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 1ali_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQENT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.447 176.300 0.244 0.000 1.140 4 M CA 0.000 55.342 55.300 0.069 0.000 0.988 4 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 5 P HA 0.414 nan 4.420 nan 0.000 0.280 5 P C -0.804 176.617 177.300 0.201 0.000 1.244 5 P CA -0.476 62.722 63.100 0.163 0.000 0.784 5 P CB 1.010 32.762 31.700 0.086 0.000 0.913 6 V N 1.611 121.552 119.914 0.045 0.000 2.716 6 V HA 0.394 4.513 4.120 -0.003 0.000 0.304 6 V C 0.251 176.370 176.094 0.041 0.000 1.053 6 V CA -1.117 61.158 62.300 -0.042 0.000 0.984 6 V CB 0.923 32.603 31.823 -0.239 0.000 1.021 6 V HN 0.314 nan 8.190 nan 0.000 0.467 7 L N 3.051 124.329 121.223 0.092 0.000 2.530 7 L HA 0.236 4.574 4.340 -0.003 0.000 0.273 7 L C 1.381 178.352 176.870 0.168 0.000 1.141 7 L CA 0.299 55.209 54.840 0.117 0.000 0.905 7 L CB -0.086 42.078 42.059 0.174 0.000 1.202 7 L HN 0.846 nan 8.230 nan 0.000 0.473 8 E N 1.921 122.156 120.200 0.058 0.000 2.112 8 E HA -0.034 4.314 4.350 -0.003 0.000 0.190 8 E C 0.528 177.108 176.600 -0.033 0.000 0.979 8 E CA 0.680 57.119 56.400 0.065 0.000 0.814 8 E CB 0.284 29.990 29.700 0.010 0.000 0.762 8 E HN 0.519 nan 8.360 nan 0.000 0.460 9 N N -0.241 118.267 118.700 -0.321 0.000 2.572 9 N HA 0.098 4.837 4.740 -0.003 0.000 0.287 9 N C -1.040 173.973 175.510 -0.827 0.000 1.136 9 N CA -0.145 52.476 53.050 -0.716 0.000 0.900 9 N CB 0.981 39.269 38.487 -0.332 0.000 1.484 9 N HN -0.102 nan 8.380 nan 0.000 0.526 10 R N 1.213 120.810 120.500 -1.505 0.000 2.700 10 R HA 0.328 4.666 4.340 -0.003 0.000 0.377 10 R C -0.013 176.027 176.300 -0.434 0.000 1.130 10 R CA -0.289 55.392 56.100 -0.699 0.000 1.055 10 R CB 0.667 30.752 30.300 -0.357 0.000 1.387 10 R HN 0.495 nan 8.270 nan 0.000 0.580 11 A N 0.757 123.322 122.820 -0.425 0.000 2.287 11 A HA 0.638 4.957 4.320 -0.003 0.000 0.273 11 A C 0.254 177.774 177.584 -0.107 0.000 1.091 11 A CA -0.333 51.620 52.037 -0.140 0.000 0.817 11 A CB 0.454 19.403 19.000 -0.085 0.000 1.069 11 A HN 0.348 nan 8.150 nan 0.000 0.492 12 A N 0.653 123.440 122.820 -0.056 0.000 2.580 12 A HA 0.186 4.505 4.320 -0.003 0.000 0.244 12 A C 0.985 178.535 177.584 -0.056 0.000 1.045 12 A CA 0.048 52.057 52.037 -0.047 0.000 0.761 12 A CB 0.031 19.012 19.000 -0.032 0.000 0.962 12 A HN 0.779 nan 8.150 nan 0.000 0.512 13 Q N 1.502 121.269 119.800 -0.056 0.000 2.364 13 Q HA 0.038 4.376 4.340 -0.003 0.000 0.207 13 Q C 1.129 177.105 176.000 -0.041 0.000 0.970 13 Q CA 1.440 57.211 55.803 -0.054 0.000 0.888 13 Q CB -0.017 28.690 28.738 -0.052 0.000 0.951 13 Q HN 0.981 nan 8.270 nan 0.000 0.469 14 G N -0.470 108.310 108.800 -0.034 0.000 3.008 14 G HA2 0.054 4.012 3.960 -0.003 0.000 0.148 14 G HA3 0.054 4.012 3.960 -0.003 0.000 0.148 14 G C -1.492 173.394 174.900 -0.024 0.000 1.184 14 G CA -0.436 44.647 45.100 -0.027 0.000 1.087 14 G HN 0.062 nan 8.290 nan 0.000 0.602 15 D N 1.540 121.927 120.400 -0.021 0.000 2.338 15 D HA 0.141 4.779 4.640 -0.003 0.000 0.255 15 D C 1.980 178.270 176.300 -0.018 0.000 1.237 15 D CA -0.476 53.513 54.000 -0.018 0.000 0.883 15 D CB 0.569 41.359 40.800 -0.016 0.000 1.087 15 D HN 0.443 nan 8.370 nan 0.000 0.485 16 I N 1.436 121.995 120.570 -0.018 0.000 2.916 16 I HA -0.127 4.041 4.170 -0.003 0.000 0.267 16 I C 1.341 177.450 176.117 -0.014 0.000 1.263 16 I CA 1.123 62.413 61.300 -0.017 0.000 1.471 16 I CB -0.515 37.475 38.000 -0.017 0.000 1.089 16 I HN 0.314 nan 8.210 nan 0.000 0.468 17 T N -1.389 113.157 114.554 -0.014 0.000 3.081 17 T HA 0.506 4.855 4.350 -0.003 0.000 0.250 17 T C 0.808 175.502 174.700 -0.011 0.000 1.100 17 T CA 0.164 62.258 62.100 -0.012 0.000 1.038 17 T CB -0.108 68.753 68.868 -0.011 0.000 0.962 17 T HN 0.417 nan 8.240 nan 0.000 0.516 18 A N 1.946 124.759 122.820 -0.012 0.000 2.281 18 A HA 0.753 5.071 4.320 -0.003 0.000 0.329 18 A C -2.717 174.860 177.584 -0.011 0.000 1.122 18 A CA -2.203 49.828 52.037 -0.011 0.000 0.850 18 A CB 0.312 19.304 19.000 -0.012 0.000 1.207 18 A HN 0.192 nan 8.150 nan 0.000 0.495 19 P HA 0.262 nan 4.420 nan 0.000 0.264 19 P C 0.969 178.262 177.300 -0.012 0.000 1.193 19 P CA 1.990 65.084 63.100 -0.010 0.000 0.763 19 P CB 0.586 32.280 31.700 -0.009 0.000 0.810 20 G N 2.972 111.765 108.800 -0.012 0.000 2.189 20 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.267 20 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.267 20 G C 1.266 176.155 174.900 -0.018 0.000 0.975 20 G CA 0.443 45.534 45.100 -0.015 0.000 0.644 20 G HN 0.737 nan 8.290 nan 0.000 0.537 21 G N 0.107 108.897 108.800 -0.017 0.000 2.448 21 G HA2 0.308 4.266 3.960 -0.003 0.000 0.218 21 G HA3 0.308 4.266 3.960 -0.003 0.000 0.218 21 G C 1.600 176.486 174.900 -0.022 0.000 1.135 21 G CA 1.798 46.886 45.100 -0.020 0.000 0.784 21 G HN 1.561 nan 8.290 nan 0.000 0.543 22 A N 0.015 122.823 122.820 -0.019 0.000 2.275 22 A HA 0.389 4.707 4.320 -0.003 0.000 0.212 22 A C 1.272 178.843 177.584 -0.022 0.000 1.201 22 A CA -0.460 51.565 52.037 -0.020 0.000 0.843 22 A CB -0.004 18.987 19.000 -0.015 0.000 0.873 22 A HN 0.305 nan 8.150 nan 0.000 0.492 23 R N -0.067 120.419 120.500 -0.025 0.000 2.623 23 R HA 0.185 4.524 4.340 -0.003 0.000 0.271 23 R C 0.647 176.922 176.300 -0.041 0.000 1.043 23 R CA 0.135 56.219 56.100 -0.028 0.000 1.083 23 R CB 0.409 30.693 30.300 -0.028 0.000 0.974 23 R HN 0.352 nan 8.270 nan 0.000 0.436 24 R N 1.577 122.051 120.500 -0.043 0.000 2.254 24 R HA 0.204 4.542 4.340 -0.003 0.000 0.193 24 R C 0.215 176.467 176.300 -0.079 0.000 0.929 24 R CA 0.203 56.261 56.100 -0.070 0.000 1.038 24 R CB 0.370 30.639 30.300 -0.052 0.000 1.009 24 R HN 0.394 nan 8.270 nan 0.000 0.512 25 L N 0.555 121.747 121.223 -0.051 0.000 2.343 25 L HA 0.259 4.598 4.340 -0.003 0.000 0.275 25 L C 1.197 178.040 176.870 -0.045 0.000 1.056 25 L CA -0.186 54.627 54.840 -0.046 0.000 0.804 25 L CB 1.818 43.860 42.059 -0.028 0.000 1.203 25 L HN 0.099 nan 8.230 nan 0.000 0.440 26 T N -2.773 111.755 114.554 -0.044 0.000 3.003 26 T HA 0.423 4.771 4.350 -0.003 0.000 0.261 26 T C 0.441 175.124 174.700 -0.027 0.000 1.003 26 T CA 0.179 62.256 62.100 -0.038 0.000 0.917 26 T CB 0.753 69.595 68.868 -0.044 0.000 1.084 26 T HN 0.763 nan 8.240 nan 0.000 0.522 27 G N 0.370 109.156 108.800 -0.024 0.000 2.554 27 G HA2 0.449 4.407 3.960 -0.003 0.000 0.306 27 G HA3 0.449 4.407 3.960 -0.003 0.000 0.306 27 G C -2.136 172.756 174.900 -0.013 0.000 1.320 27 G CA -0.809 44.281 45.100 -0.017 0.000 0.800 27 G HN 0.165 nan 8.290 nan 0.000 0.481 28 D N -0.438 119.957 120.400 -0.009 0.000 2.424 28 D HA 0.319 4.957 4.640 -0.003 0.000 0.244 28 D C 1.172 177.470 176.300 -0.004 0.000 1.134 28 D CA 0.032 54.029 54.000 -0.006 0.000 0.881 28 D CB 0.959 41.756 40.800 -0.004 0.000 1.191 28 D HN 0.179 nan 8.370 nan 0.000 0.445 29 Q N 2.050 121.850 119.800 -0.001 0.000 2.356 29 Q HA -0.003 4.335 4.340 -0.003 0.000 0.205 29 Q C 1.665 177.668 176.000 0.004 0.000 0.901 29 Q CA 0.270 56.074 55.803 0.002 0.000 0.938 29 Q CB 0.187 28.928 28.738 0.006 0.000 1.081 29 Q HN 0.580 nan 8.270 nan 0.000 0.517 30 T N 1.758 116.314 114.554 0.002 0.000 2.597 30 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 30 T C 1.880 176.580 174.700 0.001 0.000 1.053 30 T CA 2.070 64.171 62.100 0.002 0.000 1.165 30 T CB -0.219 68.649 68.868 0.001 0.000 0.863 30 T HN 0.451 nan 8.240 nan 0.000 0.427 31 A N 1.205 124.025 122.820 0.000 0.000 1.933 31 A HA 0.204 4.523 4.320 -0.003 0.000 0.218 31 A C 2.627 180.212 177.584 0.002 0.000 1.175 31 A CA 1.813 53.850 52.037 -0.001 0.000 0.628 31 A CB -1.015 17.984 19.000 -0.002 0.000 0.814 31 A HN 0.539 nan 8.150 nan 0.000 0.444 32 A N -0.862 121.961 122.820 0.005 0.000 1.930 32 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 32 A C 2.052 179.644 177.584 0.014 0.000 1.175 32 A CA 1.534 53.578 52.037 0.012 0.000 0.627 32 A CB -0.461 18.549 19.000 0.016 0.000 0.815 32 A HN 0.423 nan 8.150 nan 0.000 0.443 33 L N -0.532 120.698 121.223 0.011 0.000 2.093 33 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 33 L C 2.565 179.434 176.870 -0.002 0.000 1.085 33 L CA 1.556 56.401 54.840 0.009 0.000 0.755 33 L CB -0.433 41.632 42.059 0.009 0.000 0.904 33 L HN 0.315 nan 8.230 nan 0.000 0.435 34 R N -0.520 119.977 120.500 -0.005 0.000 2.105 34 R HA -0.161 4.177 4.340 -0.003 0.000 0.239 34 R C 1.439 177.727 176.300 -0.019 0.000 1.135 34 R CA 1.499 57.592 56.100 -0.012 0.000 0.967 34 R CB -0.309 29.985 30.300 -0.010 0.000 0.861 34 R HN 0.388 nan 8.270 nan 0.000 0.442 35 D N -0.564 119.829 120.400 -0.012 0.000 2.371 35 D HA -0.025 4.613 4.640 -0.003 0.000 0.221 35 D C 0.998 177.282 176.300 -0.027 0.000 0.986 35 D CA 0.816 54.807 54.000 -0.016 0.000 0.899 35 D CB 0.249 41.047 40.800 -0.002 0.000 0.902 35 D HN 0.061 nan 8.370 nan 0.000 0.530 36 S N -0.307 115.377 115.700 -0.026 0.000 2.535 36 S HA 0.162 4.630 4.470 -0.003 0.000 0.214 36 S C 0.896 175.443 174.600 -0.089 0.000 0.980 36 S CA -0.201 57.970 58.200 -0.048 0.000 0.907 36 S CB 0.686 63.883 63.200 -0.005 0.000 0.790 36 S HN 0.180 nan 8.310 nan 0.000 0.510 37 L N 2.050 123.228 121.223 -0.074 0.000 2.257 37 L HA 0.548 4.887 4.340 -0.003 0.000 0.290 37 L C 0.010 176.812 176.870 -0.114 0.000 1.044 37 L CA -0.270 54.518 54.840 -0.088 0.000 0.810 37 L CB 1.328 43.351 42.059 -0.059 0.000 1.193 37 L HN 0.020 nan 8.230 nan 0.000 0.425 38 S N 1.096 116.699 115.700 -0.163 0.000 2.566 38 S HA 0.317 4.785 4.470 -0.003 0.000 0.273 38 S C -0.460 173.944 174.600 -0.327 0.000 1.157 38 S CA -0.801 57.281 58.200 -0.196 0.000 0.938 38 S CB 1.358 64.444 63.200 -0.189 0.000 1.087 38 S HN 0.705 nan 8.310 nan 0.000 0.474 39 D N 2.738 122.952 120.400 -0.309 0.000 2.368 39 D HA 0.127 4.765 4.640 -0.003 0.000 0.218 39 D C 0.528 176.614 176.300 -0.356 0.000 1.112 39 D CA -0.315 53.393 54.000 -0.486 0.000 0.834 39 D CB -0.115 40.579 40.800 -0.176 0.000 0.953 39 D HN 0.678 nan 8.370 nan 0.000 0.505 40 K N 0.126 120.388 120.400 -0.231 0.000 2.230 40 K HA 0.322 4.641 4.320 -0.003 0.000 0.253 40 K C -2.548 174.075 176.600 0.039 0.000 1.008 40 K CA -1.367 54.879 56.287 -0.069 0.000 0.910 40 K CB -0.139 32.322 32.500 -0.066 0.000 0.994 40 K HN -0.182 nan 8.250 nan 0.000 0.495 41 P HA 0.042 nan 4.420 nan 0.000 0.272 41 P C -1.255 176.101 177.300 0.093 0.000 1.223 41 P CA -0.289 62.902 63.100 0.151 0.000 0.784 41 P CB 1.034 32.775 31.700 0.069 0.000 0.923 42 A N 2.519 125.398 122.820 0.098 0.000 2.289 42 A HA 0.240 4.558 4.320 -0.003 0.000 0.298 42 A C 1.241 178.820 177.584 -0.009 0.000 1.208 42 A CA -0.376 51.682 52.037 0.035 0.000 0.845 42 A CB 0.163 19.186 19.000 0.039 0.000 1.125 42 A HN 0.597 nan 8.150 nan 0.000 0.517 43 K N 1.861 122.243 120.400 -0.029 0.000 2.186 43 K HA 0.003 4.322 4.320 -0.003 0.000 0.202 43 K C 0.009 176.550 176.600 -0.099 0.000 1.052 43 K CA 0.899 57.164 56.287 -0.036 0.000 0.965 43 K CB 0.003 32.493 32.500 -0.016 0.000 0.746 43 K HN 0.821 nan 8.250 nan 0.000 0.457 44 N N -0.156 118.441 118.700 -0.173 0.000 2.455 44 N HA 0.376 5.115 4.740 -0.003 0.000 0.278 44 N C -1.204 174.137 175.510 -0.280 0.000 1.291 44 N CA -0.564 52.240 53.050 -0.411 0.000 0.780 44 N CB 2.066 40.073 38.487 -0.801 0.000 1.520 44 N HN -0.063 nan 8.380 nan 0.000 0.486 45 I N 1.403 121.779 120.570 -0.323 0.000 2.607 45 I HA 0.432 4.600 4.170 -0.003 0.000 0.290 45 I C -0.917 175.060 176.117 -0.234 0.000 1.129 45 I CA -0.514 60.694 61.300 -0.154 0.000 1.042 45 I CB 2.307 40.325 38.000 0.031 0.000 1.242 45 I HN 0.285 nan 8.210 nan 0.000 0.421 46 I N 6.678 127.162 120.570 -0.144 0.000 2.410 46 I HA 0.332 4.500 4.170 -0.003 0.000 0.286 46 I C -1.044 174.985 176.117 -0.146 0.000 1.009 46 I CA -0.725 60.493 61.300 -0.138 0.000 1.111 46 I CB 2.076 40.068 38.000 -0.013 0.000 1.262 46 I HN 0.281 nan 8.210 nan 0.000 0.443 47 L N 8.309 129.399 121.223 -0.221 0.000 2.298 47 L HA 0.528 4.866 4.340 -0.003 0.000 0.284 47 L C -1.213 175.547 176.870 -0.184 0.000 1.013 47 L CA -0.250 54.480 54.840 -0.184 0.000 0.824 47 L CB 0.924 42.887 42.059 -0.161 0.000 1.221 47 L HN 0.367 nan 8.230 nan 0.000 0.418 48 L N 6.461 127.579 121.223 -0.175 0.000 2.296 48 L HA 0.508 4.847 4.340 -0.003 0.000 0.286 48 L C -0.449 176.296 176.870 -0.207 0.000 1.023 48 L CA -0.440 54.300 54.840 -0.166 0.000 0.812 48 L CB 1.644 43.616 42.059 -0.145 0.000 1.223 48 L HN 0.503 nan 8.230 nan 0.000 0.421 49 I N 2.466 122.922 120.570 -0.190 0.000 2.406 49 I HA 0.402 4.570 4.170 -0.003 0.000 0.290 49 I C 0.626 176.659 176.117 -0.140 0.000 0.999 49 I CA -0.327 60.846 61.300 -0.213 0.000 1.124 49 I CB 1.852 39.727 38.000 -0.209 0.000 1.289 49 I HN 0.579 nan 8.210 nan 0.000 0.441 50 G N 4.718 113.431 108.800 -0.146 0.000 2.347 50 G HA2 0.196 4.154 3.960 -0.003 0.000 0.314 50 G HA3 0.196 4.154 3.960 -0.003 0.000 0.314 50 G C -0.346 174.495 174.900 -0.099 0.000 1.126 50 G CA -0.320 44.707 45.100 -0.121 0.000 0.929 50 G HN 0.574 nan 8.290 nan 0.000 0.441 51 D N 1.821 122.187 120.400 -0.056 0.000 2.417 51 D HA 0.328 4.967 4.640 -0.003 0.000 0.250 51 D C 1.464 177.725 176.300 -0.065 0.000 1.166 51 D CA 1.424 55.398 54.000 -0.043 0.000 0.881 51 D CB 0.985 41.818 40.800 0.055 0.000 1.164 51 D HN 0.805 nan 8.370 nan 0.000 0.467 52 G N 4.106 112.780 108.800 -0.210 0.000 2.162 52 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 52 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 52 G C 0.769 175.661 174.900 -0.013 0.000 0.976 52 G CA 0.365 45.446 45.100 -0.031 0.000 0.655 52 G HN 0.571 nan 8.290 nan 0.000 0.533 53 M N 2.331 121.884 119.600 -0.079 0.000 3.596 53 M HA 0.399 4.878 4.480 -0.003 0.000 0.212 53 M C 1.242 177.524 176.300 -0.030 0.000 1.519 53 M CA 0.558 55.824 55.300 -0.057 0.000 1.670 53 M CB -0.778 31.766 32.600 -0.094 0.000 1.113 53 M HN 0.305 nan 8.290 nan 0.000 0.565 54 G N 0.937 109.746 108.800 0.014 0.000 2.621 54 G HA2 0.043 4.001 3.960 -0.003 0.000 0.271 54 G HA3 0.043 4.001 3.960 -0.003 0.000 0.271 54 G C 0.367 175.291 174.900 0.040 0.000 1.236 54 G CA -0.445 44.681 45.100 0.045 0.000 0.958 54 G HN 0.621 nan 8.290 nan 0.000 0.512 55 D N -0.656 119.777 120.400 0.054 0.000 2.182 55 D HA -0.155 4.483 4.640 -0.003 0.000 0.201 55 D C 2.454 178.785 176.300 0.051 0.000 0.986 55 D CA 1.529 55.559 54.000 0.050 0.000 0.847 55 D CB 0.133 40.966 40.800 0.055 0.000 0.942 55 D HN 0.300 nan 8.370 nan 0.000 0.467 56 S N 0.469 116.199 115.700 0.049 0.000 2.368 56 S HA -0.181 4.287 4.470 -0.003 0.000 0.225 56 S C 1.747 176.369 174.600 0.037 0.000 1.030 56 S CA 1.244 59.466 58.200 0.037 0.000 0.999 56 S CB 0.081 63.297 63.200 0.026 0.000 0.844 56 S HN 0.097 nan 8.310 nan 0.000 0.459 57 E N 1.014 121.235 120.200 0.036 0.000 2.106 57 E HA 0.048 4.396 4.350 -0.003 0.000 0.192 57 E C 1.891 178.526 176.600 0.058 0.000 0.984 57 E CA 0.962 57.380 56.400 0.031 0.000 0.806 57 E CB -0.246 29.459 29.700 0.008 0.000 0.750 57 E HN 0.581 nan 8.360 nan 0.000 0.458 58 I N 0.459 121.070 120.570 0.067 0.000 2.252 58 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 58 I C 1.905 178.134 176.117 0.187 0.000 1.102 58 I CA 1.240 62.619 61.300 0.133 0.000 1.385 58 I CB -0.404 37.656 38.000 0.099 0.000 1.064 58 I HN 0.111 nan 8.210 nan 0.000 0.414 59 T N 0.900 115.520 114.554 0.111 0.000 2.737 59 T HA -0.110 4.238 4.350 -0.003 0.000 0.265 59 T C 2.135 176.888 174.700 0.087 0.000 1.038 59 T CA 1.367 63.517 62.100 0.084 0.000 1.144 59 T CB -0.352 68.550 68.868 0.056 0.000 0.866 59 T HN 0.448 nan 8.240 nan 0.000 0.434 60 A N 1.605 124.479 122.820 0.090 0.000 1.908 60 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 60 A C 2.643 180.325 177.584 0.163 0.000 1.181 60 A CA 1.940 54.038 52.037 0.101 0.000 0.627 60 A CB -1.136 17.907 19.000 0.070 0.000 0.818 60 A HN 0.518 nan 8.150 nan 0.000 0.445 61 A N -0.660 122.279 122.820 0.198 0.000 1.930 61 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 61 A C 2.262 180.031 177.584 0.309 0.000 1.175 61 A CA 1.586 53.808 52.037 0.308 0.000 0.627 61 A CB -0.461 18.735 19.000 0.327 0.000 0.815 61 A HN 0.548 nan 8.150 nan 0.000 0.443 62 R N -0.250 120.318 120.500 0.112 0.000 2.066 62 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 62 R C 1.782 177.996 176.300 -0.144 0.000 1.131 62 R CA 1.672 57.545 56.100 -0.378 0.000 0.955 62 R CB -0.323 29.763 30.300 -0.356 0.000 0.851 62 R HN 0.499 nan 8.270 nan 0.000 0.432 63 N N 0.068 118.766 118.700 -0.004 0.000 2.069 63 N HA -0.229 4.509 4.740 -0.003 0.000 0.191 63 N C 1.488 177.026 175.510 0.047 0.000 1.031 63 N CA 1.489 54.549 53.050 0.018 0.000 0.852 63 N CB -0.689 37.831 38.487 0.055 0.000 1.018 63 N HN 0.306 nan 8.380 nan 0.000 0.423 64 Y N 0.988 121.312 120.300 0.040 0.000 2.109 64 Y HA -0.045 4.503 4.550 -0.003 0.000 0.285 64 Y C 2.261 178.217 175.900 0.092 0.000 1.131 64 Y CA 1.982 60.131 58.100 0.081 0.000 1.121 64 Y CB -0.463 38.090 38.460 0.154 0.000 0.987 64 Y HN 0.076 nan 8.280 nan 0.000 0.495 65 A N -0.594 122.406 122.820 0.301 0.000 2.016 65 A HA -0.011 4.307 4.320 -0.003 0.000 0.217 65 A C 1.694 179.295 177.584 0.028 0.000 1.162 65 A CA 1.574 53.759 52.037 0.246 0.000 0.662 65 A CB -0.169 19.115 19.000 0.474 0.000 0.812 65 A HN 0.541 nan 8.150 nan 0.000 0.450 66 E N -1.332 118.809 120.200 -0.098 0.000 2.601 66 E HA 0.330 4.678 4.350 -0.003 0.000 0.219 66 E C 0.615 177.151 176.600 -0.106 0.000 0.964 66 E CA 0.553 56.876 56.400 -0.129 0.000 1.050 66 E CB 0.568 30.111 29.700 -0.262 0.000 1.068 66 E HN 0.701 nan 8.360 nan 0.000 0.496 67 G N 1.332 110.071 108.800 -0.102 0.000 2.705 67 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.686 67 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.686 67 G C 0.801 175.660 174.900 -0.068 0.000 1.285 67 G CA -0.180 44.873 45.100 -0.078 0.000 0.800 67 G HN 0.193 nan 8.290 nan 0.000 0.611 68 A N 0.505 123.298 122.820 -0.044 0.000 1.948 68 A HA 0.214 4.532 4.320 -0.003 0.000 0.220 68 A C 2.619 180.186 177.584 -0.028 0.000 1.177 68 A CA 2.673 54.692 52.037 -0.031 0.000 0.636 68 A CB -0.540 18.451 19.000 -0.016 0.000 0.815 68 A HN 2.419 nan 8.150 nan 0.000 0.449 69 G N -0.994 107.790 108.800 -0.028 0.000 3.233 69 G HA2 0.423 4.382 3.960 -0.003 0.000 0.227 69 G HA3 0.423 4.382 3.960 -0.003 0.000 0.227 69 G C 0.697 175.589 174.900 -0.013 0.000 1.175 69 G CA 0.580 45.668 45.100 -0.019 0.000 0.781 69 G HN 0.731 nan 8.290 nan 0.000 0.542 70 G N -0.327 108.456 108.800 -0.027 0.000 2.516 70 G HA2 0.471 4.429 3.960 -0.003 0.000 0.276 70 G HA3 0.471 4.429 3.960 -0.003 0.000 0.276 70 G C -1.035 173.909 174.900 0.073 0.000 1.390 70 G CA -0.649 44.443 45.100 -0.013 0.000 1.050 70 G HN 0.367 nan 8.290 nan 0.000 0.519 71 F N -1.357 118.495 119.950 -0.165 0.000 2.639 71 F HA 0.520 5.045 4.527 -0.003 0.000 0.326 71 F C -1.846 173.906 175.800 -0.081 0.000 1.150 71 F CA -1.652 56.281 58.000 -0.111 0.000 1.057 71 F CB 1.107 40.082 39.000 -0.041 0.000 1.300 71 F HN 0.276 nan 8.300 nan 0.000 0.486 72 F N 5.813 125.477 119.950 -0.478 0.000 2.445 72 F HA 0.348 4.873 4.527 -0.003 0.000 0.359 72 F C 1.239 176.521 175.800 -0.863 0.000 1.101 72 F CA -0.377 57.343 58.000 -0.466 0.000 1.177 72 F CB 1.231 40.049 39.000 -0.303 0.000 1.110 72 F HN 0.448 nan 8.300 nan 0.000 0.522 73 K N 1.901 122.100 120.400 -0.336 0.000 2.362 73 K HA -0.005 4.313 4.320 -0.003 0.000 0.200 73 K C 1.877 178.322 176.600 -0.258 0.000 1.046 73 K CA 0.884 56.969 56.287 -0.337 0.000 0.952 73 K CB -0.391 32.088 32.500 -0.035 0.000 0.753 73 K HN 0.774 nan 8.250 nan 0.000 0.466 74 G N -0.005 108.666 108.800 -0.215 0.000 2.765 74 G HA2 0.003 3.962 3.960 -0.003 0.000 0.218 74 G HA3 0.003 3.962 3.960 -0.003 0.000 0.218 74 G C 1.462 176.245 174.900 -0.195 0.000 1.271 74 G CA -0.127 44.863 45.100 -0.184 0.000 0.865 74 G HN 0.110 nan 8.290 nan 0.000 0.604 75 I N 1.570 122.005 120.570 -0.224 0.000 2.185 75 I HA -0.187 3.981 4.170 -0.003 0.000 0.246 75 I C 1.622 177.676 176.117 -0.105 0.000 1.088 75 I CA 1.469 62.656 61.300 -0.189 0.000 1.347 75 I CB -0.061 37.764 38.000 -0.291 0.000 1.041 75 I HN 0.111 nan 8.210 nan 0.000 0.415 76 D N 0.398 120.720 120.400 -0.130 0.000 2.340 76 D HA 0.101 4.739 4.640 -0.003 0.000 0.220 76 D C 1.814 178.119 176.300 0.008 0.000 1.039 76 D CA 0.582 54.541 54.000 -0.067 0.000 0.866 76 D CB 0.328 41.075 40.800 -0.088 0.000 0.913 76 D HN 0.299 nan 8.370 nan 0.000 0.523 77 A N 0.173 122.944 122.820 -0.082 0.000 2.218 77 A HA 0.115 4.434 4.320 -0.003 0.000 0.209 77 A C 0.950 178.576 177.584 0.071 0.000 1.168 77 A CA -0.089 52.002 52.037 0.090 0.000 0.804 77 A CB -0.213 18.802 19.000 0.025 0.000 0.834 77 A HN 0.114 nan 8.150 nan 0.000 0.482 78 L N 1.151 122.397 121.223 0.038 0.000 2.418 78 L HA 0.174 4.513 4.340 -0.003 0.000 0.274 78 L C -0.977 175.951 176.870 0.096 0.000 1.135 78 L CA -1.124 53.756 54.840 0.067 0.000 0.870 78 L CB 0.737 42.820 42.059 0.040 0.000 1.154 78 L HN 0.152 nan 8.230 nan 0.000 0.462 79 P HA -0.046 nan 4.420 nan 0.000 0.224 79 P C 0.090 177.434 177.300 0.073 0.000 1.157 79 P CA 0.635 63.799 63.100 0.106 0.000 0.799 79 P CB 0.561 32.337 31.700 0.127 0.000 0.809 80 L N 1.511 122.773 121.223 0.064 0.000 2.265 80 L HA 0.373 4.711 4.340 -0.003 0.000 0.289 80 L C 0.550 177.436 176.870 0.026 0.000 1.033 80 L CA -0.126 54.736 54.840 0.037 0.000 0.814 80 L CB 0.673 42.745 42.059 0.023 0.000 1.203 80 L HN -0.001 nan 8.230 nan 0.000 0.423 81 T N 0.127 114.695 114.554 0.022 0.000 2.906 81 T HA 0.980 5.328 4.350 -0.003 0.000 0.295 81 T C -0.074 174.633 174.700 0.012 0.000 1.075 81 T CA -0.583 61.523 62.100 0.010 0.000 1.005 81 T CB 2.513 71.392 68.868 0.019 0.000 1.136 81 T HN 0.705 nan 8.240 nan 0.000 0.498 82 G N 0.140 108.941 108.800 0.000 0.000 2.706 82 G HA2 0.608 4.566 3.960 -0.003 0.000 0.307 82 G HA3 0.608 4.566 3.960 -0.003 0.000 0.307 82 G C -2.151 172.764 174.900 0.024 0.000 1.307 82 G CA -0.921 44.193 45.100 0.022 0.000 0.790 82 G HN 0.726 nan 8.290 nan 0.000 0.503 83 Q N -0.501 119.341 119.800 0.070 0.000 2.347 83 Q HA 0.611 4.949 4.340 -0.003 0.000 0.271 83 Q C -1.394 174.746 176.000 0.234 0.000 1.064 83 Q CA -0.796 55.076 55.803 0.115 0.000 0.800 83 Q CB 2.562 31.366 28.738 0.110 0.000 1.304 83 Q HN 0.718 nan 8.270 nan 0.000 0.438 84 Y N -1.487 118.872 120.300 0.098 0.000 2.545 84 Y HA 0.835 5.384 4.550 -0.003 0.000 0.348 84 Y C -0.627 175.339 175.900 0.110 0.000 1.002 84 Y CA -1.948 56.216 58.100 0.107 0.000 1.039 84 Y CB 0.478 39.005 38.460 0.113 0.000 1.271 84 Y HN 0.560 nan 8.280 nan 0.000 0.467 85 T N 0.005 114.587 114.554 0.047 0.000 2.882 85 T HA 0.463 4.812 4.350 -0.003 0.000 0.287 85 T C -0.525 173.979 174.700 -0.326 0.000 0.992 85 T CA -0.235 61.789 62.100 -0.127 0.000 1.076 85 T CB 0.537 69.454 68.868 0.083 0.000 0.961 85 T HN 0.945 nan 8.240 nan 0.000 0.490 86 H N -0.494 118.518 119.070 -0.098 0.000 2.750 86 H HA 0.296 4.850 4.556 -0.003 0.000 0.252 86 H C -0.217 175.036 175.328 -0.125 0.000 1.176 86 H CA -1.216 54.710 56.048 -0.203 0.000 0.987 86 H CB -1.322 28.380 29.762 -0.099 0.000 1.810 86 H HN 0.730 nan 8.280 nan 0.000 0.630 87 Y N 0.606 120.872 120.300 -0.057 0.000 2.757 87 Y HA 0.437 4.985 4.550 -0.003 0.000 0.344 87 Y C 0.467 176.350 175.900 -0.029 0.000 1.263 87 Y CA -0.659 57.431 58.100 -0.016 0.000 1.493 87 Y CB 0.347 38.778 38.460 -0.049 0.000 1.342 87 Y HN 0.320 nan 8.280 nan 0.000 0.627 88 A N 3.699 126.569 122.820 0.083 0.000 2.580 88 A HA 0.856 5.175 4.320 -0.003 0.000 0.275 88 A C -0.957 176.659 177.584 0.053 0.000 1.321 88 A CA -1.124 50.912 52.037 -0.002 0.000 0.924 88 A CB 0.645 19.640 19.000 -0.009 0.000 1.512 88 A HN 0.811 nan 8.150 nan 0.000 0.492 89 L N 0.338 121.573 121.223 0.019 0.000 2.370 89 L HA 0.370 4.708 4.340 -0.003 0.000 0.266 89 L C -0.156 176.721 176.870 0.012 0.000 1.002 89 L CA -0.869 53.980 54.840 0.014 0.000 0.818 89 L CB 1.796 43.864 42.059 0.016 0.000 1.325 89 L HN 0.787 nan 8.230 nan 0.000 0.418 90 N N 2.307 120.993 118.700 -0.023 0.000 2.442 90 N HA 0.000 4.739 4.740 -0.003 0.000 0.265 90 N C 0.611 176.103 175.510 -0.031 0.000 1.138 90 N CA 0.183 53.220 53.050 -0.022 0.000 0.956 90 N CB 1.336 39.799 38.487 -0.041 0.000 1.067 90 N HN 0.663 nan 8.380 nan 0.000 0.474 91 K N 4.081 124.451 120.400 -0.050 0.000 2.044 91 K HA -0.213 4.106 4.320 -0.003 0.000 0.210 91 K C 1.709 178.224 176.600 -0.141 0.000 1.049 91 K CA 1.421 57.611 56.287 -0.161 0.000 0.927 91 K CB 0.080 32.319 32.500 -0.434 0.000 0.713 91 K HN 0.556 nan 8.250 nan 0.000 0.443 92 K N -0.218 120.116 120.400 -0.109 0.000 2.001 92 K HA -0.123 4.195 4.320 -0.003 0.000 0.208 92 K C 1.938 178.509 176.600 -0.047 0.000 1.048 92 K CA 2.031 58.271 56.287 -0.077 0.000 0.932 92 K CB -0.155 32.308 32.500 -0.062 0.000 0.715 92 K HN 0.354 nan 8.250 nan 0.000 0.437 93 T N -3.640 110.891 114.554 -0.038 0.000 3.065 93 T HA 0.186 4.534 4.350 -0.003 0.000 0.252 93 T C 1.333 176.022 174.700 -0.018 0.000 1.099 93 T CA 0.661 62.747 62.100 -0.023 0.000 1.063 93 T CB 0.323 69.179 68.868 -0.020 0.000 0.948 93 T HN 0.460 nan 8.240 nan 0.000 0.506 94 G N 1.354 110.137 108.800 -0.029 0.000 2.184 94 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.264 94 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.264 94 G C 0.049 174.938 174.900 -0.018 0.000 0.975 94 G CA 0.468 45.556 45.100 -0.020 0.000 0.642 94 G HN 0.682 nan 8.290 nan 0.000 0.536 95 K N 0.657 121.037 120.400 -0.034 0.000 2.090 95 K HA 0.486 4.804 4.320 -0.003 0.000 0.250 95 K C -2.323 174.212 176.600 -0.107 0.000 1.004 95 K CA -1.980 54.273 56.287 -0.057 0.000 0.919 95 K CB 0.725 33.194 32.500 -0.053 0.000 1.045 95 K HN -0.011 nan 8.250 nan 0.000 0.471 96 P HA -0.042 nan 4.420 nan 0.000 0.269 96 P C -1.205 175.793 177.300 -0.503 0.000 1.209 96 P CA 0.186 63.087 63.100 -0.332 0.000 0.776 96 P CB 0.474 31.803 31.700 -0.618 0.000 0.876 97 D N 1.679 121.879 120.400 -0.335 0.000 2.453 97 D HA 0.136 4.775 4.640 -0.003 0.000 0.238 97 D C 0.211 176.368 176.300 -0.240 0.000 1.088 97 D CA -0.483 53.353 54.000 -0.273 0.000 0.854 97 D CB 0.445 41.197 40.800 -0.078 0.000 1.076 97 D HN 0.252 nan 8.370 nan 0.000 0.533 98 Y N 1.600 121.941 120.300 0.068 0.000 2.403 98 Y HA -0.007 4.541 4.550 -0.003 0.000 0.291 98 Y C 1.073 177.036 175.900 0.106 0.000 1.143 98 Y CA 0.410 58.556 58.100 0.077 0.000 1.257 98 Y CB 0.138 38.613 38.460 0.024 0.000 0.984 98 Y HN 0.151 nan 8.280 nan 0.000 0.550 99 V N 0.553 120.575 119.914 0.180 0.000 2.326 99 V HA 0.198 4.316 4.120 -0.003 0.000 0.281 99 V C 0.282 176.421 176.094 0.075 0.000 1.015 99 V CA -0.957 61.427 62.300 0.141 0.000 0.823 99 V CB 1.177 33.058 31.823 0.097 0.000 1.009 99 V HN 0.075 nan 8.190 nan 0.000 0.436 100 T N 3.427 118.041 114.554 0.100 0.000 2.828 100 T HA 0.291 4.640 4.350 -0.003 0.000 0.290 100 T C -0.145 174.497 174.700 -0.097 0.000 1.019 100 T CA -0.405 61.713 62.100 0.030 0.000 1.031 100 T CB 0.900 69.825 68.868 0.094 0.000 1.001 100 T HN 0.918 nan 8.240 nan 0.000 0.531 101 D N 0.500 120.848 120.400 -0.087 0.000 2.569 101 D HA 0.324 4.962 4.640 -0.003 0.000 0.266 101 D C 0.844 177.127 176.300 -0.028 0.000 1.164 101 D CA -0.622 53.302 54.000 -0.127 0.000 1.071 101 D CB 0.663 41.423 40.800 -0.067 0.000 1.183 101 D HN 0.425 nan 8.370 nan 0.000 0.613 102 S N -0.779 114.954 115.700 0.055 0.000 2.461 102 S HA 0.085 4.553 4.470 -0.003 0.000 0.228 102 S C 1.773 176.377 174.600 0.007 0.000 1.005 102 S CA 0.591 58.885 58.200 0.156 0.000 0.942 102 S CB -0.229 63.101 63.200 0.216 0.000 0.776 102 S HN 0.635 nan 8.310 nan 0.000 0.514 103 A N 2.065 124.854 122.820 -0.052 0.000 1.854 103 A HA 0.291 4.609 4.320 -0.003 0.000 0.214 103 A C 2.397 179.854 177.584 -0.212 0.000 1.192 103 A CA 1.359 53.315 52.037 -0.135 0.000 0.611 103 A CB -1.228 17.695 19.000 -0.129 0.000 0.832 103 A HN 0.498 nan 8.150 nan 0.000 0.442 104 A N 0.491 123.198 122.820 -0.190 0.000 1.902 104 A HA -0.122 4.197 4.320 -0.003 0.000 0.217 104 A C 2.514 179.967 177.584 -0.218 0.000 1.181 104 A CA 2.534 54.439 52.037 -0.219 0.000 0.623 104 A CB -1.029 17.872 19.000 -0.164 0.000 0.818 104 A HN 0.914 nan 8.150 nan 0.000 0.443 105 S N 0.364 115.977 115.700 -0.144 0.000 2.356 105 S HA 0.010 4.478 4.470 -0.003 0.000 0.223 105 S C 2.153 176.481 174.600 -0.453 0.000 1.032 105 S CA 1.332 59.464 58.200 -0.113 0.000 1.005 105 S CB -0.848 62.423 63.200 0.118 0.000 0.867 105 S HN 0.921 nan 8.310 nan 0.000 0.449 106 A N 1.877 124.257 122.820 -0.732 0.000 1.902 106 A HA -0.055 4.264 4.320 -0.003 0.000 0.217 106 A C 2.423 179.302 177.584 -1.174 0.000 1.181 106 A CA 2.122 53.218 52.037 -1.567 0.000 0.623 106 A CB -1.707 16.812 19.000 -0.802 0.000 0.818 106 A HN 0.552 nan 8.150 nan 0.000 0.443 107 T N 0.270 114.443 114.554 -0.635 0.000 2.746 107 T HA -0.039 4.309 4.350 -0.003 0.000 0.267 107 T C 2.213 176.655 174.700 -0.431 0.000 1.039 107 T CA 1.567 63.392 62.100 -0.459 0.000 1.142 107 T CB -0.459 68.204 68.868 -0.343 0.000 0.866 107 T HN 0.617 nan 8.240 nan 0.000 0.444 108 A N 1.435 124.028 122.820 -0.378 0.000 1.883 108 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 108 A C 2.145 179.674 177.584 -0.091 0.000 1.186 108 A CA 1.953 53.850 52.037 -0.233 0.000 0.624 108 A CB -1.059 17.842 19.000 -0.165 0.000 0.822 108 A HN 0.875 nan 8.150 nan 0.000 0.444 109 W N 0.623 121.928 121.300 0.009 0.000 2.658 109 W HA 0.108 4.767 4.660 -0.003 0.000 0.263 109 W C 1.785 178.405 176.519 0.168 0.000 1.274 109 W CA 1.054 58.468 57.345 0.115 0.000 1.343 109 W CB -0.888 28.665 29.460 0.154 0.000 1.106 109 W HN 0.318 nan 8.180 nan 0.000 0.615 110 S N -0.250 115.320 115.700 -0.217 0.000 2.501 110 S HA -0.004 4.464 4.470 -0.003 0.000 0.220 110 S C 1.486 176.111 174.600 0.041 0.000 0.997 110 S CA 1.044 59.255 58.200 0.018 0.000 0.919 110 S CB -0.864 62.214 63.200 -0.204 0.000 0.778 110 S HN 0.383 nan 8.310 nan 0.000 0.523 111 T N -4.208 110.140 114.554 -0.344 0.000 2.966 111 T HA 0.535 4.883 4.350 -0.003 0.000 0.254 111 T C 1.534 175.257 174.700 -1.628 0.000 0.961 111 T CA 0.668 62.276 62.100 -0.820 0.000 0.915 111 T CB 0.100 68.711 68.868 -0.428 0.000 1.186 111 T HN 1.165 nan 8.240 nan 0.000 0.505 112 G N 0.784 108.973 108.800 -1.018 0.000 2.157 112 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.248 112 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.248 112 G C 0.006 174.741 174.900 -0.274 0.000 0.979 112 G CA 0.109 44.834 45.100 -0.625 0.000 0.650 112 G HN 1.205 nan 8.290 nan 0.000 0.529 113 V N 0.433 120.127 119.914 -0.366 0.000 2.709 113 V HA 0.704 4.822 4.120 -0.003 0.000 0.308 113 V C -0.016 175.923 176.094 -0.259 0.000 1.062 113 V CA -1.279 60.839 62.300 -0.304 0.000 0.901 113 V CB 1.696 33.209 31.823 -0.518 0.000 1.003 113 V HN 0.180 nan 8.190 nan 0.000 0.425 114 K N 2.782 123.066 120.400 -0.193 0.000 2.219 114 K HA 0.491 4.809 4.320 -0.003 0.000 0.258 114 K C -0.055 176.444 176.600 -0.167 0.000 1.008 114 K CA 0.047 56.223 56.287 -0.184 0.000 0.928 114 K CB 1.464 33.876 32.500 -0.147 0.000 0.983 114 K HN 0.889 nan 8.250 nan 0.000 0.484 115 T N -0.169 114.290 114.554 -0.160 0.000 2.645 115 T HA 0.465 4.813 4.350 -0.003 0.000 0.300 115 T C -1.487 173.159 174.700 -0.089 0.000 1.210 115 T CA -0.694 61.323 62.100 -0.140 0.000 1.034 115 T CB 0.311 69.031 68.868 -0.246 0.000 1.537 115 T HN 0.409 nan 8.240 nan 0.000 0.492 116 Y N 0.652 120.896 120.300 -0.094 0.000 2.403 116 Y HA 0.707 5.255 4.550 -0.003 0.000 0.323 116 Y C 0.394 176.255 175.900 -0.065 0.000 1.226 116 Y CA -1.480 56.575 58.100 -0.075 0.000 1.235 116 Y CB -0.025 38.393 38.460 -0.070 0.000 1.248 116 Y HN 0.344 nan 8.280 nan 0.000 0.489 117 N N 0.899 119.627 118.700 0.047 0.000 2.412 117 N HA 0.291 5.029 4.740 -0.003 0.000 0.258 117 N C 1.053 176.539 175.510 -0.040 0.000 1.236 117 N CA 1.429 54.462 53.050 -0.029 0.000 0.882 117 N CB 0.849 39.346 38.487 0.016 0.000 1.066 117 N HN 1.105 nan 8.380 nan 0.000 0.465 118 G N -0.128 108.595 108.800 -0.129 0.000 2.232 118 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.226 118 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.226 118 G C 0.221 174.985 174.900 -0.226 0.000 0.996 118 G CA 0.149 45.190 45.100 -0.097 0.000 0.626 118 G HN 0.901 nan 8.290 nan 0.000 0.509 119 A N 0.198 122.680 122.820 -0.564 0.000 2.322 119 A HA 0.790 5.108 4.320 -0.003 0.000 0.269 119 A C -0.024 177.355 177.584 -0.341 0.000 1.094 119 A CA 0.146 51.824 52.037 -0.600 0.000 0.807 119 A CB 0.583 18.874 19.000 -1.182 0.000 1.047 119 A HN 0.929 nan 8.150 nan 0.000 0.487 120 L N 1.494 122.584 121.223 -0.223 0.000 2.404 120 L HA 0.533 4.872 4.340 -0.003 0.000 0.272 120 L C 1.054 177.832 176.870 -0.154 0.000 0.980 120 L CA 0.186 54.909 54.840 -0.196 0.000 0.836 120 L CB 1.767 43.730 42.059 -0.160 0.000 1.238 120 L HN 1.245 nan 8.230 nan 0.000 0.408 121 G N 2.754 111.453 108.800 -0.170 0.000 2.166 121 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.260 121 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.260 121 G C -0.082 174.942 174.900 0.207 0.000 0.986 121 G CA 0.492 45.574 45.100 -0.031 0.000 0.683 121 G HN 0.713 nan 8.290 nan 0.000 0.527 122 V N -2.508 117.447 119.914 0.070 0.000 2.962 122 V HA 0.867 4.986 4.120 -0.003 0.000 0.313 122 V C 0.071 176.201 176.094 0.061 0.000 1.099 122 V CA -0.474 61.903 62.300 0.127 0.000 0.971 122 V CB 2.125 34.019 31.823 0.119 0.000 1.028 122 V HN 0.360 nan 8.190 nan 0.000 0.430 123 D N 2.598 123.088 120.400 0.149 0.000 2.507 123 D HA 0.275 4.913 4.640 -0.003 0.000 0.280 123 D C 1.387 177.733 176.300 0.077 0.000 1.219 123 D CA -0.132 53.896 54.000 0.047 0.000 1.085 123 D CB 0.451 41.294 40.800 0.072 0.000 1.134 123 D HN 0.776 nan 8.370 nan 0.000 0.583 124 I N -3.058 117.466 120.570 -0.077 0.000 2.756 124 I HA -0.115 4.053 4.170 -0.003 0.000 0.262 124 I C 0.902 176.862 176.117 -0.263 0.000 1.225 124 I CA 0.896 62.130 61.300 -0.110 0.000 1.472 124 I CB -0.575 37.276 38.000 -0.249 0.000 1.094 124 I HN 0.218 nan 8.210 nan 0.000 0.454 125 H N 1.848 120.978 119.070 0.100 0.000 2.539 125 H HA 0.210 4.765 4.556 -0.003 0.000 0.269 125 H C 0.255 175.625 175.328 0.071 0.000 0.980 125 H CA 0.326 56.409 56.048 0.058 0.000 1.152 125 H CB -0.041 29.753 29.762 0.053 0.000 1.407 125 H HN 0.541 nan 8.280 nan 0.000 0.564 126 E N 0.069 120.371 120.200 0.170 0.000 3.070 126 E HA -0.193 4.156 4.350 -0.003 0.000 0.285 126 E C 0.350 177.025 176.600 0.125 0.000 0.972 126 E CA 0.410 56.907 56.400 0.163 0.000 0.915 126 E CB -0.944 28.829 29.700 0.122 0.000 1.466 126 E HN 0.383 nan 8.360 nan 0.000 0.432 127 K N 1.706 122.193 120.400 0.145 0.000 2.174 127 K HA 0.146 4.464 4.320 -0.003 0.000 0.275 127 K C -0.269 176.352 176.600 0.034 0.000 1.015 127 K CA -0.540 55.779 56.287 0.053 0.000 0.933 127 K CB 0.779 33.303 32.500 0.040 0.000 1.025 127 K HN -0.134 nan 8.250 nan 0.000 0.463 128 D N 2.415 122.756 120.400 -0.099 0.000 2.339 128 D HA 0.175 4.813 4.640 -0.003 0.000 0.245 128 D C -0.266 175.873 176.300 -0.270 0.000 1.115 128 D CA 0.343 54.257 54.000 -0.143 0.000 0.917 128 D CB 0.610 41.177 40.800 -0.389 0.000 1.192 128 D HN 0.453 nan 8.370 nan 0.000 0.428 129 H N 0.352 119.381 119.070 -0.069 0.000 2.771 129 H HA 0.266 4.821 4.556 -0.003 0.000 0.361 129 H C -2.301 173.034 175.328 0.012 0.000 1.108 129 H CA -1.453 54.560 56.048 -0.058 0.000 1.201 129 H CB 2.489 32.200 29.762 -0.085 0.000 1.681 129 H HN 0.180 nan 8.280 nan 0.000 0.534 130 P HA -0.033 nan 4.420 nan 0.000 0.268 130 P C 0.228 177.617 177.300 0.149 0.000 1.205 130 P CA -0.103 63.078 63.100 0.135 0.000 0.771 130 P CB 0.899 32.649 31.700 0.083 0.000 0.858 131 T N -0.411 114.232 114.554 0.149 0.000 2.902 131 T HA 0.192 4.540 4.350 -0.003 0.000 0.280 131 T C 1.264 176.028 174.700 0.107 0.000 0.992 131 T CA -0.695 61.464 62.100 0.098 0.000 1.015 131 T CB 0.570 69.443 68.868 0.008 0.000 1.044 131 T HN 0.215 nan 8.240 nan 0.000 0.520 132 I N 1.220 121.844 120.570 0.091 0.000 2.361 132 I HA -0.014 4.154 4.170 -0.003 0.000 0.251 132 I C 1.981 177.864 176.117 -0.389 0.000 1.133 132 I CA 1.163 62.349 61.300 -0.190 0.000 1.413 132 I CB -0.506 37.272 38.000 -0.370 0.000 1.073 132 I HN 0.788 nan 8.210 nan 0.000 0.424 133 L N -0.112 120.921 121.223 -0.318 0.000 2.072 133 L HA -0.159 4.180 4.340 -0.003 0.000 0.205 133 L C 2.360 179.200 176.870 -0.051 0.000 1.079 133 L CA 1.438 56.158 54.840 -0.199 0.000 0.752 133 L CB -0.452 41.608 42.059 0.002 0.000 0.906 133 L HN 0.221 nan 8.230 nan 0.000 0.436 134 E N -0.308 119.888 120.200 -0.007 0.000 2.085 134 E HA -0.277 4.072 4.350 -0.003 0.000 0.194 134 E C 2.192 178.799 176.600 0.013 0.000 0.994 134 E CA 1.832 58.252 56.400 0.032 0.000 0.801 134 E CB -0.178 29.566 29.700 0.073 0.000 0.743 134 E HN 0.549 nan 8.360 nan 0.000 0.453 135 M N 0.190 119.784 119.600 -0.011 0.000 2.175 135 M HA -0.131 4.347 4.480 -0.003 0.000 0.264 135 M C 2.449 178.726 176.300 -0.038 0.000 1.063 135 M CA 1.340 56.627 55.300 -0.021 0.000 1.119 135 M CB -0.136 32.445 32.600 -0.032 0.000 1.377 135 M HN 0.138 nan 8.290 nan 0.000 0.415 136 A N 0.417 123.196 122.820 -0.068 0.000 1.877 136 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 136 A C 2.112 179.710 177.584 0.024 0.000 1.186 136 A CA 1.984 54.006 52.037 -0.025 0.000 0.620 136 A CB -0.654 18.342 19.000 -0.007 0.000 0.822 136 A HN 0.434 nan 8.150 nan 0.000 0.443 137 K N -0.277 120.143 120.400 0.033 0.000 2.063 137 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 137 K C 2.076 178.695 176.600 0.032 0.000 1.048 137 K CA 1.376 57.691 56.287 0.046 0.000 0.928 137 K CB -0.348 32.182 32.500 0.050 0.000 0.713 137 K HN 0.366 nan 8.250 nan 0.000 0.442 138 A N 0.595 123.429 122.820 0.023 0.000 2.019 138 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 138 A C 2.102 179.697 177.584 0.017 0.000 1.164 138 A CA 1.696 53.745 52.037 0.020 0.000 0.644 138 A CB -0.539 18.471 19.000 0.017 0.000 0.805 138 A HN 0.464 nan 8.150 nan 0.000 0.449 139 A N -1.934 120.895 122.820 0.015 0.000 2.238 139 A HA 0.424 4.742 4.320 -0.003 0.000 0.208 139 A C 1.692 179.290 177.584 0.024 0.000 1.177 139 A CA 1.136 53.182 52.037 0.014 0.000 0.804 139 A CB -0.818 18.184 19.000 0.005 0.000 0.823 139 A HN 1.840 nan 8.150 nan 0.000 0.482 140 G N -1.852 106.967 108.800 0.031 0.000 2.141 140 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.231 140 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.231 140 G C -0.123 174.810 174.900 0.055 0.000 0.984 140 G CA 0.204 45.326 45.100 0.038 0.000 0.660 140 G HN 0.326 nan 8.290 nan 0.000 0.525 141 L N 0.987 122.251 121.223 0.069 0.000 2.421 141 L HA 0.806 5.145 4.340 -0.003 0.000 0.263 141 L C 1.103 178.050 176.870 0.128 0.000 1.122 141 L CA 0.284 55.189 54.840 0.108 0.000 0.804 141 L CB 1.123 43.255 42.059 0.122 0.000 1.150 141 L HN 0.485 nan 8.230 nan 0.000 0.457 142 A N 0.568 123.489 122.820 0.169 0.000 2.351 142 A HA 0.666 4.984 4.320 -0.003 0.000 0.257 142 A C -0.128 177.585 177.584 0.214 0.000 1.087 142 A CA -0.019 52.106 52.037 0.146 0.000 0.798 142 A CB 0.095 19.160 19.000 0.109 0.000 1.033 142 A HN 0.750 nan 8.150 nan 0.000 0.488 143 T N -1.191 113.463 114.554 0.167 0.000 2.912 143 T HA 0.745 5.093 4.350 -0.003 0.000 0.299 143 T C -0.288 174.501 174.700 0.149 0.000 1.052 143 T CA -0.047 62.195 62.100 0.237 0.000 0.996 143 T CB 1.803 70.809 68.868 0.231 0.000 1.070 143 T HN 1.542 nan 8.240 nan 0.000 0.465 144 G N 0.881 109.768 108.800 0.145 0.000 2.620 144 G HA2 0.579 4.537 3.960 -0.003 0.000 0.301 144 G HA3 0.579 4.537 3.960 -0.003 0.000 0.301 144 G C -1.672 173.274 174.900 0.077 0.000 1.347 144 G CA -0.808 44.325 45.100 0.056 0.000 0.971 144 G HN 0.778 nan 8.290 nan 0.000 0.488 145 N N 0.825 119.568 118.700 0.071 0.000 2.504 145 N HA 0.531 5.269 4.740 -0.003 0.000 0.280 145 N C -1.312 174.227 175.510 0.049 0.000 1.052 145 N CA -0.290 52.811 53.050 0.085 0.000 0.887 145 N CB 1.994 40.547 38.487 0.110 0.000 1.323 145 N HN 0.266 nan 8.380 nan 0.000 0.509 146 V N 1.513 121.445 119.914 0.030 0.000 2.656 146 V HA 0.796 4.914 4.120 -0.003 0.000 0.307 146 V C -0.291 175.817 176.094 0.024 0.000 1.051 146 V CA -0.582 61.731 62.300 0.022 0.000 0.893 146 V CB 1.627 33.443 31.823 -0.012 0.000 0.999 146 V HN 0.718 nan 8.190 nan 0.000 0.426 147 S N 1.711 117.431 115.700 0.034 0.000 2.588 147 S HA 0.456 4.924 4.470 -0.003 0.000 0.269 147 S C 0.395 175.015 174.600 0.032 0.000 1.157 147 S CA 0.259 58.476 58.200 0.029 0.000 0.824 147 S CB 2.171 65.396 63.200 0.043 0.000 1.126 147 S HN 1.008 nan 8.310 nan 0.000 0.464 148 T N 0.172 114.737 114.554 0.017 0.000 3.069 148 T HA 0.626 4.975 4.350 -0.003 0.000 0.252 148 T C 0.711 175.431 174.700 0.034 0.000 1.053 148 T CA 0.381 62.491 62.100 0.017 0.000 0.964 148 T CB 0.080 68.939 68.868 -0.015 0.000 1.005 148 T HN 0.861 nan 8.240 nan 0.000 0.532 149 A N 1.371 124.217 122.820 0.042 0.000 2.298 149 A HA 0.630 4.948 4.320 -0.003 0.000 0.302 149 A C -0.077 177.539 177.584 0.053 0.000 1.177 149 A CA -0.939 51.130 52.037 0.053 0.000 0.912 149 A CB 0.505 19.540 19.000 0.059 0.000 1.331 149 A HN 0.509 nan 8.150 nan 0.000 0.504 150 E N -0.263 119.972 120.200 0.059 0.000 2.392 150 E HA 0.083 4.431 4.350 -0.003 0.000 0.264 150 E C 0.105 176.698 176.600 -0.011 0.000 1.024 150 E CA -0.545 55.882 56.400 0.044 0.000 0.903 150 E CB 0.352 30.097 29.700 0.076 0.000 0.963 150 E HN 0.398 nan 8.360 nan 0.000 0.432 151 L N 2.616 123.835 121.223 -0.006 0.000 2.456 151 L HA -0.154 4.184 4.340 -0.003 0.000 0.224 151 L C 1.596 178.386 176.870 -0.132 0.000 1.148 151 L CA 1.633 56.459 54.840 -0.023 0.000 0.825 151 L CB -0.763 41.322 42.059 0.043 0.000 0.937 151 L HN 0.530 nan 8.230 nan 0.000 0.450 152 Q N -1.368 118.254 119.800 -0.297 0.000 2.425 152 Q HA 0.018 4.356 4.340 -0.003 0.000 0.204 152 Q C 0.488 176.110 176.000 -0.630 0.000 0.933 152 Q CA -0.074 55.358 55.803 -0.618 0.000 0.939 152 Q CB -0.001 27.994 28.738 -1.239 0.000 1.044 152 Q HN 0.293 nan 8.270 nan 0.000 0.513 153 D N -0.502 119.710 120.400 -0.313 0.000 2.378 153 D HA 0.123 4.762 4.640 -0.003 0.000 0.238 153 D C 0.993 177.258 176.300 -0.059 0.000 1.180 153 D CA 0.568 54.511 54.000 -0.095 0.000 0.895 153 D CB 0.841 41.656 40.800 0.025 0.000 1.192 153 D HN 0.124 nan 8.370 nan 0.000 0.438 154 A N 2.040 124.864 122.820 0.007 0.000 1.903 154 A HA -0.260 4.058 4.320 -0.003 0.000 0.219 154 A C 2.094 179.664 177.584 -0.025 0.000 1.191 154 A CA 2.700 54.728 52.037 -0.015 0.000 0.638 154 A CB -1.137 17.869 19.000 0.011 0.000 0.823 154 A HN 0.723 nan 8.150 nan 0.000 0.451 155 T N 0.256 114.837 114.554 0.045 0.000 2.674 155 T HA -0.078 4.271 4.350 -0.003 0.000 0.265 155 T C -0.155 174.605 174.700 0.100 0.000 1.039 155 T CA 1.606 63.773 62.100 0.111 0.000 1.150 155 T CB -1.274 67.716 68.868 0.204 0.000 0.864 155 T HN 0.533 nan 8.240 nan 0.000 0.427 156 P HA 0.150 nan 4.420 nan 0.000 0.218 156 P C 1.519 178.823 177.300 0.006 0.000 1.152 156 P CA 1.090 64.226 63.100 0.060 0.000 0.826 156 P CB -0.205 31.518 31.700 0.039 0.000 0.790 157 A N 1.055 123.843 122.820 -0.053 0.000 1.933 157 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 157 A C 2.457 179.964 177.584 -0.129 0.000 1.175 157 A CA 2.060 54.035 52.037 -0.103 0.000 0.628 157 A CB -1.589 17.323 19.000 -0.147 0.000 0.814 157 A HN 0.211 nan 8.150 nan 0.000 0.444 158 A N -1.060 121.678 122.820 -0.138 0.000 2.076 158 A HA -0.011 4.307 4.320 -0.003 0.000 0.220 158 A C 1.850 179.319 177.584 -0.192 0.000 1.160 158 A CA 1.552 53.463 52.037 -0.210 0.000 0.653 158 A CB -0.377 18.452 19.000 -0.285 0.000 0.801 158 A HN 0.393 nan 8.150 nan 0.000 0.455 159 L N -1.006 120.166 121.223 -0.085 0.000 2.341 159 L HA -0.004 4.334 4.340 -0.003 0.000 0.214 159 L C 1.935 178.769 176.870 -0.060 0.000 1.115 159 L CA 1.777 56.604 54.840 -0.021 0.000 0.820 159 L CB 0.318 42.441 42.059 0.107 0.000 0.944 159 L HN 0.484 nan 8.230 nan 0.000 0.452 160 V N -5.596 114.255 119.914 -0.104 0.000 3.382 160 V HA 0.708 4.826 4.120 -0.003 0.000 0.296 160 V C 0.403 176.398 176.094 -0.165 0.000 1.529 160 V CA 0.108 62.354 62.300 -0.090 0.000 1.048 160 V CB -0.045 31.768 31.823 -0.017 0.000 0.878 160 V HN 0.063 nan 8.190 nan 0.000 0.442 161 A N 0.114 122.757 122.820 -0.294 0.000 2.423 161 A HA 0.902 5.220 4.320 -0.003 0.000 0.304 161 A C -1.043 176.248 177.584 -0.489 0.000 1.104 161 A CA -0.526 51.356 52.037 -0.258 0.000 0.757 161 A CB 1.264 20.173 19.000 -0.151 0.000 1.313 161 A HN 0.529 nan 8.150 nan 0.000 0.423 162 H N 0.800 119.850 119.070 -0.033 0.000 3.092 162 H HA 0.500 5.054 4.556 -0.003 0.000 0.308 162 H C -1.090 174.226 175.328 -0.020 0.000 1.047 162 H CA -0.290 55.739 56.048 -0.031 0.000 1.466 162 H CB 1.225 30.975 29.762 -0.019 0.000 1.597 162 H HN 0.790 nan 8.280 nan 0.000 0.512 163 V N -0.074 119.872 119.914 0.053 0.000 3.049 163 V HA 0.372 4.491 4.120 -0.003 0.000 0.309 163 V C 1.138 177.256 176.094 0.041 0.000 1.148 163 V CA -0.719 61.608 62.300 0.046 0.000 0.990 163 V CB 1.898 33.735 31.823 0.023 0.000 1.039 163 V HN 0.681 nan 8.190 nan 0.000 0.430 164 T N -1.426 113.175 114.554 0.077 0.000 3.118 164 T HA 0.174 4.523 4.350 -0.003 0.000 0.260 164 T C 0.731 175.511 174.700 0.132 0.000 1.139 164 T CA 0.957 63.143 62.100 0.143 0.000 1.085 164 T CB -0.201 68.760 68.868 0.156 0.000 0.934 164 T HN 1.419 nan 8.240 nan 0.000 0.518 165 S N 0.555 116.294 115.700 0.066 0.000 2.572 165 S HA 0.370 4.838 4.470 -0.003 0.000 0.274 165 S C 0.919 175.541 174.600 0.036 0.000 1.150 165 S CA -1.034 57.200 58.200 0.056 0.000 0.944 165 S CB 1.462 64.701 63.200 0.066 0.000 1.071 165 S HN 0.458 nan 8.310 nan 0.000 0.479 166 R N 3.432 123.946 120.500 0.024 0.000 2.200 166 R HA -0.013 4.325 4.340 -0.003 0.000 0.234 166 R C 1.083 177.481 176.300 0.163 0.000 1.127 166 R CA 1.199 57.333 56.100 0.057 0.000 0.989 166 R CB -0.461 29.864 30.300 0.042 0.000 0.869 166 R HN 0.529 nan 8.270 nan 0.000 0.459 167 K N 0.545 121.005 120.400 0.099 0.000 2.442 167 K HA 0.016 4.334 4.320 -0.003 0.000 0.198 167 K C 0.273 176.937 176.600 0.107 0.000 1.042 167 K CA 0.575 56.894 56.287 0.054 0.000 0.958 167 K CB 0.080 32.564 32.500 -0.026 0.000 0.766 167 K HN 0.176 nan 8.250 nan 0.000 0.474 168 c N 2.385 121.068 118.600 0.138 0.000 3.025 168 c HA 0.132 4.700 4.570 -0.003 0.000 0.547 168 c C 1.321 175.517 174.090 0.177 0.000 1.058 168 c CA -0.920 55.477 56.329 0.114 0.000 1.164 168 c CB -2.229 40.316 42.510 0.059 0.000 1.405 168 c HN 0.343 nan 8.230 nan 0.000 0.610 169 Y N 1.811 122.081 120.300 -0.050 0.000 2.089 169 Y HA 0.088 4.636 4.550 -0.003 0.000 0.282 169 Y C 1.902 177.741 175.900 -0.102 0.000 1.139 169 Y CA 1.751 59.810 58.100 -0.069 0.000 1.123 169 Y CB -0.759 37.666 38.460 -0.058 0.000 0.980 169 Y HN 0.535 nan 8.280 nan 0.000 0.493 170 G N -2.923 105.930 108.800 0.088 0.000 3.105 170 G HA2 0.379 4.338 3.960 -0.003 0.000 0.277 170 G HA3 0.379 4.338 3.960 -0.003 0.000 0.277 170 G C -2.142 172.752 174.900 -0.010 0.000 1.375 170 G CA -1.115 43.973 45.100 -0.020 0.000 0.962 170 G HN -0.181 nan 8.290 nan 0.000 0.541 171 P HA -0.168 nan 4.420 nan 0.000 0.215 171 P C 2.208 179.507 177.300 -0.002 0.000 1.163 171 P CA 2.598 65.692 63.100 -0.010 0.000 0.894 171 P CB 0.098 31.792 31.700 -0.010 0.000 0.791 172 S N 0.022 115.720 115.700 -0.003 0.000 2.359 172 S HA -0.229 4.240 4.470 -0.003 0.000 0.223 172 S C 2.162 176.759 174.600 -0.005 0.000 1.039 172 S CA 1.611 59.808 58.200 -0.004 0.000 1.042 172 S CB -1.569 61.626 63.200 -0.008 0.000 0.915 172 S HN 0.181 nan 8.310 nan 0.000 0.439 173 A N 1.759 124.577 122.820 -0.004 0.000 1.902 173 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 173 A C 2.386 179.973 177.584 0.005 0.000 1.181 173 A CA 2.019 54.052 52.037 -0.008 0.000 0.623 173 A CB -1.496 17.497 19.000 -0.012 0.000 0.818 173 A HN 0.513 nan 8.150 nan 0.000 0.443 174 T N 0.071 114.634 114.554 0.014 0.000 2.684 174 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 174 T C 2.203 176.910 174.700 0.011 0.000 1.036 174 T CA 1.726 63.836 62.100 0.016 0.000 1.148 174 T CB -0.422 68.455 68.868 0.015 0.000 0.863 174 T HN 0.450 nan 8.240 nan 0.000 0.436 175 S N 0.576 116.280 115.700 0.007 0.000 2.400 175 S HA -0.136 4.332 4.470 -0.003 0.000 0.232 175 S C 2.065 176.667 174.600 0.004 0.000 1.025 175 S CA 1.249 59.453 58.200 0.006 0.000 0.993 175 S CB -0.189 63.014 63.200 0.004 0.000 0.808 175 S HN 0.585 nan 8.310 nan 0.000 0.478 176 E N 0.025 120.225 120.200 0.001 0.000 2.099 176 E HA -0.001 4.347 4.350 -0.003 0.000 0.191 176 E C 1.738 178.338 176.600 0.001 0.000 0.962 176 E CA 0.640 57.039 56.400 -0.002 0.000 0.826 176 E CB 0.127 29.823 29.700 -0.007 0.000 0.788 176 E HN 0.110 nan 8.360 nan 0.000 0.461 177 K N -0.643 119.759 120.400 0.003 0.000 2.166 177 K HA 0.137 4.456 4.320 -0.003 0.000 0.201 177 K C 0.320 176.931 176.600 0.019 0.000 1.052 177 K CA 0.445 56.737 56.287 0.009 0.000 0.969 177 K CB 0.586 33.091 32.500 0.008 0.000 0.761 177 K HN 0.050 nan 8.250 nan 0.000 0.459 178 c N 2.445 121.058 118.600 0.021 0.000 3.094 178 c HA 0.308 4.876 4.570 -0.003 0.000 0.262 178 c C -1.652 172.451 174.090 0.021 0.000 1.459 178 c CA -1.484 54.862 56.329 0.028 0.000 1.570 178 c CB 0.453 42.984 42.510 0.034 0.000 2.056 178 c HN 0.319 nan 8.230 nan 0.000 0.499 179 P HA -0.144 nan 4.420 nan 0.000 0.216 179 P C 1.650 178.959 177.300 0.014 0.000 1.153 179 P CA 1.990 65.097 63.100 0.012 0.000 0.858 179 P CB 0.154 31.859 31.700 0.008 0.000 0.789 180 G N -0.778 108.032 108.800 0.016 0.000 2.535 180 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 180 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 180 G C 1.255 176.167 174.900 0.020 0.000 1.122 180 G CA 0.595 45.705 45.100 0.017 0.000 0.769 180 G HN 0.374 nan 8.290 nan 0.000 0.549 181 N N -0.306 118.408 118.700 0.024 0.000 2.250 181 N HA 0.319 5.058 4.740 -0.003 0.000 0.190 181 N C 0.961 176.484 175.510 0.022 0.000 1.116 181 N CA 0.025 53.092 53.050 0.027 0.000 0.881 181 N CB 0.498 39.005 38.487 0.034 0.000 1.006 181 N HN 0.245 nan 8.380 nan 0.000 0.491 182 A N 0.958 123.789 122.820 0.018 0.000 2.566 182 A HA -0.019 4.299 4.320 -0.003 0.000 0.245 182 A C 1.273 178.867 177.584 0.017 0.000 1.056 182 A CA -0.114 51.932 52.037 0.016 0.000 0.757 182 A CB 0.061 19.068 19.000 0.012 0.000 0.979 182 A HN 0.262 nan 8.150 nan 0.000 0.508 183 L N 2.212 123.447 121.223 0.020 0.000 2.012 183 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 183 L C 2.678 179.560 176.870 0.020 0.000 1.073 183 L CA 2.739 57.595 54.840 0.026 0.000 0.748 183 L CB -0.570 41.510 42.059 0.035 0.000 0.891 183 L HN 0.906 nan 8.230 nan 0.000 0.431 184 E N -0.181 120.029 120.200 0.017 0.000 2.409 184 E HA -0.239 4.109 4.350 -0.003 0.000 0.198 184 E C 1.105 177.710 176.600 0.008 0.000 1.024 184 E CA 1.138 57.545 56.400 0.012 0.000 0.861 184 E CB -0.306 29.400 29.700 0.010 0.000 0.788 184 E HN 0.541 nan 8.360 nan 0.000 0.521 185 K N 0.067 120.473 120.400 0.009 0.000 2.493 185 K HA 0.210 4.528 4.320 -0.003 0.000 0.207 185 K C 0.593 177.197 176.600 0.007 0.000 1.033 185 K CA 0.320 56.611 56.287 0.007 0.000 1.161 185 K CB 0.547 33.051 32.500 0.007 0.000 0.873 185 K HN 0.285 nan 8.250 nan 0.000 0.491 186 G N 1.065 109.870 108.800 0.008 0.000 2.162 186 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.260 186 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.260 186 G C 0.483 175.390 174.900 0.011 0.000 0.976 186 G CA 0.073 45.178 45.100 0.008 0.000 0.655 186 G HN 0.523 nan 8.290 nan 0.000 0.533 187 G N -0.877 107.932 108.800 0.014 0.000 2.588 187 G HA2 0.506 4.465 3.960 -0.003 0.000 0.278 187 G HA3 0.506 4.465 3.960 -0.003 0.000 0.278 187 G C 0.872 175.786 174.900 0.023 0.000 1.307 187 G CA 0.202 45.312 45.100 0.017 0.000 1.016 187 G HN 0.317 nan 8.290 nan 0.000 0.503 188 K N -0.466 119.950 120.400 0.027 0.000 2.365 188 K HA 0.259 4.577 4.320 -0.003 0.000 0.199 188 K C 1.140 177.764 176.600 0.039 0.000 1.045 188 K CA 0.839 57.148 56.287 0.037 0.000 0.962 188 K CB -0.035 32.492 32.500 0.045 0.000 0.759 188 K HN 0.926 nan 8.250 nan 0.000 0.469 189 G N 0.607 109.426 108.800 0.031 0.000 2.479 189 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.686 189 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.686 189 G C -0.384 174.520 174.900 0.008 0.000 1.295 189 G CA -0.520 44.593 45.100 0.020 0.000 0.922 189 G HN 0.167 nan 8.290 nan 0.000 0.582 190 S N -0.818 114.876 115.700 -0.010 0.000 2.606 190 S HA 0.478 4.946 4.470 -0.003 0.000 0.257 190 S C 1.885 176.455 174.600 -0.050 0.000 1.327 190 S CA 0.168 58.356 58.200 -0.021 0.000 0.984 190 S CB 0.657 63.837 63.200 -0.034 0.000 0.941 190 S HN 0.926 nan 8.310 nan 0.000 0.576 191 I N 0.915 121.447 120.570 -0.064 0.000 2.163 191 I HA -0.221 3.947 4.170 -0.003 0.000 0.243 191 I C 2.716 178.736 176.117 -0.162 0.000 1.085 191 I CA 1.817 63.049 61.300 -0.114 0.000 1.347 191 I CB -1.107 36.797 38.000 -0.160 0.000 1.044 191 I HN 0.743 nan 8.210 nan 0.000 0.408 192 T N -0.087 114.332 114.554 -0.225 0.000 2.746 192 T HA -0.184 4.165 4.350 -0.003 0.000 0.267 192 T C 1.736 176.265 174.700 -0.285 0.000 1.039 192 T CA 1.377 63.261 62.100 -0.360 0.000 1.142 192 T CB -0.297 68.224 68.868 -0.579 0.000 0.866 192 T HN 0.412 nan 8.240 nan 0.000 0.444 193 E N 1.068 121.155 120.200 -0.187 0.000 2.077 193 E HA -0.149 4.200 4.350 -0.003 0.000 0.193 193 E C 2.528 179.089 176.600 -0.064 0.000 0.989 193 E CA 0.979 57.310 56.400 -0.115 0.000 0.800 193 E CB -0.125 29.544 29.700 -0.052 0.000 0.746 193 E HN 0.558 nan 8.360 nan 0.000 0.452 194 Q N 0.463 120.235 119.800 -0.047 0.000 2.119 194 Q HA -0.126 4.212 4.340 -0.003 0.000 0.201 194 Q C 2.379 178.373 176.000 -0.009 0.000 0.972 194 Q CA 0.751 56.551 55.803 -0.005 0.000 0.847 194 Q CB -0.096 28.649 28.738 0.011 0.000 0.903 194 Q HN 0.314 nan 8.270 nan 0.000 0.433 195 L N 0.314 121.506 121.223 -0.051 0.000 2.012 195 L HA -0.237 4.102 4.340 -0.003 0.000 0.210 195 L C 1.967 178.843 176.870 0.010 0.000 1.073 195 L CA 1.044 55.867 54.840 -0.029 0.000 0.748 195 L CB -0.187 41.835 42.059 -0.062 0.000 0.891 195 L HN 0.225 nan 8.230 nan 0.000 0.431 196 L N 0.477 121.671 121.223 -0.047 0.000 2.042 196 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 196 L C 2.417 179.357 176.870 0.117 0.000 1.076 196 L CA 1.614 56.432 54.840 -0.036 0.000 0.749 196 L CB -1.622 40.352 42.059 -0.142 0.000 0.893 196 L HN 0.405 nan 8.230 nan 0.000 0.432 197 N N -0.229 118.511 118.700 0.065 0.000 2.120 197 N HA -0.118 4.621 4.740 -0.003 0.000 0.188 197 N C 1.856 177.429 175.510 0.105 0.000 1.024 197 N CA 1.472 54.577 53.050 0.092 0.000 0.852 197 N CB -0.368 38.167 38.487 0.080 0.000 1.003 197 N HN 0.344 nan 8.380 nan 0.000 0.424 198 A N 0.678 123.557 122.820 0.098 0.000 1.940 198 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 198 A C 1.100 178.749 177.584 0.108 0.000 1.176 198 A CA 1.188 53.282 52.037 0.095 0.000 0.631 198 A CB -0.512 18.535 19.000 0.079 0.000 0.814 198 A HN 0.415 nan 8.150 nan 0.000 0.446 199 R N -2.042 118.561 120.500 0.171 0.000 3.267 199 R HA -0.162 4.176 4.340 -0.003 0.000 0.254 199 R C 0.166 176.522 176.300 0.093 0.000 0.993 199 R CA 0.162 56.350 56.100 0.148 0.000 0.670 199 R CB -2.106 28.205 30.300 0.019 0.000 1.125 199 R HN 0.920 nan 8.270 nan 0.000 0.434 200 A N 0.491 123.391 122.820 0.134 0.000 2.466 200 A HA 0.057 4.375 4.320 -0.003 0.000 0.238 200 A C 1.098 178.731 177.584 0.082 0.000 1.074 200 A CA 0.309 52.411 52.037 0.109 0.000 0.774 200 A CB 0.252 19.327 19.000 0.125 0.000 1.015 200 A HN 0.544 nan 8.150 nan 0.000 0.498 201 D N -0.235 120.196 120.400 0.052 0.000 2.144 201 D HA -0.021 4.617 4.640 -0.003 0.000 0.200 201 D C -0.011 176.301 176.300 0.020 0.000 0.978 201 D CA 1.472 55.480 54.000 0.013 0.000 0.833 201 D CB 0.044 40.843 40.800 -0.002 0.000 0.961 201 D HN 0.208 nan 8.370 nan 0.000 0.470 202 V N 0.965 120.896 119.914 0.027 0.000 2.483 202 V HA 0.262 4.380 4.120 -0.003 0.000 0.297 202 V C -0.357 175.762 176.094 0.041 0.000 1.027 202 V CA -0.444 61.867 62.300 0.017 0.000 0.855 202 V CB 2.136 33.938 31.823 -0.035 0.000 0.995 202 V HN -0.109 nan 8.190 nan 0.000 0.424 203 T N 6.828 121.410 114.554 0.046 0.000 2.840 203 T HA 0.722 5.071 4.350 -0.003 0.000 0.287 203 T C -0.739 173.970 174.700 0.015 0.000 0.991 203 T CA -0.317 61.807 62.100 0.039 0.000 0.964 203 T CB 0.897 69.790 68.868 0.041 0.000 0.954 203 T HN 0.383 nan 8.240 nan 0.000 0.438 204 L N 2.595 123.845 121.223 0.046 0.000 2.410 204 L HA 0.916 5.254 4.340 -0.003 0.000 0.270 204 L C 0.464 177.415 176.870 0.135 0.000 0.983 204 L CA -0.688 54.224 54.840 0.121 0.000 0.822 204 L CB 2.147 44.331 42.059 0.208 0.000 1.285 204 L HN 0.895 nan 8.230 nan 0.000 0.409 205 G N 1.095 109.990 108.800 0.158 0.000 2.336 205 G HA2 0.470 4.428 3.960 -0.003 0.000 0.286 205 G HA3 0.470 4.428 3.960 -0.003 0.000 0.286 205 G C -0.972 173.993 174.900 0.109 0.000 1.269 205 G CA -0.003 45.184 45.100 0.146 0.000 0.873 205 G HN 0.799 nan 8.290 nan 0.000 0.494 206 G N -2.128 106.719 108.800 0.079 0.000 2.641 206 G HA2 0.626 4.584 3.960 -0.003 0.000 0.239 206 G HA3 0.626 4.584 3.960 -0.003 0.000 0.239 206 G C 1.093 176.014 174.900 0.035 0.000 1.402 206 G CA 0.601 45.735 45.100 0.057 0.000 1.046 206 G HN 2.385 nan 8.290 nan 0.000 0.565 207 G N -2.092 106.743 108.800 0.060 0.000 2.132 207 G HA2 0.127 4.085 3.960 -0.003 0.000 0.228 207 G HA3 0.127 4.085 3.960 -0.003 0.000 0.228 207 G C 1.179 176.179 174.900 0.166 0.000 1.000 207 G CA 1.069 46.233 45.100 0.107 0.000 0.693 207 G HN 1.577 nan 8.290 nan 0.000 0.515 208 A N 0.123 122.980 122.820 0.061 0.000 1.940 208 A HA 0.007 4.325 4.320 -0.003 0.000 0.219 208 A C 2.189 179.868 177.584 0.159 0.000 1.176 208 A CA 2.560 54.616 52.037 0.032 0.000 0.631 208 A CB -0.420 18.539 19.000 -0.069 0.000 0.814 208 A HN 0.879 nan 8.150 nan 0.000 0.446 209 K N -0.824 119.646 120.400 0.116 0.000 2.049 209 K HA -0.246 4.072 4.320 -0.003 0.000 0.219 209 K C 1.864 178.535 176.600 0.119 0.000 1.056 209 K CA 2.392 58.741 56.287 0.104 0.000 0.946 209 K CB -0.624 31.928 32.500 0.086 0.000 0.723 209 K HN 0.417 nan 8.250 nan 0.000 0.453 210 T N 0.315 114.947 114.554 0.131 0.000 2.929 210 T HA -0.094 4.254 4.350 -0.003 0.000 0.271 210 T C 1.269 175.951 174.700 -0.029 0.000 1.085 210 T CA 1.139 63.265 62.100 0.045 0.000 1.125 210 T CB -0.271 68.609 68.868 0.021 0.000 0.874 210 T HN 0.200 nan 8.240 nan 0.000 0.494 211 F N 1.326 121.252 119.950 -0.041 0.000 2.546 211 F HA 0.131 4.657 4.527 -0.003 0.000 0.298 211 F C 2.323 178.092 175.800 -0.051 0.000 1.120 211 F CA 0.237 58.196 58.000 -0.069 0.000 1.456 211 F CB -0.324 38.615 39.000 -0.102 0.000 1.088 211 F HN 0.151 nan 8.300 nan 0.000 0.572 212 A N -0.717 122.172 122.820 0.114 0.000 2.067 212 A HA -0.046 4.273 4.320 -0.003 0.000 0.217 212 A C 1.153 178.755 177.584 0.030 0.000 1.156 212 A CA 0.268 52.343 52.037 0.063 0.000 0.683 212 A CB -0.446 18.585 19.000 0.050 0.000 0.808 212 A HN 0.280 nan 8.150 nan 0.000 0.455 213 E N 0.577 120.782 120.200 0.007 0.000 2.425 213 E HA 0.277 4.626 4.350 -0.003 0.000 0.258 213 E C -0.059 176.540 176.600 -0.002 0.000 1.151 213 E CA 0.580 56.977 56.400 -0.005 0.000 0.958 213 E CB 0.372 30.058 29.700 -0.024 0.000 0.968 213 E HN 0.456 nan 8.360 nan 0.000 0.451 214 T N -1.959 112.599 114.554 0.007 0.000 2.855 214 T HA 0.601 4.949 4.350 -0.003 0.000 0.281 214 T C -0.177 174.538 174.700 0.024 0.000 1.007 214 T CA -1.121 60.992 62.100 0.022 0.000 1.009 214 T CB 1.660 70.547 68.868 0.031 0.000 0.983 214 T HN 0.501 nan 8.240 nan 0.000 0.455 215 A N 2.120 124.968 122.820 0.047 0.000 2.477 215 A HA 0.455 4.773 4.320 -0.003 0.000 0.246 215 A C 1.555 179.168 177.584 0.048 0.000 1.078 215 A CA 0.002 52.073 52.037 0.056 0.000 0.770 215 A CB -0.177 18.890 19.000 0.110 0.000 1.011 215 A HN 1.181 nan 8.150 nan 0.000 0.494 216 T N -0.892 113.683 114.554 0.035 0.000 3.100 216 T HA 0.504 4.852 4.350 -0.003 0.000 0.253 216 T C 0.535 175.251 174.700 0.026 0.000 1.118 216 T CA 0.867 62.982 62.100 0.026 0.000 1.058 216 T CB -0.352 68.525 68.868 0.017 0.000 0.953 216 T HN 1.844 nan 8.240 nan 0.000 0.515 217 A N -0.753 122.090 122.820 0.038 0.000 2.467 217 A HA 0.779 5.097 4.320 -0.003 0.000 0.301 217 A C 0.334 177.943 177.584 0.041 0.000 1.126 217 A CA -0.234 51.819 52.037 0.027 0.000 0.632 217 A CB 0.452 19.464 19.000 0.019 0.000 1.331 217 A HN 1.538 nan 8.150 nan 0.000 0.482 218 G N -0.720 108.086 108.800 0.010 0.000 2.782 218 G HA2 -0.025 3.934 3.960 -0.003 0.000 0.228 218 G HA3 -0.025 3.934 3.960 -0.003 0.000 0.228 218 G C 0.542 175.381 174.900 -0.101 0.000 1.372 218 G CA 0.956 46.050 45.100 -0.010 0.000 0.862 218 G HN 1.544 nan 8.290 nan 0.000 0.547 219 E N -0.965 119.065 120.200 -0.282 0.000 2.171 219 E HA -0.114 4.234 4.350 -0.003 0.000 0.197 219 E C 1.092 177.261 176.600 -0.719 0.000 0.997 219 E CA 1.858 57.856 56.400 -0.671 0.000 0.810 219 E CB -0.068 28.858 29.700 -1.289 0.000 0.738 219 E HN 0.533 nan 8.360 nan 0.000 0.467 220 W N 1.752 123.059 121.300 0.012 0.000 3.015 220 W HA 0.205 4.865 4.660 -0.001 0.000 0.429 220 W C 0.151 176.674 176.519 0.007 0.000 0.976 220 W CA -0.696 56.657 57.345 0.013 0.000 2.086 220 W CB -0.438 29.034 29.460 0.019 0.000 1.125 220 W HN 0.149 nan 8.180 nan 0.000 0.721 221 Q N 0.258 120.124 119.800 0.110 0.000 2.333 221 Q HA 0.239 4.577 4.340 -0.003 0.000 0.299 221 Q C 1.499 177.545 176.000 0.076 0.000 1.067 221 Q CA 2.330 58.178 55.803 0.076 0.000 0.943 221 Q CB 0.600 29.351 28.738 0.021 0.000 1.233 221 Q HN 0.453 nan 8.270 nan 0.000 0.401 222 G N 2.755 111.596 108.800 0.068 0.000 2.363 222 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.238 222 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.238 222 G C -0.100 174.844 174.900 0.073 0.000 1.062 222 G CA 0.464 45.599 45.100 0.058 0.000 0.629 222 G HN 0.560 nan 8.290 nan 0.000 0.514 223 K N 1.943 122.410 120.400 0.112 0.000 2.126 223 K HA 0.587 4.905 4.320 -0.003 0.000 0.257 223 K C 1.152 177.800 176.600 0.080 0.000 1.007 223 K CA 0.450 56.803 56.287 0.110 0.000 0.928 223 K CB 0.738 33.343 32.500 0.174 0.000 1.013 223 K HN 0.466 nan 8.250 nan 0.000 0.473 224 T N -1.052 113.535 114.554 0.056 0.000 2.828 224 T HA 0.156 4.504 4.350 -0.003 0.000 0.290 224 T C 1.433 176.148 174.700 0.025 0.000 1.019 224 T CA -0.508 61.615 62.100 0.038 0.000 1.031 224 T CB 0.327 69.220 68.868 0.041 0.000 1.001 224 T HN 0.412 nan 8.240 nan 0.000 0.531 225 L N -0.210 121.016 121.223 0.005 0.000 2.201 225 L HA 0.011 4.349 4.340 -0.003 0.000 0.212 225 L C 3.114 180.042 176.870 0.096 0.000 1.105 225 L CA 1.084 55.904 54.840 -0.032 0.000 0.775 225 L CB -0.590 41.347 42.059 -0.204 0.000 0.913 225 L HN 0.738 nan 8.230 nan 0.000 0.440 226 R N 0.639 121.225 120.500 0.145 0.000 2.073 226 R HA -0.166 4.173 4.340 -0.003 0.000 0.234 226 R C 2.189 178.491 176.300 0.003 0.000 1.134 226 R CA 1.489 57.640 56.100 0.085 0.000 0.952 226 R CB -0.025 30.297 30.300 0.037 0.000 0.850 226 R HN 0.366 nan 8.270 nan 0.000 0.433 227 E N 0.052 120.257 120.200 0.009 0.000 2.051 227 E HA -0.303 4.046 4.350 -0.003 0.000 0.192 227 E C 2.037 178.606 176.600 -0.051 0.000 0.991 227 E CA 1.475 57.877 56.400 0.004 0.000 0.799 227 E CB -0.142 29.584 29.700 0.043 0.000 0.748 227 E HN 0.463 nan 8.360 nan 0.000 0.449 228 Q N 0.799 120.526 119.800 -0.122 0.000 2.112 228 Q HA -0.233 4.106 4.340 -0.003 0.000 0.206 228 Q C 2.123 177.900 176.000 -0.372 0.000 0.987 228 Q CA 1.703 57.254 55.803 -0.421 0.000 0.858 228 Q CB -0.152 28.298 28.738 -0.480 0.000 0.905 228 Q HN 0.246 nan 8.270 nan 0.000 0.420 229 A N 0.497 123.202 122.820 -0.192 0.000 1.858 229 A HA -0.268 4.051 4.320 -0.003 0.000 0.216 229 A C 1.967 179.569 177.584 0.030 0.000 1.190 229 A CA 1.755 53.718 52.037 -0.124 0.000 0.617 229 A CB -0.679 18.180 19.000 -0.235 0.000 0.827 229 A HN 0.577 nan 8.150 nan 0.000 0.443 230 Q N -0.395 119.397 119.800 -0.014 0.000 2.061 230 Q HA -0.082 4.256 4.340 -0.003 0.000 0.204 230 Q C 2.370 178.389 176.000 0.030 0.000 0.984 230 Q CA 1.692 57.507 55.803 0.020 0.000 0.846 230 Q CB -0.493 28.247 28.738 0.003 0.000 0.902 230 Q HN 0.667 nan 8.270 nan 0.000 0.421 231 A N 1.312 124.135 122.820 0.006 0.000 1.940 231 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 231 A C 1.833 179.453 177.584 0.060 0.000 1.176 231 A CA 1.482 53.553 52.037 0.055 0.000 0.631 231 A CB -0.394 18.669 19.000 0.104 0.000 0.814 231 A HN 0.240 nan 8.150 nan 0.000 0.446 232 R N -1.405 119.084 120.500 -0.020 0.000 2.313 232 R HA 0.233 4.571 4.340 -0.003 0.000 0.199 232 R C 1.117 177.419 176.300 0.003 0.000 0.958 232 R CA 0.501 56.605 56.100 0.007 0.000 1.047 232 R CB -0.096 30.166 30.300 -0.063 0.000 0.955 232 R HN 0.708 nan 8.270 nan 0.000 0.481 233 G N 0.122 108.939 108.800 0.029 0.000 2.131 233 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.223 233 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.223 233 G C -0.292 174.579 174.900 -0.049 0.000 0.990 233 G CA -0.520 44.566 45.100 -0.022 0.000 0.671 233 G HN 0.265 nan 8.290 nan 0.000 0.521 234 Y N 1.076 121.340 120.300 -0.060 0.000 2.336 234 Y HA 0.448 4.996 4.550 -0.003 0.000 0.331 234 Y C 1.322 177.181 175.900 -0.069 0.000 1.211 234 Y CA 0.134 58.194 58.100 -0.066 0.000 1.346 234 Y CB 0.691 39.102 38.460 -0.083 0.000 1.271 234 Y HN 0.290 nan 8.280 nan 0.000 0.538 235 Q N 3.304 123.161 119.800 0.095 0.000 2.331 235 Q HA 0.381 4.719 4.340 -0.003 0.000 0.257 235 Q C -1.403 174.593 176.000 -0.007 0.000 0.957 235 Q CA -0.758 55.059 55.803 0.024 0.000 0.923 235 Q CB 1.078 29.816 28.738 0.001 0.000 1.212 235 Q HN 0.393 nan 8.270 nan 0.000 0.443 236 L N 2.950 124.140 121.223 -0.054 0.000 2.334 236 L HA 0.536 4.874 4.340 -0.003 0.000 0.277 236 L C -0.172 176.619 176.870 -0.131 0.000 1.075 236 L CA -0.478 54.280 54.840 -0.137 0.000 0.804 236 L CB 1.722 43.675 42.059 -0.176 0.000 1.174 236 L HN 0.505 nan 8.230 nan 0.000 0.438 237 V N -1.154 118.644 119.914 -0.194 0.000 3.114 237 V HA 0.774 4.892 4.120 -0.003 0.000 0.308 237 V C -0.213 175.709 176.094 -0.288 0.000 1.168 237 V CA -0.415 61.797 62.300 -0.146 0.000 1.015 237 V CB 2.026 33.821 31.823 -0.048 0.000 1.050 237 V HN 0.619 nan 8.190 nan 0.000 0.433 238 S N 0.970 116.584 115.700 -0.143 0.000 2.820 238 S HA 0.345 4.813 4.470 -0.003 0.000 0.265 238 S C -0.378 174.338 174.600 0.193 0.000 1.043 238 S CA 0.231 58.336 58.200 -0.158 0.000 1.245 238 S CB -0.074 63.060 63.200 -0.109 0.000 1.187 238 S HN 1.149 nan 8.310 nan 0.000 0.673 239 D N -0.474 120.111 120.400 0.307 0.000 2.615 239 D HA 0.722 5.360 4.640 -0.003 0.000 0.267 239 D C 0.851 177.274 176.300 0.204 0.000 1.236 239 D CA -0.415 53.750 54.000 0.275 0.000 0.839 239 D CB 0.511 41.379 40.800 0.114 0.000 1.380 239 D HN -0.112 nan 8.370 nan 0.000 0.433 240 A N 0.576 123.414 122.820 0.030 0.000 1.873 240 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 240 A C 2.219 179.805 177.584 0.004 0.000 1.193 240 A CA 2.926 54.935 52.037 -0.047 0.000 0.629 240 A CB -1.529 17.424 19.000 -0.079 0.000 0.826 240 A HN 0.818 nan 8.150 nan 0.000 0.447 241 A N -0.138 122.690 122.820 0.014 0.000 1.873 241 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 241 A C 2.464 180.063 177.584 0.024 0.000 1.193 241 A CA 2.549 54.594 52.037 0.013 0.000 0.629 241 A CB -1.111 17.896 19.000 0.011 0.000 0.826 241 A HN 0.640 nan 8.150 nan 0.000 0.447 242 S N -0.142 115.584 115.700 0.043 0.000 2.368 242 S HA -0.155 4.313 4.470 -0.003 0.000 0.225 242 S C 1.825 176.456 174.600 0.051 0.000 1.030 242 S CA 1.355 59.579 58.200 0.040 0.000 0.999 242 S CB -0.615 62.608 63.200 0.038 0.000 0.844 242 S HN 0.486 nan 8.310 nan 0.000 0.459 243 L N 2.882 124.163 121.223 0.097 0.000 2.042 243 L HA -0.128 4.211 4.340 -0.003 0.000 0.210 243 L C 1.456 178.345 176.870 0.031 0.000 1.076 243 L CA 1.806 56.705 54.840 0.099 0.000 0.749 243 L CB -1.241 40.901 42.059 0.137 0.000 0.893 243 L HN 0.238 nan 8.230 nan 0.000 0.432 244 N N -1.255 117.451 118.700 0.010 0.000 2.309 244 N HA -0.131 4.608 4.740 -0.003 0.000 0.182 244 N C 1.641 177.148 175.510 -0.005 0.000 1.018 244 N CA 1.104 54.149 53.050 -0.008 0.000 0.876 244 N CB -0.135 38.343 38.487 -0.015 0.000 0.972 244 N HN 0.299 nan 8.380 nan 0.000 0.434 245 S N 0.330 116.032 115.700 0.002 0.000 2.419 245 S HA -0.033 4.435 4.470 -0.003 0.000 0.233 245 S C 0.852 175.450 174.600 -0.004 0.000 1.016 245 S CA 0.352 58.552 58.200 -0.001 0.000 0.974 245 S CB -0.055 63.147 63.200 0.002 0.000 0.786 245 S HN 0.063 nan 8.310 nan 0.000 0.492 246 V N 3.038 122.950 119.914 -0.002 0.000 2.599 246 V HA 0.054 4.172 4.120 -0.003 0.000 0.300 246 V C 1.502 177.586 176.094 -0.017 0.000 1.034 246 V CA 1.018 63.312 62.300 -0.009 0.000 1.115 246 V CB 0.888 32.708 31.823 -0.006 0.000 0.934 246 V HN 0.606 nan 8.190 nan 0.000 0.485 247 T N 0.670 115.213 114.554 -0.018 0.000 2.955 247 T HA 0.324 4.673 4.350 -0.003 0.000 0.251 247 T C 0.325 175.009 174.700 -0.026 0.000 1.002 247 T CA -0.175 61.913 62.100 -0.021 0.000 0.970 247 T CB 0.403 69.262 68.868 -0.015 0.000 1.091 247 T HN 0.622 nan 8.240 nan 0.000 0.495 248 E N 0.351 120.536 120.200 -0.026 0.000 2.317 248 E HA 0.723 5.072 4.350 -0.003 0.000 0.270 248 E C -1.666 174.914 176.600 -0.034 0.000 0.885 248 E CA -1.197 55.185 56.400 -0.030 0.000 0.760 248 E CB 2.471 32.157 29.700 -0.024 0.000 1.227 248 E HN 0.358 nan 8.360 nan 0.000 0.434 249 A N 2.751 125.547 122.820 -0.041 0.000 2.442 249 A HA 0.623 4.941 4.320 -0.003 0.000 0.284 249 A C -1.201 176.357 177.584 -0.043 0.000 1.058 249 A CA -0.769 51.243 52.037 -0.042 0.000 0.738 249 A CB 0.428 19.400 19.000 -0.047 0.000 1.242 249 A HN 0.716 nan 8.150 nan 0.000 0.421 250 N N 0.696 119.367 118.700 -0.049 0.000 3.243 250 N HA 0.299 5.038 4.740 -0.003 0.000 0.280 250 N C 0.301 175.768 175.510 -0.072 0.000 1.545 250 N CA -0.729 52.293 53.050 -0.046 0.000 0.854 250 N CB 0.379 38.846 38.487 -0.034 0.000 1.612 250 N HN 0.144 nan 8.380 nan 0.000 0.577 251 Q N -0.603 119.160 119.800 -0.061 0.000 2.226 251 Q HA -0.050 4.289 4.340 -0.003 0.000 0.204 251 Q C 0.930 176.866 176.000 -0.108 0.000 0.975 251 Q CA 1.494 57.247 55.803 -0.083 0.000 0.866 251 Q CB -0.183 28.529 28.738 -0.045 0.000 0.915 251 Q HN 0.573 nan 8.270 nan 0.000 0.440 252 Q N 0.709 120.461 119.800 -0.080 0.000 2.096 252 Q HA -0.044 4.295 4.340 -0.003 0.000 0.197 252 Q C 0.489 176.429 176.000 -0.100 0.000 0.964 252 Q CA 1.102 56.861 55.803 -0.074 0.000 0.838 252 Q CB 0.135 28.847 28.738 -0.044 0.000 0.906 252 Q HN 0.468 nan 8.270 nan 0.000 0.444 253 K N 0.767 121.108 120.400 -0.098 0.000 2.842 253 K HA 0.398 4.717 4.320 -0.003 0.000 0.176 253 K C -2.729 173.805 176.600 -0.110 0.000 1.080 253 K CA -1.632 54.595 56.287 -0.100 0.000 0.954 253 K CB 1.548 34.015 32.500 -0.055 0.000 1.203 253 K HN -0.112 nan 8.250 nan 0.000 0.611 254 P HA -0.000 nan 4.420 nan 0.000 0.271 254 P C -0.559 176.737 177.300 -0.006 0.000 1.218 254 P CA -0.620 62.392 63.100 -0.146 0.000 0.780 254 P CB 0.967 32.463 31.700 -0.339 0.000 0.901 255 L N 4.227 125.477 121.223 0.044 0.000 2.312 255 L HA 0.485 4.823 4.340 -0.003 0.000 0.281 255 L C -0.858 176.065 176.870 0.088 0.000 1.070 255 L CA -0.535 54.339 54.840 0.057 0.000 0.805 255 L CB 0.481 42.548 42.059 0.012 0.000 1.174 255 L HN 0.214 nan 8.230 nan 0.000 0.434 256 L N 5.248 126.481 121.223 0.017 0.000 2.427 256 L HA 0.738 5.077 4.340 -0.003 0.000 0.264 256 L C -0.285 176.427 176.870 -0.264 0.000 0.989 256 L CA -0.008 54.762 54.840 -0.117 0.000 0.865 256 L CB 1.300 43.225 42.059 -0.224 0.000 1.209 256 L HN 0.695 nan 8.230 nan 0.000 0.430 257 G N 5.723 114.339 108.800 -0.307 0.000 2.347 257 G HA2 0.565 4.523 3.960 -0.003 0.000 0.314 257 G HA3 0.565 4.523 3.960 -0.003 0.000 0.314 257 G C -0.981 173.337 174.900 -0.970 0.000 1.126 257 G CA -0.433 44.270 45.100 -0.662 0.000 0.929 257 G HN 0.529 nan 8.290 nan 0.000 0.441 258 L N 3.091 123.734 121.223 -0.965 0.000 2.313 258 L HA 0.334 4.673 4.340 -0.003 0.000 0.273 258 L C -0.108 176.365 176.870 -0.661 0.000 1.028 258 L CA -0.692 53.731 54.840 -0.694 0.000 0.871 258 L CB 0.942 42.678 42.059 -0.538 0.000 1.242 258 L HN 0.542 nan 8.230 nan 0.000 0.434 259 F N 1.579 121.482 119.950 -0.078 0.000 2.732 259 F HA 0.496 5.021 4.527 -0.003 0.000 0.303 259 F C 1.082 176.860 175.800 -0.036 0.000 1.110 259 F CA -0.284 57.684 58.000 -0.054 0.000 1.355 259 F CB 0.200 39.172 39.000 -0.047 0.000 1.081 259 F HN 0.464 nan 8.300 nan 0.000 0.565 260 A N -0.675 122.190 122.820 0.076 0.000 2.599 260 A HA 0.391 4.709 4.320 -0.003 0.000 0.294 260 A C 0.047 177.650 177.584 0.032 0.000 1.055 260 A CA -0.666 51.407 52.037 0.060 0.000 0.683 260 A CB 0.474 19.520 19.000 0.077 0.000 1.278 260 A HN -0.072 nan 8.150 nan 0.000 0.412 261 D N 0.562 120.983 120.400 0.034 0.000 2.097 261 D HA 0.043 4.681 4.640 -0.003 0.000 0.195 261 D C 1.478 177.815 176.300 0.061 0.000 0.989 261 D CA 2.496 56.520 54.000 0.040 0.000 0.827 261 D CB 0.077 40.899 40.800 0.037 0.000 0.966 261 D HN 0.710 nan 8.370 nan 0.000 0.456 262 G N -0.232 108.605 108.800 0.061 0.000 3.392 262 G HA2 0.120 4.078 3.960 -0.003 0.000 0.188 262 G HA3 0.120 4.078 3.960 -0.003 0.000 0.188 262 G C 0.158 175.102 174.900 0.073 0.000 1.485 262 G CA -0.325 44.820 45.100 0.076 0.000 0.943 262 G HN 0.020 nan 8.290 nan 0.000 0.627 263 N N 0.813 119.553 118.700 0.067 0.000 2.529 263 N HA 0.265 5.003 4.740 -0.003 0.000 0.278 263 N C 0.382 175.923 175.510 0.052 0.000 1.146 263 N CA -0.018 53.068 53.050 0.060 0.000 0.980 263 N CB 1.112 39.632 38.487 0.055 0.000 1.124 263 N HN 0.274 nan 8.380 nan 0.000 0.458 264 M N 2.094 121.725 119.600 0.051 0.000 2.219 264 M HA 0.106 4.584 4.480 -0.003 0.000 0.307 264 M C -1.685 174.628 176.300 0.022 0.000 1.116 264 M CA -0.840 54.486 55.300 0.044 0.000 1.181 264 M CB -0.202 32.422 32.600 0.041 0.000 1.410 264 M HN 0.285 nan 8.290 nan 0.000 0.454 265 P HA 0.118 nan 4.420 nan 0.000 0.269 265 P C -0.762 176.536 177.300 -0.003 0.000 1.209 265 P CA -0.390 62.716 63.100 0.011 0.000 0.776 265 P CB 0.250 31.959 31.700 0.015 0.000 0.876 266 V N 1.412 121.326 119.914 0.000 0.000 2.881 266 V HA 0.244 4.362 4.120 -0.003 0.000 0.303 266 V C 1.892 177.984 176.094 -0.003 0.000 1.070 266 V CA -0.367 61.922 62.300 -0.018 0.000 1.074 266 V CB 0.553 32.367 31.823 -0.014 0.000 1.012 266 V HN 0.580 nan 8.190 nan 0.000 0.482 267 R N 1.642 122.107 120.500 -0.058 0.000 2.066 267 R HA 0.034 4.373 4.340 -0.003 0.000 0.232 267 R C -0.035 176.397 176.300 0.220 0.000 1.131 267 R CA 1.139 57.223 56.100 -0.026 0.000 0.955 267 R CB 0.129 30.266 30.300 -0.271 0.000 0.851 267 R HN 0.746 nan 8.270 nan 0.000 0.432 268 W N 0.102 121.391 121.300 -0.019 0.000 2.799 268 W HA 0.490 5.148 4.660 -0.003 0.000 0.349 268 W C -0.706 175.798 176.519 -0.025 0.000 1.100 268 W CA -0.884 56.450 57.345 -0.018 0.000 1.174 268 W CB 0.713 30.155 29.460 -0.028 0.000 1.427 268 W HN -0.085 nan 8.180 nan 0.000 0.547 269 L N 1.376 122.737 121.223 0.231 0.000 2.319 269 L HA 1.020 5.358 4.340 -0.003 0.000 0.267 269 L C 0.478 177.394 176.870 0.076 0.000 1.011 269 L CA -0.840 54.068 54.840 0.113 0.000 0.818 269 L CB 2.021 44.121 42.059 0.069 0.000 1.316 269 L HN 0.538 nan 8.230 nan 0.000 0.432 270 G N 0.714 109.542 108.800 0.047 0.000 2.489 270 G HA2 0.497 4.455 3.960 -0.003 0.000 0.291 270 G HA3 0.497 4.455 3.960 -0.003 0.000 0.291 270 G C -3.223 171.687 174.900 0.016 0.000 1.487 270 G CA -0.557 44.558 45.100 0.025 0.000 0.795 270 G HN 0.299 nan 8.290 nan 0.000 0.513 271 P HA 0.315 nan 4.420 nan 0.000 0.276 271 P C -0.512 176.786 177.300 -0.003 0.000 1.252 271 P CA -0.445 62.660 63.100 0.007 0.000 0.802 271 P CB 1.406 33.113 31.700 0.013 0.000 1.035 272 K N 0.517 120.909 120.400 -0.013 0.000 2.258 272 K HA 0.410 4.728 4.320 -0.003 0.000 0.264 272 K C 0.041 176.627 176.600 -0.023 0.000 1.007 272 K CA -0.533 55.730 56.287 -0.040 0.000 0.941 272 K CB 0.346 32.822 32.500 -0.040 0.000 0.966 272 K HN 0.547 nan 8.250 nan 0.000 0.480 273 A N 2.130 124.920 122.820 -0.051 0.000 2.425 273 A HA 0.279 4.598 4.320 -0.003 0.000 0.242 273 A C -0.045 177.561 177.584 0.037 0.000 1.077 273 A CA 0.086 52.133 52.037 0.017 0.000 0.781 273 A CB 0.170 19.197 19.000 0.044 0.000 1.020 273 A HN 0.862 nan 8.150 nan 0.000 0.494 274 T N -1.481 113.118 114.554 0.075 0.000 2.838 274 T HA 0.493 4.841 4.350 -0.003 0.000 0.292 274 T C -0.593 174.188 174.700 0.134 0.000 1.113 274 T CA -0.548 61.610 62.100 0.097 0.000 1.008 274 T CB 0.646 69.565 68.868 0.086 0.000 1.259 274 T HN 0.641 nan 8.240 nan 0.000 0.520 275 Y N 2.142 122.456 120.300 0.025 0.000 2.569 275 Y HA 0.214 4.762 4.550 -0.003 0.000 0.332 275 Y C 0.999 176.934 175.900 0.058 0.000 1.120 275 Y CA 0.711 58.804 58.100 -0.011 0.000 1.416 275 Y CB -0.629 37.775 38.460 -0.095 0.000 1.210 275 Y HN 0.919 nan 8.280 nan 0.000 0.528 276 H N 1.912 120.658 119.070 -0.540 0.000 2.921 276 H HA -0.192 4.362 4.556 -0.003 0.000 0.281 276 H C 1.581 176.825 175.328 -0.139 0.000 1.165 276 H CA 0.555 56.372 56.048 -0.385 0.000 1.151 276 H CB -1.468 28.028 29.762 -0.443 0.000 1.311 276 H HN 0.880 nan 8.280 nan 0.000 0.361 277 G N 0.648 109.477 108.800 0.048 0.000 2.479 277 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.220 277 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.220 277 G C 1.645 176.565 174.900 0.033 0.000 1.115 277 G CA 0.854 45.984 45.100 0.050 0.000 0.757 277 G HN 0.680 nan 8.290 nan 0.000 0.560 278 N N 0.436 119.147 118.700 0.018 0.000 2.446 278 N HA 0.043 4.781 4.740 -0.003 0.000 0.179 278 N C 1.840 177.337 175.510 -0.022 0.000 1.054 278 N CA 0.516 53.569 53.050 0.005 0.000 0.905 278 N CB -0.071 38.417 38.487 0.002 0.000 0.973 278 N HN 0.426 nan 8.380 nan 0.000 0.448 279 I N 0.786 121.329 120.570 -0.046 0.000 2.685 279 I HA -0.034 4.134 4.170 -0.003 0.000 0.251 279 I C 1.008 177.109 176.117 -0.026 0.000 1.102 279 I CA 0.592 61.850 61.300 -0.070 0.000 1.442 279 I CB -0.011 37.887 38.000 -0.170 0.000 1.194 279 I HN -0.161 nan 8.210 nan 0.000 0.448 280 D N 1.333 121.735 120.400 0.002 0.000 2.347 280 D HA 0.051 4.689 4.640 -0.003 0.000 0.215 280 D C 0.415 176.730 176.300 0.025 0.000 0.976 280 D CA 0.884 54.899 54.000 0.025 0.000 0.884 280 D CB 0.182 41.017 40.800 0.058 0.000 0.915 280 D HN 0.290 nan 8.370 nan 0.000 0.526 281 K N 0.591 121.005 120.400 0.022 0.000 2.435 281 K HA 0.372 4.690 4.320 -0.003 0.000 0.251 281 K C -2.542 174.069 176.600 0.019 0.000 0.954 281 K CA -1.709 54.592 56.287 0.023 0.000 0.820 281 K CB 2.738 35.257 32.500 0.031 0.000 1.292 281 K HN -0.163 nan 8.250 nan 0.000 0.436 282 P HA 0.051 nan 4.420 nan 0.000 0.272 282 P C -0.852 176.462 177.300 0.024 0.000 1.230 282 P CA -0.342 62.768 63.100 0.017 0.000 0.788 282 P CB 0.560 32.268 31.700 0.014 0.000 0.949 283 A N 1.766 124.601 122.820 0.025 0.000 2.445 283 A HA 0.314 4.633 4.320 -0.003 0.000 0.242 283 A C 0.182 177.791 177.584 0.043 0.000 1.075 283 A CA -0.298 51.762 52.037 0.038 0.000 0.777 283 A CB -0.127 18.894 19.000 0.036 0.000 1.013 283 A HN 0.366 nan 8.150 nan 0.000 0.493 284 V N 1.826 121.777 119.914 0.062 0.000 2.532 284 V HA 0.498 4.617 4.120 -0.003 0.000 0.295 284 V C 0.434 176.587 176.094 0.097 0.000 1.041 284 V CA -0.257 62.080 62.300 0.061 0.000 0.926 284 V CB 1.792 33.648 31.823 0.054 0.000 0.992 284 V HN 0.937 nan 8.190 nan 0.000 0.457 285 T N 3.051 117.643 114.554 0.064 0.000 2.792 285 T HA 0.325 4.673 4.350 -0.003 0.000 0.280 285 T C -0.166 174.543 174.700 0.016 0.000 0.990 285 T CA -0.288 61.861 62.100 0.082 0.000 0.960 285 T CB 0.851 69.727 68.868 0.012 0.000 0.939 285 T HN 0.764 nan 8.240 nan 0.000 0.439 286 c N 2.515 121.113 118.600 -0.004 0.000 2.657 286 c HA 0.644 5.212 4.570 -0.003 0.000 0.404 286 c C 1.268 175.194 174.090 -0.274 0.000 1.291 286 c CA -0.468 55.765 56.329 -0.161 0.000 2.218 286 c CB 0.151 42.488 42.510 -0.288 0.000 2.687 286 c HN 0.895 nan 8.230 nan 0.000 0.634 287 T N 2.155 116.588 114.554 -0.202 0.000 2.861 287 T HA 0.495 4.843 4.350 -0.003 0.000 0.287 287 T C -2.872 171.751 174.700 -0.130 0.000 1.003 287 T CA -1.450 60.538 62.100 -0.186 0.000 0.977 287 T CB 1.326 70.147 68.868 -0.078 0.000 0.996 287 T HN 0.401 nan 8.240 nan 0.000 0.448 288 P HA 0.169 nan 4.420 nan 0.000 0.269 288 P C -0.766 176.590 177.300 0.094 0.000 1.209 288 P CA -0.319 62.828 63.100 0.078 0.000 0.776 288 P CB 0.341 32.077 31.700 0.060 0.000 0.876 289 N N 3.882 122.670 118.700 0.147 0.000 2.411 289 N HA 0.109 4.847 4.740 -0.003 0.000 0.259 289 N C -1.748 173.800 175.510 0.063 0.000 1.103 289 N CA -2.122 50.984 53.050 0.093 0.000 0.954 289 N CB 0.184 38.729 38.487 0.097 0.000 1.085 289 N HN 0.160 nan 8.380 nan 0.000 0.485 290 P HA -0.083 nan 4.420 nan 0.000 0.220 290 P C 0.660 177.976 177.300 0.027 0.000 1.148 290 P CA 1.068 64.186 63.100 0.030 0.000 0.803 290 P CB 0.358 32.070 31.700 0.021 0.000 0.782 291 Q N -0.363 119.454 119.800 0.029 0.000 2.432 291 Q HA -0.017 4.321 4.340 -0.003 0.000 0.205 291 Q C 2.043 178.057 176.000 0.022 0.000 0.945 291 Q CA 0.554 56.371 55.803 0.024 0.000 0.924 291 Q CB -0.541 28.211 28.738 0.024 0.000 1.016 291 Q HN 0.486 nan 8.270 nan 0.000 0.503 292 R N 1.087 121.603 120.500 0.028 0.000 2.119 292 R HA -0.154 4.184 4.340 -0.003 0.000 0.246 292 R C 0.456 176.758 176.300 0.003 0.000 1.146 292 R CA 1.075 57.186 56.100 0.018 0.000 0.962 292 R CB -0.553 29.766 30.300 0.031 0.000 0.863 292 R HN 0.054 nan 8.270 nan 0.000 0.442 293 N N -0.193 118.511 118.700 0.007 0.000 4.189 293 N HA -0.166 4.573 4.740 -0.003 0.000 0.324 293 N C -0.649 174.852 175.510 -0.015 0.000 2.163 293 N CA 0.918 53.967 53.050 -0.001 0.000 2.977 293 N CB -0.333 38.155 38.487 0.001 0.000 0.306 293 N HN 0.427 nan 8.380 nan 0.000 0.759 294 D N 0.646 121.040 120.400 -0.011 0.000 2.269 294 D HA 0.114 4.752 4.640 -0.003 0.000 0.208 294 D C 1.460 177.745 176.300 -0.025 0.000 0.963 294 D CA 1.426 55.416 54.000 -0.017 0.000 0.864 294 D CB 0.207 41.002 40.800 -0.008 0.000 0.936 294 D HN 0.422 nan 8.370 nan 0.000 0.505 295 S N -1.004 114.687 115.700 -0.016 0.000 2.527 295 S HA 0.089 4.557 4.470 -0.003 0.000 0.222 295 S C 0.262 174.845 174.600 -0.027 0.000 0.985 295 S CA -0.103 58.092 58.200 -0.009 0.000 0.921 295 S CB 0.488 63.695 63.200 0.012 0.000 0.772 295 S HN 0.007 nan 8.310 nan 0.000 0.529 296 V N 4.793 124.674 119.914 -0.056 0.000 2.370 296 V HA 0.337 4.455 4.120 -0.003 0.000 0.279 296 V C -2.251 173.718 176.094 -0.208 0.000 1.029 296 V CA -2.242 59.987 62.300 -0.118 0.000 0.870 296 V CB 1.219 33.001 31.823 -0.068 0.000 0.984 296 V HN 0.151 nan 8.190 nan 0.000 0.451 297 P HA 0.148 nan 4.420 nan 0.000 0.271 297 P C 0.134 177.263 177.300 -0.285 0.000 1.216 297 P CA 0.082 62.963 63.100 -0.365 0.000 0.776 297 P CB 0.689 32.044 31.700 -0.574 0.000 0.881 298 T N 0.128 114.568 114.554 -0.190 0.000 2.754 298 T HA 0.096 4.444 4.350 -0.003 0.000 0.286 298 T C 1.296 175.902 174.700 -0.157 0.000 0.997 298 T CA -0.678 61.332 62.100 -0.149 0.000 0.982 298 T CB 0.264 69.067 68.868 -0.109 0.000 1.027 298 T HN 0.182 nan 8.240 nan 0.000 0.529 299 L N 1.113 122.257 121.223 -0.131 0.000 2.083 299 L HA 0.118 4.457 4.340 -0.003 0.000 0.209 299 L C 2.746 179.547 176.870 -0.115 0.000 1.083 299 L CA 2.251 57.019 54.840 -0.119 0.000 0.752 299 L CB -1.476 40.515 42.059 -0.113 0.000 0.899 299 L HN 0.924 nan 8.230 nan 0.000 0.433 300 A N -1.368 121.386 122.820 -0.110 0.000 1.969 300 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 300 A C 2.175 179.701 177.584 -0.096 0.000 1.169 300 A CA 1.695 53.674 52.037 -0.097 0.000 0.635 300 A CB -0.437 18.513 19.000 -0.084 0.000 0.810 300 A HN 0.648 nan 8.150 nan 0.000 0.445 301 Q N -0.920 118.814 119.800 -0.109 0.000 2.049 301 Q HA -0.052 4.286 4.340 -0.003 0.000 0.198 301 Q C 2.233 178.158 176.000 -0.125 0.000 0.971 301 Q CA 1.502 57.237 55.803 -0.114 0.000 0.833 301 Q CB -0.277 28.381 28.738 -0.132 0.000 0.896 301 Q HN 0.685 nan 8.270 nan 0.000 0.434 302 M N 0.051 119.562 119.600 -0.148 0.000 2.108 302 M HA -0.186 4.292 4.480 -0.003 0.000 0.261 302 M C 2.165 178.404 176.300 -0.102 0.000 1.066 302 M CA 1.422 56.648 55.300 -0.124 0.000 1.107 302 M CB -0.555 31.974 32.600 -0.118 0.000 1.356 302 M HN 0.205 nan 8.290 nan 0.000 0.406 303 T N -0.135 114.356 114.554 -0.105 0.000 2.708 303 T HA -0.175 4.173 4.350 -0.003 0.000 0.266 303 T C 1.337 175.958 174.700 -0.131 0.000 1.037 303 T CA 1.825 63.858 62.100 -0.111 0.000 1.146 303 T CB -0.377 68.431 68.868 -0.100 0.000 0.865 303 T HN 0.363 nan 8.240 nan 0.000 0.435 304 D N 0.267 120.599 120.400 -0.113 0.000 2.117 304 D HA -0.064 4.575 4.640 -0.003 0.000 0.197 304 D C 2.185 178.407 176.300 -0.130 0.000 0.987 304 D CA 0.910 54.842 54.000 -0.113 0.000 0.829 304 D CB -0.032 40.721 40.800 -0.080 0.000 0.961 304 D HN 0.064 nan 8.370 nan 0.000 0.460 305 K N 0.507 120.838 120.400 -0.115 0.000 2.025 305 K HA 0.039 4.358 4.320 -0.003 0.000 0.207 305 K C 1.822 178.333 176.600 -0.148 0.000 1.049 305 K CA 1.489 57.712 56.287 -0.107 0.000 0.933 305 K CB -0.811 31.643 32.500 -0.076 0.000 0.714 305 K HN 0.070 nan 8.250 nan 0.000 0.438 306 A N 0.770 123.495 122.820 -0.159 0.000 1.917 306 A HA -0.164 4.155 4.320 -0.003 0.000 0.219 306 A C 2.323 179.687 177.584 -0.367 0.000 1.182 306 A CA 1.958 53.867 52.037 -0.214 0.000 0.633 306 A CB -0.772 18.122 19.000 -0.177 0.000 0.819 306 A HN 0.365 nan 8.150 nan 0.000 0.448 307 I N -0.770 119.566 120.570 -0.390 0.000 2.252 307 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 307 I C 2.589 178.406 176.117 -0.500 0.000 1.102 307 I CA 1.657 62.599 61.300 -0.598 0.000 1.385 307 I CB -0.353 37.310 38.000 -0.562 0.000 1.064 307 I HN 0.568 nan 8.210 nan 0.000 0.414 308 E N 1.608 121.633 120.200 -0.292 0.000 2.038 308 E HA -0.236 4.113 4.350 -0.003 0.000 0.195 308 E C 2.358 178.847 176.600 -0.185 0.000 1.000 308 E CA 1.514 57.806 56.400 -0.180 0.000 0.803 308 E CB -0.067 29.567 29.700 -0.111 0.000 0.750 308 E HN 0.451 nan 8.360 nan 0.000 0.448 309 L N 0.310 121.414 121.223 -0.197 0.000 2.027 309 L HA -0.189 4.149 4.340 -0.003 0.000 0.206 309 L C 2.631 179.371 176.870 -0.216 0.000 1.074 309 L CA 0.460 55.200 54.840 -0.165 0.000 0.745 309 L CB -0.443 41.535 42.059 -0.134 0.000 0.898 309 L HN 0.233 nan 8.230 nan 0.000 0.433 310 L N -0.449 120.543 121.223 -0.385 0.000 2.141 310 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 310 L C 2.645 179.276 176.870 -0.398 0.000 1.094 310 L CA 1.383 55.929 54.840 -0.489 0.000 0.763 310 L CB -1.258 40.206 42.059 -0.992 0.000 0.908 310 L HN 0.129 nan 8.230 nan 0.000 0.437 311 S N -0.604 114.856 115.700 -0.400 0.000 2.442 311 S HA -0.155 4.313 4.470 -0.003 0.000 0.236 311 S C 1.723 176.359 174.600 0.060 0.000 1.007 311 S CA 0.857 59.032 58.200 -0.041 0.000 0.965 311 S CB -0.127 63.074 63.200 0.001 0.000 0.773 311 S HN 0.466 nan 8.310 nan 0.000 0.504 312 K N 1.362 121.759 120.400 -0.005 0.000 2.486 312 K HA 0.061 4.379 4.320 -0.003 0.000 0.194 312 K C 0.532 177.158 176.600 0.044 0.000 1.033 312 K CA 0.049 56.349 56.287 0.022 0.000 1.004 312 K CB -0.032 32.464 32.500 -0.006 0.000 0.798 312 K HN 0.120 nan 8.250 nan 0.000 0.495 313 N N 2.330 121.068 118.700 0.065 0.000 2.406 313 N HA -0.048 4.690 4.740 -0.003 0.000 0.251 313 N C 0.643 176.221 175.510 0.112 0.000 1.069 313 N CA 0.067 53.167 53.050 0.084 0.000 0.947 313 N CB 0.914 39.461 38.487 0.100 0.000 1.111 313 N HN 0.245 nan 8.380 nan 0.000 0.497 314 E N 3.558 123.807 120.200 0.082 0.000 2.160 314 E HA -0.207 4.142 4.350 -0.003 0.000 0.195 314 E C 0.653 177.301 176.600 0.079 0.000 0.991 314 E CA 0.878 57.325 56.400 0.078 0.000 0.810 314 E CB 0.056 29.788 29.700 0.054 0.000 0.742 314 E HN 0.401 nan 8.360 nan 0.000 0.466 315 K N 0.962 121.408 120.400 0.077 0.000 2.097 315 K HA 0.029 4.347 4.320 -0.003 0.000 0.206 315 K C 1.213 177.864 176.600 0.086 0.000 1.049 315 K CA 1.148 57.477 56.287 0.070 0.000 0.933 315 K CB -0.145 32.394 32.500 0.065 0.000 0.717 315 K HN 0.371 nan 8.250 nan 0.000 0.442 316 G N 0.441 109.323 108.800 0.137 0.000 2.353 316 G HA2 0.083 4.041 3.960 -0.003 0.000 0.615 316 G HA3 0.083 4.041 3.960 -0.003 0.000 0.615 316 G C -1.151 173.899 174.900 0.250 0.000 1.280 316 G CA -0.527 44.667 45.100 0.156 0.000 1.000 316 G HN 0.175 nan 8.290 nan 0.000 0.516 317 F N -2.162 117.836 119.950 0.081 0.000 2.662 317 F HA 0.874 5.399 4.527 -0.003 0.000 0.312 317 F C -1.279 174.592 175.800 0.119 0.000 1.113 317 F CA -1.991 56.059 58.000 0.083 0.000 0.951 317 F CB 1.722 40.739 39.000 0.029 0.000 1.344 317 F HN 0.908 nan 8.300 nan 0.000 0.462 318 F N 3.599 123.709 119.950 0.268 0.000 2.493 318 F HA 0.794 5.319 4.527 -0.003 0.000 0.329 318 F C -2.071 173.895 175.800 0.276 0.000 1.126 318 F CA -1.194 56.897 58.000 0.151 0.000 0.937 318 F CB 1.706 40.753 39.000 0.079 0.000 1.146 318 F HN 0.702 nan 8.300 nan 0.000 0.442 319 L N 6.044 126.918 121.223 -0.582 0.000 2.410 319 L HA 0.516 4.854 4.340 -0.003 0.000 0.270 319 L C -1.413 175.051 176.870 -0.676 0.000 0.983 319 L CA -0.311 54.284 54.840 -0.408 0.000 0.822 319 L CB 1.990 44.039 42.059 -0.015 0.000 1.285 319 L HN 0.766 nan 8.230 nan 0.000 0.409 320 Q N 3.697 123.263 119.800 -0.390 0.000 2.331 320 Q HA 0.735 5.073 4.340 -0.003 0.000 0.267 320 Q C -1.970 173.983 176.000 -0.077 0.000 1.006 320 Q CA -0.715 54.976 55.803 -0.187 0.000 0.818 320 Q CB 1.993 30.791 28.738 0.101 0.000 1.276 320 Q HN 0.612 nan 8.270 nan 0.000 0.450 321 V N 3.853 123.716 119.914 -0.084 0.000 2.487 321 V HA 0.412 4.530 4.120 -0.003 0.000 0.298 321 V C -0.726 175.337 176.094 -0.053 0.000 1.028 321 V CA -0.670 61.591 62.300 -0.065 0.000 0.860 321 V CB 1.683 33.453 31.823 -0.089 0.000 0.991 321 V HN 0.827 nan 8.190 nan 0.000 0.427 322 E N 3.064 123.250 120.200 -0.024 0.000 2.176 322 E HA 0.566 4.914 4.350 -0.003 0.000 0.267 322 E C 0.007 176.586 176.600 -0.035 0.000 0.893 322 E CA -0.639 55.752 56.400 -0.015 0.000 0.761 322 E CB 1.879 31.604 29.700 0.042 0.000 1.133 322 E HN 0.839 nan 8.360 nan 0.000 0.409 323 G N 3.149 111.912 108.800 -0.062 0.000 2.807 323 G HA2 0.368 4.326 3.960 -0.003 0.000 0.316 323 G HA3 0.368 4.326 3.960 -0.003 0.000 0.316 323 G C 0.620 175.489 174.900 -0.051 0.000 0.900 323 G CA 0.225 45.277 45.100 -0.081 0.000 1.499 323 G HN 0.572 nan 8.290 nan 0.000 0.484 324 A N 1.897 124.704 122.820 -0.022 0.000 1.929 324 A HA 0.058 4.377 4.320 -0.003 0.000 0.216 324 A C 2.306 179.900 177.584 0.017 0.000 1.176 324 A CA 1.525 53.570 52.037 0.014 0.000 0.628 324 A CB 0.039 19.060 19.000 0.035 0.000 0.816 324 A HN 0.479 nan 8.150 nan 0.000 0.444 325 S N -0.142 115.551 115.700 -0.012 0.000 2.631 325 S HA 0.184 4.652 4.470 -0.003 0.000 0.217 325 S C 1.372 175.950 174.600 -0.036 0.000 0.958 325 S CA 0.004 58.200 58.200 -0.008 0.000 0.920 325 S CB -0.399 62.793 63.200 -0.014 0.000 0.776 325 S HN 0.527 nan 8.310 nan 0.000 0.517 326 I N 1.780 122.316 120.570 -0.056 0.000 2.113 326 I HA -0.232 3.936 4.170 -0.003 0.000 0.238 326 I C 2.493 178.547 176.117 -0.105 0.000 1.070 326 I CA 1.672 62.920 61.300 -0.087 0.000 1.332 326 I CB -0.427 37.519 38.000 -0.090 0.000 1.044 326 I HN 0.269 nan 8.210 nan 0.000 0.402 327 D N 1.158 121.532 120.400 -0.043 0.000 2.106 327 D HA -0.234 4.405 4.640 -0.003 0.000 0.191 327 D C 2.116 178.399 176.300 -0.029 0.000 0.997 327 D CA 1.803 55.792 54.000 -0.018 0.000 0.834 327 D CB 0.052 40.998 40.800 0.243 0.000 0.956 327 D HN 0.202 nan 8.370 nan 0.000 0.448 328 K N -0.567 119.913 120.400 0.132 0.000 2.097 328 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 328 K C 2.343 178.987 176.600 0.073 0.000 1.049 328 K CA 0.978 57.380 56.287 0.192 0.000 0.933 328 K CB -0.067 32.508 32.500 0.124 0.000 0.717 328 K HN 0.217 nan 8.250 nan 0.000 0.442 329 Q N 0.865 120.652 119.800 -0.022 0.000 2.172 329 Q HA -0.118 4.221 4.340 -0.003 0.000 0.200 329 Q C 1.724 177.658 176.000 -0.111 0.000 0.964 329 Q CA 1.106 56.876 55.803 -0.055 0.000 0.855 329 Q CB -0.181 28.524 28.738 -0.055 0.000 0.918 329 Q HN 0.337 nan 8.270 nan 0.000 0.444 330 D N 0.137 120.418 120.400 -0.199 0.000 2.097 330 D HA -0.170 4.468 4.640 -0.003 0.000 0.195 330 D C 1.698 177.849 176.300 -0.248 0.000 0.989 330 D CA 0.954 54.789 54.000 -0.274 0.000 0.827 330 D CB 0.165 40.500 40.800 -0.775 0.000 0.966 330 D HN 0.301 nan 8.370 nan 0.000 0.456 331 H N 0.010 118.982 119.070 -0.164 0.000 2.387 331 H HA -0.022 4.532 4.556 -0.003 0.000 0.299 331 H C 1.669 176.977 175.328 -0.034 0.000 1.099 331 H CA 1.303 57.381 56.048 0.049 0.000 1.315 331 H CB -0.135 29.691 29.762 0.106 0.000 1.380 331 H HN 0.152 nan 8.280 nan 0.000 0.513 332 A N 0.348 123.183 122.820 0.026 0.000 2.238 332 A HA 0.383 4.701 4.320 -0.003 0.000 0.208 332 A C 1.509 178.967 177.584 -0.210 0.000 1.177 332 A CA 0.757 52.762 52.037 -0.054 0.000 0.804 332 A CB -0.341 18.637 19.000 -0.037 0.000 0.823 332 A HN 0.419 nan 8.150 nan 0.000 0.482 333 A N -0.111 122.446 122.820 -0.438 0.000 2.745 333 A HA -0.186 4.132 4.320 -0.003 0.000 0.296 333 A C 0.196 177.387 177.584 -0.656 0.000 1.500 333 A CA 0.915 52.324 52.037 -1.047 0.000 0.766 333 A CB -2.321 16.290 19.000 -0.649 0.000 1.030 333 A HN 0.623 nan 8.150 nan 0.000 0.489 334 N N -0.493 117.981 118.700 -0.377 0.000 2.696 334 N HA 0.406 5.144 4.740 -0.003 0.000 0.246 334 N C -1.889 173.594 175.510 -0.045 0.000 1.057 334 N CA -1.708 51.252 53.050 -0.150 0.000 0.867 334 N CB 1.302 39.738 38.487 -0.084 0.000 1.141 334 N HN 0.057 nan 8.380 nan 0.000 0.517 335 P HA -0.088 nan 4.420 nan 0.000 0.214 335 P C 1.327 178.638 177.300 0.018 0.000 1.163 335 P CA 1.100 64.256 63.100 0.093 0.000 0.889 335 P CB 0.386 32.152 31.700 0.109 0.000 0.790 336 c N -1.064 117.542 118.600 0.010 0.000 2.429 336 c HA -0.051 4.518 4.570 -0.003 0.000 0.277 336 c C 2.963 177.116 174.090 0.105 0.000 1.262 336 c CA 1.592 57.962 56.329 0.069 0.000 1.733 336 c CB -2.036 40.520 42.510 0.077 0.000 2.010 336 c HN 0.322 nan 8.230 nan 0.000 0.483 337 G N -0.780 108.045 108.800 0.041 0.000 2.418 337 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 337 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 337 G C 1.573 176.434 174.900 -0.064 0.000 1.158 337 G CA 0.934 46.033 45.100 -0.001 0.000 0.771 337 G HN 0.679 nan 8.290 nan 0.000 0.545 338 Q N -0.134 119.637 119.800 -0.049 0.000 2.050 338 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 338 Q C 2.554 178.491 176.000 -0.105 0.000 0.980 338 Q CA 1.219 56.981 55.803 -0.068 0.000 0.840 338 Q CB -0.214 28.516 28.738 -0.014 0.000 0.898 338 Q HN 0.531 nan 8.270 nan 0.000 0.424 339 I N 0.442 120.958 120.570 -0.091 0.000 2.252 339 I HA -0.169 3.999 4.170 -0.003 0.000 0.245 339 I C 2.372 178.261 176.117 -0.380 0.000 1.102 339 I CA 1.073 62.301 61.300 -0.120 0.000 1.385 339 I CB -0.556 37.425 38.000 -0.033 0.000 1.064 339 I HN 0.375 nan 8.210 nan 0.000 0.414 340 G N 0.384 108.827 108.800 -0.595 0.000 2.442 340 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.219 340 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.219 340 G C 1.516 175.998 174.900 -0.697 0.000 1.141 340 G CA 0.598 44.962 45.100 -1.226 0.000 0.763 340 G HN 0.279 nan 8.290 nan 0.000 0.554 341 E N 0.434 120.396 120.200 -0.397 0.000 2.204 341 E HA -0.057 4.291 4.350 -0.003 0.000 0.194 341 E C 2.686 179.121 176.600 -0.276 0.000 0.989 341 E CA 1.093 57.324 56.400 -0.282 0.000 0.824 341 E CB -0.582 29.009 29.700 -0.182 0.000 0.756 341 E HN 0.372 nan 8.360 nan 0.000 0.477 342 T N 0.835 115.220 114.554 -0.283 0.000 2.812 342 T HA -0.051 4.297 4.350 -0.003 0.000 0.264 342 T C 2.173 176.628 174.700 -0.408 0.000 1.042 342 T CA 0.910 62.832 62.100 -0.297 0.000 1.140 342 T CB -0.171 68.569 68.868 -0.214 0.000 0.870 342 T HN -0.030 nan 8.240 nan 0.000 0.445 343 V N 1.951 121.643 119.914 -0.370 0.000 2.343 343 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 343 V C 2.432 178.352 176.094 -0.290 0.000 1.051 343 V CA 1.881 63.998 62.300 -0.305 0.000 1.036 343 V CB -0.621 31.036 31.823 -0.278 0.000 0.654 343 V HN 0.424 nan 8.190 nan 0.000 0.451 344 D N -0.173 120.037 120.400 -0.315 0.000 2.092 344 D HA -0.185 4.453 4.640 -0.003 0.000 0.193 344 D C 1.955 178.124 176.300 -0.219 0.000 0.994 344 D CA 1.376 55.231 54.000 -0.242 0.000 0.828 344 D CB -0.238 40.417 40.800 -0.242 0.000 0.963 344 D HN 0.278 nan 8.370 nan 0.000 0.450 345 L N 0.754 121.829 121.223 -0.246 0.000 2.042 345 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 345 L C 1.731 178.448 176.870 -0.254 0.000 1.076 345 L CA 2.123 56.825 54.840 -0.230 0.000 0.749 345 L CB -1.016 40.900 42.059 -0.238 0.000 0.893 345 L HN 0.055 nan 8.230 nan 0.000 0.432 346 D N -0.849 119.343 120.400 -0.346 0.000 2.158 346 D HA -0.249 4.390 4.640 -0.003 0.000 0.197 346 D C 1.981 178.157 176.300 -0.207 0.000 0.995 346 D CA 1.637 55.425 54.000 -0.353 0.000 0.846 346 D CB -0.016 40.460 40.800 -0.540 0.000 0.941 346 D HN 0.570 nan 8.370 nan 0.000 0.456 347 E N -0.347 119.754 120.200 -0.166 0.000 2.077 347 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 347 E C 2.158 178.696 176.600 -0.105 0.000 0.989 347 E CA 0.973 57.308 56.400 -0.108 0.000 0.800 347 E CB -0.181 29.464 29.700 -0.091 0.000 0.746 347 E HN 0.407 nan 8.360 nan 0.000 0.452 348 A N 0.797 123.544 122.820 -0.123 0.000 1.902 348 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 348 A C 2.485 180.008 177.584 -0.102 0.000 1.181 348 A CA 1.167 53.139 52.037 -0.109 0.000 0.623 348 A CB -0.674 18.255 19.000 -0.118 0.000 0.818 348 A HN 0.124 nan 8.150 nan 0.000 0.443 349 V N 0.208 120.046 119.914 -0.126 0.000 2.392 349 V HA -0.351 3.767 4.120 -0.003 0.000 0.249 349 V C 2.645 178.683 176.094 -0.093 0.000 1.059 349 V CA 2.308 64.537 62.300 -0.117 0.000 1.051 349 V CB -0.989 30.742 31.823 -0.154 0.000 0.658 349 V HN 0.642 nan 8.190 nan 0.000 0.455 350 Q N -0.617 119.127 119.800 -0.094 0.000 2.050 350 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 350 Q C 2.596 178.571 176.000 -0.041 0.000 0.980 350 Q CA 1.275 57.036 55.803 -0.070 0.000 0.840 350 Q CB -0.254 28.448 28.738 -0.060 0.000 0.898 350 Q HN 0.513 nan 8.270 nan 0.000 0.424 351 R N 0.481 120.958 120.500 -0.038 0.000 2.083 351 R HA -0.109 4.230 4.340 -0.003 0.000 0.237 351 R C 2.218 178.533 176.300 0.025 0.000 1.137 351 R CA 1.433 57.525 56.100 -0.012 0.000 0.951 351 R CB -0.984 29.294 30.300 -0.036 0.000 0.851 351 R HN 0.284 nan 8.270 nan 0.000 0.434 352 A N 1.028 123.852 122.820 0.006 0.000 1.940 352 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 352 A C 2.190 179.837 177.584 0.105 0.000 1.176 352 A CA 1.152 53.225 52.037 0.061 0.000 0.631 352 A CB -0.412 18.597 19.000 0.015 0.000 0.814 352 A HN 0.134 nan 8.150 nan 0.000 0.446 353 L N -0.203 121.025 121.223 0.008 0.000 2.109 353 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 353 L C 2.258 179.095 176.870 -0.054 0.000 1.086 353 L CA 1.868 56.664 54.840 -0.072 0.000 0.760 353 L CB -0.812 41.155 42.059 -0.152 0.000 0.910 353 L HN 0.496 nan 8.230 nan 0.000 0.437 354 E N -1.511 118.690 120.200 0.002 0.000 2.077 354 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 354 E C 2.041 178.686 176.600 0.076 0.000 0.989 354 E CA 1.495 57.907 56.400 0.019 0.000 0.800 354 E CB -0.272 29.448 29.700 0.032 0.000 0.746 354 E HN 0.436 nan 8.360 nan 0.000 0.452 355 F N 1.372 121.324 119.950 0.002 0.000 2.113 355 F HA -0.117 4.408 4.527 -0.003 0.000 0.297 355 F C 2.173 178.008 175.800 0.057 0.000 1.103 355 F CA 1.445 59.468 58.000 0.037 0.000 1.248 355 F CB -0.345 38.692 39.000 0.063 0.000 0.999 355 F HN -0.055 nan 8.300 nan 0.000 0.475 356 A N 0.331 123.195 122.820 0.073 0.000 1.972 356 A HA -0.220 4.099 4.320 -0.003 0.000 0.219 356 A C 2.319 179.906 177.584 0.005 0.000 1.169 356 A CA 1.816 53.851 52.037 -0.002 0.000 0.635 356 A CB -0.874 18.273 19.000 0.246 0.000 0.810 356 A HN 0.510 nan 8.150 nan 0.000 0.446 357 K N 0.426 120.819 120.400 -0.010 0.000 2.057 357 K HA -0.207 4.112 4.320 -0.003 0.000 0.207 357 K C 2.147 178.730 176.600 -0.029 0.000 1.049 357 K CA 1.826 58.121 56.287 0.013 0.000 0.931 357 K CB -0.172 32.279 32.500 -0.081 0.000 0.714 357 K HN 0.657 nan 8.250 nan 0.000 0.440 358 K N -0.166 120.172 120.400 -0.105 0.000 2.116 358 K HA -0.093 4.226 4.320 -0.003 0.000 0.203 358 K C 1.986 178.472 176.600 -0.189 0.000 1.052 358 K CA 1.002 57.219 56.287 -0.116 0.000 0.952 358 K CB -0.136 32.308 32.500 -0.093 0.000 0.729 358 K HN -0.002 nan 8.250 nan 0.000 0.446 359 E N 1.037 121.004 120.200 -0.388 0.000 2.072 359 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 359 E C 1.358 177.833 176.600 -0.208 0.000 0.985 359 E CA 1.762 57.916 56.400 -0.410 0.000 0.801 359 E CB -0.174 29.000 29.700 -0.877 0.000 0.750 359 E HN 0.624 nan 8.360 nan 0.000 0.452 360 G N 0.663 109.371 108.800 -0.153 0.000 2.253 360 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.251 360 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.251 360 G C 0.647 175.496 174.900 -0.085 0.000 0.998 360 G CA 0.446 45.496 45.100 -0.083 0.000 0.621 360 G HN 0.357 nan 8.290 nan 0.000 0.524 361 N N 0.937 119.584 118.700 -0.088 0.000 2.497 361 N HA 0.218 4.956 4.740 -0.003 0.000 0.284 361 N C -0.710 174.764 175.510 -0.060 0.000 1.459 361 N CA 0.222 53.231 53.050 -0.067 0.000 0.899 361 N CB 1.218 39.678 38.487 -0.045 0.000 1.316 361 N HN 0.277 nan 8.380 nan 0.000 0.500 362 T N 1.468 115.989 114.554 -0.054 0.000 2.792 362 T HA 0.316 4.664 4.350 -0.003 0.000 0.280 362 T C -0.362 174.338 174.700 0.000 0.000 0.990 362 T CA -0.450 61.640 62.100 -0.016 0.000 0.960 362 T CB 1.916 70.829 68.868 0.074 0.000 0.939 362 T HN 0.049 nan 8.240 nan 0.000 0.439 363 L N 5.616 126.831 121.223 -0.013 0.000 2.265 363 L HA 0.676 5.014 4.340 -0.003 0.000 0.288 363 L C -0.910 175.977 176.870 0.029 0.000 1.058 363 L CA -0.228 54.611 54.840 -0.002 0.000 0.809 363 L CB 0.663 42.725 42.059 0.005 0.000 1.179 363 L HN 0.412 nan 8.230 nan 0.000 0.429 364 V N 6.810 126.773 119.914 0.083 0.000 2.513 364 V HA 0.544 4.662 4.120 -0.003 0.000 0.299 364 V C -0.025 176.088 176.094 0.031 0.000 1.035 364 V CA -0.437 61.904 62.300 0.068 0.000 0.889 364 V CB 1.675 33.576 31.823 0.129 0.000 0.988 364 V HN 0.656 nan 8.190 nan 0.000 0.440 365 I N 4.321 124.873 120.570 -0.030 0.000 2.533 365 I HA 0.567 4.736 4.170 -0.003 0.000 0.290 365 I C -0.957 175.090 176.117 -0.117 0.000 1.056 365 I CA -0.800 60.460 61.300 -0.067 0.000 1.057 365 I CB 2.346 40.296 38.000 -0.082 0.000 1.240 365 I HN 0.268 nan 8.210 nan 0.000 0.423 366 V N 4.681 124.518 119.914 -0.129 0.000 2.487 366 V HA 0.726 4.844 4.120 -0.003 0.000 0.298 366 V C -0.148 175.823 176.094 -0.205 0.000 1.028 366 V CA -0.230 61.973 62.300 -0.162 0.000 0.860 366 V CB 1.749 33.490 31.823 -0.136 0.000 0.991 366 V HN 0.890 nan 8.190 nan 0.000 0.427 367 T N 2.758 117.163 114.554 -0.247 0.000 2.648 367 T HA 0.844 5.193 4.350 -0.003 0.000 0.304 367 T C -1.357 173.205 174.700 -0.231 0.000 1.312 367 T CA 0.379 62.309 62.100 -0.283 0.000 1.023 367 T CB 1.873 70.473 68.868 -0.445 0.000 1.612 367 T HN 1.098 nan 8.240 nan 0.000 0.487 368 A N 0.313 123.033 122.820 -0.166 0.000 2.485 368 A HA 0.696 5.014 4.320 -0.003 0.000 0.292 368 A C 0.373 177.946 177.584 -0.018 0.000 1.147 368 A CA 0.045 52.008 52.037 -0.124 0.000 0.750 368 A CB 1.219 20.146 19.000 -0.122 0.000 1.331 368 A HN 0.866 nan 8.150 nan 0.000 0.419 369 D N -0.629 119.745 120.400 -0.044 0.000 2.183 369 D HA 0.126 4.765 4.640 -0.003 0.000 0.205 369 D C 0.504 176.740 176.300 -0.106 0.000 0.962 369 D CA 1.932 56.041 54.000 0.182 0.000 0.849 369 D CB -0.316 40.689 40.800 0.342 0.000 0.978 369 D HN 0.802 nan 8.370 nan 0.000 0.488 370 H N -2.377 116.590 119.070 -0.171 0.000 2.932 370 H HA 0.736 5.290 4.556 -0.003 0.000 0.307 370 H C -1.270 173.933 175.328 -0.210 0.000 1.391 370 H CA -0.961 54.758 56.048 -0.547 0.000 1.130 370 H CB 0.769 30.328 29.762 -0.339 0.000 1.836 370 H HN 0.085 nan 8.280 nan 0.000 0.522 371 A N 0.323 123.165 122.820 0.037 0.000 2.257 371 A HA 0.500 4.818 4.320 -0.003 0.000 0.289 371 A C -0.495 177.198 177.584 0.183 0.000 1.095 371 A CA -0.268 51.850 52.037 0.135 0.000 0.836 371 A CB 0.449 19.559 19.000 0.184 0.000 1.111 371 A HN 0.759 nan 8.150 nan 0.000 0.497 372 H N -1.441 117.696 119.070 0.112 0.000 3.196 372 H HA 0.639 5.193 4.556 -0.003 0.000 0.303 372 H C 1.175 176.536 175.328 0.055 0.000 1.605 372 H CA 0.209 56.306 56.048 0.082 0.000 1.351 372 H CB 1.897 31.670 29.762 0.018 0.000 1.860 372 H HN 0.602 nan 8.280 nan 0.000 0.697 373 A N 0.229 123.271 122.820 0.369 0.000 1.935 373 A HA -0.007 4.311 4.320 -0.003 0.000 0.214 373 A C 0.895 178.489 177.584 0.016 0.000 1.178 373 A CA 0.854 53.013 52.037 0.203 0.000 0.640 373 A CB -0.682 18.506 19.000 0.312 0.000 0.825 373 A HN 0.573 nan 8.150 nan 0.000 0.447 374 S N 0.367 116.005 115.700 -0.104 0.000 2.563 374 S HA 0.240 4.708 4.470 -0.003 0.000 0.294 374 S C -0.266 174.204 174.600 -0.216 0.000 1.279 374 S CA -0.016 57.934 58.200 -0.417 0.000 1.069 374 S CB 0.223 63.170 63.200 -0.421 0.000 0.828 374 S HN 0.521 nan 8.310 nan 0.000 0.497 375 Q N 1.818 121.471 119.800 -0.244 0.000 2.397 375 Q HA 0.537 4.876 4.340 -0.003 0.000 0.275 375 Q C -0.987 174.953 176.000 -0.100 0.000 1.090 375 Q CA -0.682 55.054 55.803 -0.111 0.000 0.809 375 Q CB 2.251 30.949 28.738 -0.066 0.000 1.362 375 Q HN 0.761 nan 8.270 nan 0.000 0.431 376 I N 2.709 123.252 120.570 -0.045 0.000 2.304 376 I HA 0.292 4.460 4.170 -0.003 0.000 0.291 376 I C -0.033 176.077 176.117 -0.011 0.000 1.018 376 I CA -0.675 60.613 61.300 -0.020 0.000 1.260 376 I CB 0.881 38.883 38.000 0.002 0.000 1.390 376 I HN 0.316 nan 8.210 nan 0.000 0.475 377 V N 3.274 123.183 119.914 -0.008 0.000 3.103 377 V HA 0.848 4.966 4.120 -0.003 0.000 0.318 377 V C 0.413 176.508 176.094 0.002 0.000 1.114 377 V CA -1.048 61.250 62.300 -0.002 0.000 1.020 377 V CB 1.544 33.365 31.823 -0.002 0.000 1.085 377 V HN 0.728 nan 8.190 nan 0.000 0.446 378 A N 1.745 124.566 122.820 0.001 0.000 2.520 378 A HA 0.453 4.772 4.320 -0.003 0.000 0.235 378 A C -1.225 176.357 177.584 -0.004 0.000 1.065 378 A CA -0.290 51.747 52.037 -0.001 0.000 0.764 378 A CB -0.593 18.405 19.000 -0.004 0.000 1.002 378 A HN 0.860 nan 8.150 nan 0.000 0.502 379 P HA -0.172 nan 4.420 nan 0.000 0.216 379 P C 0.359 177.648 177.300 -0.019 0.000 1.150 379 P CA 1.911 65.008 63.100 -0.006 0.000 0.843 379 P CB -0.099 31.598 31.700 -0.004 0.000 0.787 380 D N -3.027 117.359 120.400 -0.024 0.000 2.319 380 D HA -0.007 4.631 4.640 -0.003 0.000 0.230 380 D C -0.154 176.114 176.300 -0.053 0.000 1.094 380 D CA -0.048 53.927 54.000 -0.041 0.000 0.856 380 D CB -1.030 39.750 40.800 -0.034 0.000 0.915 380 D HN -0.057 nan 8.370 nan 0.000 0.517 381 T N 1.003 115.532 114.554 -0.041 0.000 2.902 381 T HA 0.016 4.364 4.350 -0.003 0.000 0.301 381 T C 0.196 174.853 174.700 -0.072 0.000 1.012 381 T CA -0.013 62.065 62.100 -0.037 0.000 1.151 381 T CB 0.797 69.657 68.868 -0.013 0.000 0.946 381 T HN 0.094 nan 8.240 nan 0.000 0.542 382 K N 2.407 122.768 120.400 -0.066 0.000 2.414 382 K HA 0.574 4.892 4.320 -0.003 0.000 0.251 382 K C -0.423 176.211 176.600 0.056 0.000 1.037 382 K CA -0.394 55.835 56.287 -0.097 0.000 0.980 382 K CB 1.079 33.503 32.500 -0.125 0.000 1.280 382 K HN 0.698 nan 8.250 nan 0.000 0.451 383 A N 3.130 126.011 122.820 0.103 0.000 2.330 383 A HA 0.555 4.874 4.320 -0.003 0.000 0.329 383 A C -1.805 175.887 177.584 0.180 0.000 1.135 383 A CA -1.332 50.778 52.037 0.122 0.000 0.817 383 A CB 0.585 19.637 19.000 0.087 0.000 1.269 383 A HN 0.482 nan 8.150 nan 0.000 0.469 384 P HA 0.023 nan 4.420 nan 0.000 0.222 384 P C 0.986 178.457 177.300 0.286 0.000 1.153 384 P CA 1.435 64.687 63.100 0.253 0.000 0.798 384 P CB 0.248 32.040 31.700 0.152 0.000 0.796 385 G N 0.475 109.405 108.800 0.217 0.000 2.829 385 G HA2 0.474 4.432 3.960 -0.003 0.000 0.173 385 G HA3 0.474 4.432 3.960 -0.003 0.000 0.173 385 G C -0.520 174.527 174.900 0.244 0.000 1.476 385 G CA -0.563 44.668 45.100 0.217 0.000 1.072 385 G HN 0.060 nan 8.290 nan 0.000 0.577 386 L N 1.255 122.609 121.223 0.219 0.000 2.282 386 L HA 0.498 4.837 4.340 -0.003 0.000 0.288 386 L C 0.099 177.110 176.870 0.235 0.000 1.033 386 L CA -0.616 54.346 54.840 0.204 0.000 0.807 386 L CB 1.653 43.810 42.059 0.164 0.000 1.209 386 L HN 0.642 nan 8.230 nan 0.000 0.423 387 T N 0.213 114.867 114.554 0.166 0.000 2.916 387 T HA 0.647 4.995 4.350 -0.003 0.000 0.292 387 T C -0.833 173.943 174.700 0.127 0.000 1.055 387 T CA -0.860 61.330 62.100 0.150 0.000 1.009 387 T CB 2.681 71.600 68.868 0.085 0.000 1.118 387 T HN 0.595 nan 8.240 nan 0.000 0.497 388 Q N -0.012 119.861 119.800 0.122 0.000 2.353 388 Q HA 0.621 4.959 4.340 -0.003 0.000 0.275 388 Q C -1.931 174.117 176.000 0.081 0.000 1.029 388 Q CA -0.972 54.889 55.803 0.097 0.000 0.848 388 Q CB 2.146 30.951 28.738 0.112 0.000 1.390 388 Q HN 1.142 nan 8.270 nan 0.000 0.401 389 A N 3.824 126.683 122.820 0.065 0.000 2.305 389 A HA 0.786 5.105 4.320 -0.003 0.000 0.322 389 A C -1.238 176.395 177.584 0.082 0.000 1.187 389 A CA -0.440 51.634 52.037 0.062 0.000 0.825 389 A CB 0.540 19.564 19.000 0.041 0.000 1.164 389 A HN 0.660 nan 8.150 nan 0.000 0.498 390 L N 1.624 122.912 121.223 0.109 0.000 2.354 390 L HA 0.399 4.738 4.340 -0.003 0.000 0.264 390 L C -0.256 176.709 176.870 0.159 0.000 1.008 390 L CA -0.610 54.332 54.840 0.171 0.000 0.819 390 L CB 2.308 44.521 42.059 0.256 0.000 1.339 390 L HN 0.769 nan 8.230 nan 0.000 0.420 391 N N 0.445 119.241 118.700 0.159 0.000 2.420 391 N HA 0.320 5.058 4.740 -0.003 0.000 0.249 391 N C -0.299 175.159 175.510 -0.087 0.000 1.033 391 N CA -0.347 52.727 53.050 0.040 0.000 0.944 391 N CB 1.109 39.602 38.487 0.009 0.000 1.113 391 N HN 0.673 nan 8.380 nan 0.000 0.502 392 T N -1.216 113.261 114.554 -0.129 0.000 2.810 392 T HA 0.157 4.505 4.350 -0.003 0.000 0.277 392 T C 1.217 175.724 174.700 -0.323 0.000 0.973 392 T CA -0.625 61.282 62.100 -0.322 0.000 0.949 392 T CB 1.215 70.001 68.868 -0.136 0.000 1.075 392 T HN 0.310 nan 8.240 nan 0.000 0.537 393 K N -0.174 120.018 120.400 -0.348 0.000 2.280 393 K HA -0.127 4.192 4.320 -0.003 0.000 0.202 393 K C 0.945 177.463 176.600 -0.137 0.000 1.047 393 K CA 1.234 57.385 56.287 -0.227 0.000 0.942 393 K CB -0.282 32.111 32.500 -0.179 0.000 0.739 393 K HN 0.544 nan 8.250 nan 0.000 0.457 394 D N -0.283 120.048 120.400 -0.114 0.000 2.363 394 D HA -0.019 4.619 4.640 -0.003 0.000 0.220 394 D C 0.900 177.161 176.300 -0.066 0.000 0.994 394 D CA 1.051 55.007 54.000 -0.074 0.000 0.890 394 D CB 0.311 41.078 40.800 -0.056 0.000 0.906 394 D HN 0.482 nan 8.370 nan 0.000 0.530 395 G N 0.432 109.184 108.800 -0.080 0.000 2.149 395 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.235 395 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.235 395 G C 0.279 175.152 174.900 -0.045 0.000 1.018 395 G CA 0.304 45.366 45.100 -0.062 0.000 0.728 395 G HN 0.644 nan 8.290 nan 0.000 0.508 396 A N -1.369 121.425 122.820 -0.043 0.000 2.437 396 A HA 0.925 5.243 4.320 -0.003 0.000 0.292 396 A C -0.189 177.389 177.584 -0.010 0.000 1.173 396 A CA -0.286 51.737 52.037 -0.023 0.000 0.785 396 A CB 1.876 20.865 19.000 -0.019 0.000 1.351 396 A HN 1.176 nan 8.150 nan 0.000 0.431 397 V N 1.437 121.353 119.914 0.003 0.000 2.407 397 V HA 0.466 4.584 4.120 -0.003 0.000 0.278 397 V C 0.070 176.184 176.094 0.033 0.000 1.037 397 V CA -0.059 62.255 62.300 0.022 0.000 0.900 397 V CB 1.132 32.966 31.823 0.018 0.000 0.983 397 V HN 0.869 nan 8.190 nan 0.000 0.459 398 M N 5.768 125.404 119.600 0.060 0.000 2.294 398 M HA 0.642 5.120 4.480 -0.003 0.000 0.335 398 M C -1.460 174.880 176.300 0.065 0.000 1.079 398 M CA -0.435 54.903 55.300 0.063 0.000 0.982 398 M CB 1.787 34.443 32.600 0.093 0.000 1.651 398 M HN 0.428 nan 8.290 nan 0.000 0.437 399 V N 5.951 125.891 119.914 0.044 0.000 2.547 399 V HA 0.515 4.633 4.120 -0.003 0.000 0.299 399 V C -0.266 175.847 176.094 0.032 0.000 1.040 399 V CA -0.520 61.805 62.300 0.041 0.000 0.913 399 V CB 1.888 33.726 31.823 0.024 0.000 0.992 399 V HN 0.943 nan 8.190 nan 0.000 0.449 400 M N 2.770 122.396 119.600 0.042 0.000 2.383 400 M HA 0.498 4.976 4.480 -0.003 0.000 0.325 400 M C -0.504 175.779 176.300 -0.028 0.000 1.092 400 M CA -0.076 55.214 55.300 -0.016 0.000 0.961 400 M CB 2.271 34.879 32.600 0.013 0.000 1.672 400 M HN 0.603 nan 8.290 nan 0.000 0.438 401 S N 1.815 117.418 115.700 -0.161 0.000 2.500 401 S HA 0.623 5.091 4.470 -0.003 0.000 0.301 401 S C -1.700 172.739 174.600 -0.269 0.000 1.092 401 S CA -0.492 57.659 58.200 -0.081 0.000 1.030 401 S CB 0.930 64.121 63.200 -0.015 0.000 1.031 401 S HN 0.467 nan 8.310 nan 0.000 0.483 402 Y N 0.923 121.261 120.300 0.062 0.000 2.447 402 Y HA 0.496 5.044 4.550 -0.003 0.000 0.325 402 Y C 0.980 176.927 175.900 0.079 0.000 0.976 402 Y CA -0.752 57.390 58.100 0.070 0.000 1.280 402 Y CB 1.461 39.961 38.460 0.066 0.000 1.104 402 Y HN 0.835 nan 8.280 nan 0.000 0.486 403 G N 1.443 110.333 108.800 0.150 0.000 3.863 403 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.290 403 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.290 403 G C 0.390 175.356 174.900 0.111 0.000 1.018 403 G CA -0.340 44.837 45.100 0.129 0.000 0.824 403 G HN 0.568 nan 8.290 nan 0.000 0.507 404 N N -0.662 118.114 118.700 0.126 0.000 2.214 404 N HA 0.193 4.931 4.740 -0.003 0.000 0.214 404 N C -0.145 175.426 175.510 0.103 0.000 1.132 404 N CA -0.327 52.786 53.050 0.105 0.000 0.856 404 N CB 0.856 39.404 38.487 0.101 0.000 1.020 404 N HN -0.006 nan 8.380 nan 0.000 0.509 405 S N -0.723 115.042 115.700 0.109 0.000 2.535 405 S HA 0.286 4.754 4.470 -0.003 0.000 0.272 405 S C -0.509 174.137 174.600 0.076 0.000 1.149 405 S CA -0.564 57.690 58.200 0.090 0.000 0.888 405 S CB 1.155 64.417 63.200 0.104 0.000 1.110 405 S HN 0.190 nan 8.310 nan 0.000 0.463 406 E N 1.217 121.449 120.200 0.053 0.000 2.472 406 E HA 0.120 4.468 4.350 -0.003 0.000 0.196 406 E C -0.074 176.543 176.600 0.027 0.000 1.033 406 E CA 0.096 56.517 56.400 0.034 0.000 0.886 406 E CB 0.375 30.086 29.700 0.018 0.000 0.944 406 E HN 0.505 nan 8.360 nan 0.000 0.492 407 E N 1.191 121.412 120.200 0.035 0.000 2.620 407 E HA -0.057 4.291 4.350 -0.003 0.000 0.255 407 E C 0.970 177.589 176.600 0.032 0.000 1.346 407 E CA 0.140 56.556 56.400 0.027 0.000 1.013 407 E CB 0.462 30.178 29.700 0.028 0.000 1.131 407 E HN 0.034 nan 8.360 nan 0.000 0.608 408 D N -0.432 119.981 120.400 0.022 0.000 2.104 408 D HA -0.142 4.496 4.640 -0.003 0.000 0.194 408 D C 0.364 176.686 176.300 0.037 0.000 0.994 408 D CA 1.091 55.103 54.000 0.020 0.000 0.830 408 D CB -0.482 40.322 40.800 0.007 0.000 0.959 408 D HN 0.209 nan 8.370 nan 0.000 0.452 409 S N -0.083 115.651 115.700 0.057 0.000 2.509 409 S HA 0.308 4.776 4.470 -0.003 0.000 0.297 409 S C -0.035 174.678 174.600 0.189 0.000 1.118 409 S CA -0.991 57.278 58.200 0.115 0.000 1.074 409 S CB 2.297 65.553 63.200 0.094 0.000 1.038 409 S HN -0.020 nan 8.310 nan 0.000 0.498 410 Q N 2.286 122.238 119.800 0.254 0.000 2.327 410 Q HA 0.355 4.693 4.340 -0.003 0.000 0.254 410 Q C 0.070 176.317 176.000 0.412 0.000 0.952 410 Q CA 0.162 56.140 55.803 0.291 0.000 0.884 410 Q CB 0.708 29.638 28.738 0.319 0.000 1.224 410 Q HN 0.770 nan 8.270 nan 0.000 0.422 411 E N 1.149 121.509 120.200 0.267 0.000 2.292 411 E HA 0.217 4.566 4.350 -0.003 0.000 0.258 411 E C -0.328 176.243 176.600 -0.047 0.000 1.115 411 E CA -0.771 55.741 56.400 0.186 0.000 0.929 411 E CB 0.683 30.447 29.700 0.106 0.000 1.161 411 E HN 0.369 nan 8.360 nan 0.000 0.453 412 N N 0.488 119.061 118.700 -0.212 0.000 2.399 412 N HA 0.161 4.899 4.740 -0.003 0.000 0.250 412 N C -0.375 175.072 175.510 -0.105 0.000 1.272 412 N CA 0.077 52.900 53.050 -0.379 0.000 0.928 412 N CB 0.697 38.898 38.487 -0.477 0.000 1.158 412 N HN 0.505 nan 8.380 nan 0.000 0.463 413 T N -4.636 109.913 114.554 -0.009 0.000 2.887 413 T HA 0.634 4.982 4.350 -0.003 0.000 0.292 413 T C 0.740 175.549 174.700 0.182 0.000 1.087 413 T CA -0.932 61.217 62.100 0.082 0.000 1.009 413 T CB 1.516 70.439 68.868 0.091 0.000 1.203 413 T HN 0.337 nan 8.240 nan 0.000 0.518 414 G N 0.137 109.055 108.800 0.197 0.000 3.337 414 G HA2 0.337 4.296 3.960 -0.003 0.000 0.246 414 G HA3 0.337 4.296 3.960 -0.003 0.000 0.246 414 G C 0.394 175.431 174.900 0.229 0.000 1.131 414 G CA -0.393 44.874 45.100 0.278 0.000 0.773 414 G HN 0.713 nan 8.290 nan 0.000 0.544 415 S N 0.789 116.617 115.700 0.215 0.000 2.563 415 S HA 0.174 4.642 4.470 -0.003 0.000 0.284 415 S C 0.877 175.615 174.600 0.230 0.000 1.331 415 S CA -0.383 57.916 58.200 0.166 0.000 1.047 415 S CB 0.542 63.831 63.200 0.149 0.000 0.859 415 S HN 0.680 nan 8.310 nan 0.000 0.514 416 Q N 1.648 121.526 119.800 0.132 0.000 2.492 416 Q HA 0.482 4.820 4.340 -0.003 0.000 0.238 416 Q C -0.608 175.551 176.000 0.264 0.000 1.045 416 Q CA -0.433 55.472 55.803 0.169 0.000 0.934 416 Q CB 0.113 28.925 28.738 0.123 0.000 1.276 416 Q HN 0.456 nan 8.270 nan 0.000 0.521 417 L N -3.086 118.331 121.223 0.322 0.000 2.720 417 L HA 0.557 4.896 4.340 -0.003 0.000 0.261 417 L C -0.542 176.398 176.870 0.117 0.000 1.046 417 L CA -1.340 53.629 54.840 0.216 0.000 0.886 417 L CB 1.402 43.594 42.059 0.222 0.000 1.493 417 L HN 0.755 nan 8.230 nan 0.000 0.407 418 R N 0.820 121.339 120.500 0.033 0.000 2.638 418 R HA 0.526 4.864 4.340 -0.003 0.000 0.268 418 R C -0.961 175.232 176.300 -0.179 0.000 1.006 418 R CA 0.233 56.307 56.100 -0.042 0.000 1.088 418 R CB 0.295 30.577 30.300 -0.029 0.000 0.950 418 R HN 0.849 nan 8.270 nan 0.000 0.419 419 I N 2.649 123.093 120.570 -0.210 0.000 2.569 419 I HA 0.594 4.762 4.170 -0.003 0.000 0.290 419 I C -1.615 174.406 176.117 -0.159 0.000 1.088 419 I CA -0.442 60.663 61.300 -0.324 0.000 1.047 419 I CB 2.021 39.688 38.000 -0.554 0.000 1.237 419 I HN 0.821 nan 8.210 nan 0.000 0.421 420 A N 5.478 128.219 122.820 -0.131 0.000 2.498 420 A HA 1.016 5.335 4.320 -0.003 0.000 0.298 420 A C -1.392 176.167 177.584 -0.041 0.000 1.075 420 A CA -0.129 51.874 52.037 -0.058 0.000 0.714 420 A CB 1.837 20.816 19.000 -0.035 0.000 1.299 420 A HN 1.187 nan 8.150 nan 0.000 0.407 421 A N -0.029 122.795 122.820 0.007 0.000 2.593 421 A HA 0.843 5.161 4.320 -0.003 0.000 0.290 421 A C -1.729 175.919 177.584 0.107 0.000 1.126 421 A CA -0.424 51.634 52.037 0.035 0.000 0.695 421 A CB 1.250 20.256 19.000 0.009 0.000 1.290 421 A HN 2.079 nan 8.150 nan 0.000 0.414 422 Y N -0.165 120.123 120.300 -0.020 0.000 2.482 422 Y HA 0.590 5.139 4.550 -0.003 0.000 0.334 422 Y C 0.061 175.952 175.900 -0.015 0.000 1.091 422 Y CA 0.518 58.609 58.100 -0.014 0.000 1.027 422 Y CB 1.559 40.012 38.460 -0.012 0.000 1.306 422 Y HN 2.394 nan 8.280 nan 0.000 0.446 423 G N 4.518 112.819 108.800 -0.832 0.000 2.384 423 G HA2 0.004 3.962 3.960 -0.003 0.000 0.668 423 G HA3 0.004 3.962 3.960 -0.003 0.000 0.668 423 G C -3.266 171.448 174.900 -0.310 0.000 1.280 423 G CA -0.843 43.897 45.100 -0.600 0.000 0.992 423 G HN 0.539 nan 8.290 nan 0.000 0.512 424 P HA 0.195 nan 4.420 nan 0.000 0.266 424 P C 0.279 177.515 177.300 -0.107 0.000 1.195 424 P CA 0.995 63.974 63.100 -0.202 0.000 0.768 424 P CB 0.134 31.760 31.700 -0.123 0.000 0.838 425 H N 0.423 119.450 119.070 -0.072 0.000 3.415 425 H HA -0.191 4.364 4.556 -0.003 0.000 0.213 425 H C 1.298 176.605 175.328 -0.037 0.000 1.091 425 H CA 1.073 57.095 56.048 -0.043 0.000 1.182 425 H CB -2.017 27.727 29.762 -0.030 0.000 1.160 425 H HN 0.602 nan 8.280 nan 0.000 0.319 426 A N 0.858 123.672 122.820 -0.010 0.000 2.121 426 A HA 0.200 4.518 4.320 -0.003 0.000 0.218 426 A C 2.524 180.113 177.584 0.007 0.000 1.154 426 A CA 1.616 53.650 52.037 -0.005 0.000 0.679 426 A CB -0.462 18.512 19.000 -0.043 0.000 0.795 426 A HN 0.563 nan 8.150 nan 0.000 0.458 427 A N 0.634 123.452 122.820 -0.003 0.000 2.076 427 A HA -0.183 4.136 4.320 -0.003 0.000 0.220 427 A C 1.643 179.250 177.584 0.038 0.000 1.160 427 A CA 1.487 53.529 52.037 0.009 0.000 0.653 427 A CB -0.563 18.436 19.000 -0.003 0.000 0.801 427 A HN 0.565 nan 8.150 nan 0.000 0.455 428 N N 0.113 118.850 118.700 0.061 0.000 2.609 428 N HA -0.077 4.661 4.740 -0.003 0.000 0.190 428 N C 1.357 176.913 175.510 0.076 0.000 1.157 428 N CA 1.408 54.505 53.050 0.078 0.000 0.918 428 N CB 0.119 38.667 38.487 0.102 0.000 0.978 428 N HN 0.603 nan 8.380 nan 0.000 0.448 429 V N -2.892 117.055 119.914 0.054 0.000 3.621 429 V HA 0.227 4.345 4.120 -0.003 0.000 0.285 429 V C 0.744 176.862 176.094 0.040 0.000 1.346 429 V CA -0.165 62.163 62.300 0.046 0.000 1.104 429 V CB -0.193 31.633 31.823 0.005 0.000 0.913 429 V HN -0.235 nan 8.190 nan 0.000 0.432 430 V N 2.601 122.540 119.914 0.041 0.000 2.686 430 V HA 0.739 4.858 4.120 -0.003 0.000 0.295 430 V C 1.309 177.432 176.094 0.049 0.000 1.055 430 V CA 0.865 63.188 62.300 0.038 0.000 1.050 430 V CB -0.081 31.760 31.823 0.030 0.000 0.984 430 V HN 1.037 nan 8.190 nan 0.000 0.482 431 G N 3.330 112.159 108.800 0.048 0.000 2.593 431 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.237 431 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.237 431 G C -0.838 174.106 174.900 0.074 0.000 1.312 431 G CA 0.029 45.162 45.100 0.055 0.000 0.896 431 G HN 1.117 nan 8.290 nan 0.000 0.574 432 L N 1.643 122.913 121.223 0.078 0.000 2.276 432 L HA 0.758 5.097 4.340 -0.003 0.000 0.286 432 L C 1.040 177.980 176.870 0.116 0.000 1.061 432 L CA 1.020 55.921 54.840 0.101 0.000 0.807 432 L CB 1.293 43.403 42.059 0.086 0.000 1.177 432 L HN 1.508 nan 8.230 nan 0.000 0.429 433 T N 0.187 114.837 114.554 0.161 0.000 2.804 433 T HA 0.587 4.935 4.350 -0.003 0.000 0.290 433 T C -0.994 173.812 174.700 0.176 0.000 1.099 433 T CA -0.839 61.362 62.100 0.169 0.000 1.011 433 T CB 1.450 70.434 68.868 0.193 0.000 1.291 433 T HN 0.561 nan 8.240 nan 0.000 0.523 434 D N -1.144 119.337 120.400 0.135 0.000 2.269 434 D HA 0.314 4.952 4.640 -0.003 0.000 0.244 434 D C 1.180 177.476 176.300 -0.006 0.000 0.992 434 D CA -0.659 53.357 54.000 0.026 0.000 0.894 434 D CB 2.176 42.982 40.800 0.010 0.000 1.248 434 D HN 0.680 nan 8.370 nan 0.000 0.468 435 Q N 0.432 120.065 119.800 -0.279 0.000 2.181 435 Q HA -0.183 4.156 4.340 -0.003 0.000 0.205 435 Q C 1.463 177.515 176.000 0.087 0.000 0.980 435 Q CA 2.207 57.845 55.803 -0.275 0.000 0.862 435 Q CB -0.038 28.462 28.738 -0.396 0.000 0.905 435 Q HN 0.734 nan 8.270 nan 0.000 0.429 436 T N -2.037 112.548 114.554 0.051 0.000 2.915 436 T HA -0.113 4.235 4.350 -0.003 0.000 0.269 436 T C 1.233 176.142 174.700 0.348 0.000 1.071 436 T CA 1.137 63.336 62.100 0.166 0.000 1.132 436 T CB -0.210 68.719 68.868 0.103 0.000 0.878 436 T HN 0.254 nan 8.240 nan 0.000 0.479 437 D N 1.016 121.585 120.400 0.283 0.000 2.218 437 D HA -0.036 4.602 4.640 -0.003 0.000 0.204 437 D C 1.948 178.451 176.300 0.337 0.000 0.976 437 D CA 0.587 54.784 54.000 0.328 0.000 0.853 437 D CB -0.158 40.774 40.800 0.219 0.000 0.939 437 D HN 0.276 nan 8.370 nan 0.000 0.481 438 L N 0.514 121.933 121.223 0.327 0.000 2.079 438 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 438 L C 2.032 179.056 176.870 0.256 0.000 1.081 438 L CA 1.321 56.337 54.840 0.293 0.000 0.752 438 L CB -0.892 41.379 42.059 0.354 0.000 0.896 438 L HN -0.052 nan 8.230 nan 0.000 0.433 439 F N -0.887 119.143 119.950 0.133 0.000 2.075 439 F HA -0.292 4.233 4.527 -0.003 0.000 0.297 439 F C 2.124 177.817 175.800 -0.177 0.000 1.113 439 F CA 1.785 59.757 58.000 -0.047 0.000 1.218 439 F CB -0.582 38.297 39.000 -0.200 0.000 0.984 439 F HN 0.142 nan 8.300 nan 0.000 0.472 440 Y N 0.509 120.916 120.300 0.179 0.000 2.224 440 Y HA -0.206 4.342 4.550 -0.003 0.000 0.289 440 Y C 2.703 178.560 175.900 -0.071 0.000 1.146 440 Y CA 1.888 60.003 58.100 0.026 0.000 1.182 440 Y CB -1.365 37.178 38.460 0.139 0.000 0.983 440 Y HN 0.026 nan 8.280 nan 0.000 0.524 441 T N 0.173 114.790 114.554 0.105 0.000 2.684 441 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 441 T C 1.932 176.593 174.700 -0.066 0.000 1.036 441 T CA 1.808 63.930 62.100 0.036 0.000 1.148 441 T CB -0.350 68.569 68.868 0.084 0.000 0.863 441 T HN 0.298 nan 8.240 nan 0.000 0.436 442 M N 0.531 120.078 119.600 -0.089 0.000 2.132 442 M HA -0.043 4.435 4.480 -0.003 0.000 0.263 442 M C 2.453 178.620 176.300 -0.220 0.000 1.065 442 M CA 1.432 56.665 55.300 -0.111 0.000 1.122 442 M CB -0.369 32.199 32.600 -0.053 0.000 1.365 442 M HN 0.118 nan 8.290 nan 0.000 0.411 443 K N 0.763 120.930 120.400 -0.387 0.000 2.057 443 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 443 K C 1.965 178.424 176.600 -0.234 0.000 1.049 443 K CA 1.535 57.580 56.287 -0.403 0.000 0.931 443 K CB -0.059 32.060 32.500 -0.635 0.000 0.714 443 K HN 0.264 nan 8.250 nan 0.000 0.440 444 A N 0.815 123.518 122.820 -0.196 0.000 1.929 444 A HA -0.002 4.317 4.320 -0.003 0.000 0.216 444 A C 2.279 179.679 177.584 -0.307 0.000 1.176 444 A CA 1.535 53.460 52.037 -0.185 0.000 0.628 444 A CB -0.655 18.262 19.000 -0.139 0.000 0.816 444 A HN 0.461 nan 8.150 nan 0.000 0.444 445 A N -0.812 121.785 122.820 -0.371 0.000 1.933 445 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 445 A C 1.866 179.339 177.584 -0.186 0.000 1.175 445 A CA 1.608 53.368 52.037 -0.461 0.000 0.628 445 A CB -0.390 18.476 19.000 -0.224 0.000 0.814 445 A HN 0.393 nan 8.150 nan 0.000 0.444 446 L N -1.071 120.071 121.223 -0.134 0.000 2.492 446 L HA 0.202 4.540 4.340 -0.003 0.000 0.223 446 L C 1.736 178.563 176.870 -0.072 0.000 1.132 446 L CA 1.158 55.952 54.840 -0.076 0.000 0.850 446 L CB -0.997 41.023 42.059 -0.066 0.000 0.966 446 L HN 0.691 nan 8.230 nan 0.000 0.454 447 G N -0.530 108.211 108.800 -0.099 0.000 2.176 447 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.252 447 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.252 447 G C 0.242 175.108 174.900 -0.056 0.000 1.024 447 G CA 0.246 45.306 45.100 -0.068 0.000 0.755 447 G HN 0.187 nan 8.290 nan 0.000 0.507 448 L N -0.140 121.035 121.223 -0.079 0.000 2.472 448 L HA 0.490 4.828 4.340 -0.003 0.000 0.260 448 L C 1.246 178.087 176.870 -0.048 0.000 1.209 448 L CA 0.150 54.949 54.840 -0.068 0.000 0.817 448 L CB 0.406 42.399 42.059 -0.110 0.000 1.106 448 L HN 0.291 nan 8.230 nan 0.000 0.479 449 K N 0.000 120.386 120.400 -0.023 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.289 56.287 0.003 0.000 0.838 449 K CB 0.000 32.506 32.500 0.011 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543