236 S C 1.882 176.467 174.600 -0.024 0.000 1.022 236 S CA 1.406 59.590 58.200 -0.027 0.000 0.983 236 S CB -0.388 62.793 63.200 -0.032 0.000 0.803 236 S HN 0.637 nan 8.310 nan 0.000 0.480 237 K N 1.269 121.654 120.400 -0.025 0.000 2.001 237 K HA 0.149 4.471 4.320 0.003 0.000 0.208 237 K C 2.065 178.654 176.600 -0.018 0.000 1.048 237 K CA 1.552 57.826 56.287 -0.022 0.000 0.932 237 K CB -0.480 32.006 32.500 -0.024 0.000 0.715 237 K HN 0.380 nan 8.250 nan 0.000 0.437 238 I N 1.520 122.079 120.570 -0.018 0.000 2.657 238 I HA -0.167 4.005 4.170 0.003 0.000 0.261 238 I C 0.575 176.684 176.117 -0.013 0.000 1.212 238 I CA 0.773 62.064 61.300 -0.015 0.000 1.453 238 I CB -0.309 37.683 38.000 -0.014 0.000 1.092 238 I HN 0.063 nan 8.210 nan 0.000 0.452 239 L N 0.316 121.531 121.223 -0.014 0.000 2.346 239 L HA 0.387 4.729 4.340 0.003 0.000 0.274 239 L C -0.261 176.601 176.870 -0.013 0.000 1.007 239 L CA -0.996 53.837 54.840 -0.013 0.000 0.818 239 L CB 1.219 43.270 42.059 -0.013 0.000 1.284 239 L HN -0.014 nan 8.230 nan 0.000 0.424 240 D N 0.000 120.393 120.400 -0.011 0.000 6.856 240 D HA 0.000 4.642 4.640 0.003 0.000 0.175 240 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 240 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683