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 4eca_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GXIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGVD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.028 0.000 1.165 1 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2 P HA 0.244 nan 4.420 nan 0.000 0.278 2 P C -1.258 176.005 177.300 -0.062 0.000 1.238 2 P CA -0.440 62.630 63.100 -0.050 0.000 0.794 2 P CB 0.460 32.127 31.700 -0.054 0.000 0.955 3 N N 2.713 121.367 118.700 -0.076 0.000 2.439 3 N HA 0.207 4.948 4.740 0.000 0.000 0.243 3 N C -0.671 174.756 175.510 -0.139 0.000 1.088 3 N CA 0.051 53.045 53.050 -0.094 0.000 0.940 3 N CB -0.082 38.350 38.487 -0.093 0.000 1.180 3 N HN 0.219 nan 8.380 nan 0.000 0.505 4 I N 1.508 122.001 120.570 -0.128 0.000 2.378 4 I HA 0.248 4.418 4.170 0.000 0.000 0.291 4 I C 0.480 176.501 176.117 -0.161 0.000 0.992 4 I CA -0.449 60.755 61.300 -0.159 0.000 1.154 4 I CB 1.245 39.181 38.000 -0.108 0.000 1.315 4 I HN 0.198 nan 8.210 nan 0.000 0.448 5 T N 7.339 121.741 114.554 -0.253 0.000 2.744 5 T HA 0.527 4.878 4.350 0.000 0.000 0.291 5 T C 0.388 175.073 174.700 -0.024 0.000 0.957 5 T CA -0.226 61.775 62.100 -0.166 0.000 1.002 5 T CB 0.615 69.314 68.868 -0.281 0.000 0.919 5 T HN 0.246 nan 8.240 nan 0.000 0.468 6 I N 5.058 125.637 120.570 0.016 0.000 2.297 6 I HA 0.302 4.473 4.170 0.000 0.000 0.291 6 I C -0.262 175.905 176.117 0.082 0.000 1.033 6 I CA -0.519 60.812 61.300 0.053 0.000 1.253 6 I CB 0.740 38.759 38.000 0.032 0.000 1.396 6 I HN 0.352 nan 8.210 nan 0.000 0.476 7 L N 6.627 127.922 121.223 0.119 0.000 2.282 7 L HA 0.640 4.980 4.340 0.000 0.000 0.288 7 L C 0.287 177.214 176.870 0.096 0.000 1.033 7 L CA -0.498 54.411 54.840 0.116 0.000 0.807 7 L CB 1.503 43.649 42.059 0.145 0.000 1.209 7 L HN 0.597 nan 8.230 nan 0.000 0.423 8 A N 1.408 124.275 122.820 0.078 0.000 2.305 8 A HA 0.625 4.946 4.320 0.000 0.000 0.322 8 A C 0.628 178.252 177.584 0.067 0.000 1.187 8 A CA -0.215 51.863 52.037 0.069 0.000 0.825 8 A CB 0.941 19.971 19.000 0.052 0.000 1.164 8 A HN 0.828 nan 8.150 nan 0.000 0.498 9 T N -1.308 113.285 114.554 0.065 0.000 3.004 9 T HA 0.532 4.883 4.350 0.000 0.000 0.266 9 T C 1.051 175.741 174.700 -0.016 0.000 0.986 9 T CA 1.085 63.206 62.100 0.034 0.000 0.902 9 T CB -0.067 68.840 68.868 0.065 0.000 1.118 9 T HN 2.465 nan 8.240 nan 0.000 0.522 10 G N 0.864 109.665 108.800 0.002 0.000 2.659 10 G HA2 0.382 4.342 3.960 0.000 0.000 0.214 10 G HA3 0.382 4.342 3.960 0.000 0.000 0.214 10 G C 0.420 175.322 174.900 0.003 0.000 1.191 10 G CA 0.111 45.209 45.100 -0.003 0.000 1.141 10 G HN 1.880 nan 8.290 nan 0.000 0.581 14 A N 1.188 124.024 122.820 0.027 0.000 2.793 14 A HA 0.861 5.181 4.320 0.000 0.000 0.301 14 A C 0.532 178.140 177.584 0.041 0.000 1.172 14 A CA 0.238 52.293 52.037 0.030 0.000 0.973 14 A CB -0.670 18.350 19.000 0.033 0.000 1.164 14 A HN 0.385 nan 8.150 nan 0.000 0.542 15 G N -0.817 108.006 108.800 0.038 0.000 2.452 15 G HA2 0.577 4.537 3.960 0.000 0.000 0.324 15 G HA3 0.577 4.537 3.960 0.000 0.000 0.324 15 G C -0.113 174.820 174.900 0.055 0.000 1.214 15 G CA -0.085 45.068 45.100 0.088 0.000 0.947 15 G HN 0.655 nan 8.290 nan 0.000 0.478 16 G N -1.053 107.803 108.800 0.093 0.000 2.537 16 G HA2 0.823 4.783 3.960 0.000 0.000 0.308 16 G HA3 0.823 4.783 3.960 0.000 0.000 0.308 16 G C -0.480 174.493 174.900 0.122 0.000 1.237 16 G CA -0.380 44.761 45.100 0.069 0.000 0.968 16 G HN 1.097 nan 8.290 nan 0.000 0.481 17 G N -0.963 107.894 108.800 0.096 0.000 2.659 17 G HA2 0.456 4.416 3.960 0.000 0.000 0.296 17 G HA3 0.456 4.416 3.960 0.000 0.000 0.296 17 G C -0.117 174.823 174.900 0.067 0.000 1.369 17 G CA -0.393 44.777 45.100 0.117 0.000 0.937 17 G HN 0.326 nan 8.290 nan 0.000 0.485 18 D N -0.425 120.008 120.400 0.056 0.000 2.315 18 D HA -0.038 4.602 4.640 0.000 0.000 0.211 18 D C 0.992 177.310 176.300 0.030 0.000 0.977 18 D CA 1.582 55.604 54.000 0.036 0.000 0.894 18 D CB 0.501 41.318 40.800 0.028 0.000 0.910 18 D HN 0.255 nan 8.370 nan 0.000 0.490 19 S N -1.960 113.761 115.700 0.035 0.000 2.564 19 S HA 0.577 5.047 4.470 0.000 0.000 0.274 19 S C -0.157 174.458 174.600 0.025 0.000 1.124 19 S CA -0.357 57.859 58.200 0.026 0.000 0.869 19 S CB 1.958 65.173 63.200 0.025 0.000 1.105 19 S HN -0.059 nan 8.310 nan 0.000 0.472 20 A N 1.559 124.388 122.820 0.016 0.000 2.307 20 A HA 0.319 4.640 4.320 0.000 0.000 0.218 20 A C 0.985 178.576 177.584 0.011 0.000 1.228 20 A CA 0.807 52.850 52.037 0.010 0.000 0.857 20 A CB -0.609 18.393 19.000 0.005 0.000 0.897 20 A HN 1.040 nan 8.150 nan 0.000 0.495 21 T N -3.501 111.063 114.554 0.017 0.000 3.403 21 T HA 0.360 4.710 4.350 0.000 0.000 0.308 21 T C -0.231 174.483 174.700 0.024 0.000 0.952 21 T CA -0.317 61.793 62.100 0.017 0.000 0.970 21 T CB -0.247 68.629 68.868 0.012 0.000 1.189 21 T HN 0.223 nan 8.240 nan 0.000 0.528 22 K N 1.812 122.231 120.400 0.033 0.000 2.376 22 K HA 0.541 4.861 4.320 0.000 0.000 0.257 22 K C 1.231 177.870 176.600 0.065 0.000 0.939 22 K CA -0.257 56.055 56.287 0.042 0.000 0.809 22 K CB 1.534 34.057 32.500 0.038 0.000 1.121 22 K HN 0.022 nan 8.250 nan 0.000 0.425 23 S N 2.107 117.851 115.700 0.073 0.000 2.474 23 S HA -0.080 4.390 4.470 0.000 0.000 0.235 23 S C 0.259 174.978 174.600 0.198 0.000 0.997 23 S CA 0.353 58.622 58.200 0.116 0.000 0.949 23 S CB -0.585 62.670 63.200 0.091 0.000 0.766 23 S HN 0.654 nan 8.310 nan 0.000 0.517 24 N N 1.975 120.756 118.700 0.134 0.000 2.492 24 N HA 0.478 5.218 4.740 0.000 0.000 0.260 24 N C -0.510 175.139 175.510 0.231 0.000 1.215 24 N CA 0.080 53.197 53.050 0.112 0.000 0.923 24 N CB 0.183 38.698 38.487 0.047 0.000 1.092 24 N HN 0.672 nan 8.380 nan 0.000 0.448 25 Y N -2.849 117.455 120.300 0.007 0.000 2.774 25 Y HA 0.555 5.105 4.550 0.000 0.000 0.346 25 Y C -1.711 174.193 175.900 0.006 0.000 1.222 25 Y CA -1.194 56.912 58.100 0.009 0.000 1.088 25 Y CB 0.669 39.138 38.460 0.014 0.000 1.354 25 Y HN 0.357 nan 8.280 nan 0.000 0.455 26 T N 2.468 117.139 114.554 0.194 0.000 2.886 26 T HA 0.580 4.930 4.350 0.000 0.000 0.292 26 T C -0.461 174.356 174.700 0.195 0.000 1.012 26 T CA -0.503 61.644 62.100 0.079 0.000 0.982 26 T CB 1.536 70.420 68.868 0.027 0.000 1.018 26 T HN 1.202 nan 8.240 nan 0.000 0.451 27 V N 0.068 120.069 119.914 0.145 0.000 3.083 27 V HA 0.822 4.942 4.120 0.000 0.000 0.306 27 V C 1.070 177.205 176.094 0.069 0.000 1.077 27 V CA 0.275 62.658 62.300 0.138 0.000 1.073 27 V CB 0.277 32.166 31.823 0.110 0.000 1.081 27 V HN 1.435 nan 8.190 nan 0.000 0.474 28 G N 2.047 110.879 108.800 0.054 0.000 2.246 28 G HA2 -0.248 3.713 3.960 0.000 0.000 0.273 28 G HA3 -0.248 3.713 3.960 0.000 0.000 0.273 28 G C 0.332 175.251 174.900 0.032 0.000 1.055 28 G CA 0.684 45.803 45.100 0.032 0.000 0.851 28 G HN 0.955 nan 8.290 nan 0.000 0.500 29 K N -1.166 119.259 120.400 0.041 0.000 2.358 29 K HA 0.420 4.740 4.320 0.000 0.000 0.200 29 K C 0.447 177.064 176.600 0.029 0.000 1.030 29 K CA 0.292 56.600 56.287 0.035 0.000 1.097 29 K CB 1.049 33.575 32.500 0.044 0.000 0.862 29 K HN 0.321 nan 8.250 nan 0.000 0.534 30 V N -0.395 119.536 119.914 0.028 0.000 3.078 30 V HA 0.556 4.676 4.120 0.000 0.000 0.311 30 V C 0.113 176.221 176.094 0.024 0.000 1.138 30 V CA -1.265 61.050 62.300 0.025 0.000 1.007 30 V CB 1.893 33.730 31.823 0.025 0.000 1.045 30 V HN 0.157 nan 8.190 nan 0.000 0.432 31 G N -0.290 108.524 108.800 0.022 0.000 2.489 31 G HA2 0.500 4.461 3.960 0.000 0.000 0.327 31 G HA3 0.500 4.461 3.960 0.000 0.000 0.327 31 G C 0.718 175.633 174.900 0.025 0.000 1.189 31 G CA 0.073 45.186 45.100 0.023 0.000 0.962 31 G HN 0.704 nan 8.290 nan 0.000 0.486 32 V N 0.691 120.621 119.914 0.027 0.000 2.278 32 V HA -0.244 3.876 4.120 0.000 0.000 0.251 32 V C 2.755 178.865 176.094 0.027 0.000 1.062 32 V CA 3.322 65.640 62.300 0.030 0.000 1.038 32 V CB -0.549 31.294 31.823 0.033 0.000 0.646 32 V HN 0.861 nan 8.190 nan 0.000 0.447 33 E N 0.729 120.942 120.200 0.023 0.000 2.049 33 E HA -0.277 4.073 4.350 0.000 0.000 0.198 33 E C 1.858 178.471 176.600 0.022 0.000 1.007 33 E CA 2.401 58.813 56.400 0.020 0.000 0.809 33 E CB -0.959 28.752 29.700 0.017 0.000 0.749 33 E HN 0.809 nan 8.360 nan 0.000 0.450 34 N N 0.108 118.820 118.700 0.021 0.000 2.120 34 N HA -0.072 4.668 4.740 0.000 0.000 0.188 34 N C 1.767 177.292 175.510 0.025 0.000 1.024 34 N CA 0.749 53.811 53.050 0.021 0.000 0.852 34 N CB -0.129 38.370 38.487 0.020 0.000 1.003 34 N HN 0.029 nan 8.380 nan 0.000 0.424 35 L N 0.667 121.907 121.223 0.028 0.000 1.989 35 L HA -0.208 4.132 4.340 0.000 0.000 0.211 35 L C 2.101 178.993 176.870 0.038 0.000 1.071 35 L CA 1.258 56.117 54.840 0.033 0.000 0.749 35 L CB -0.428 41.652 42.059 0.034 0.000 0.890 35 L HN 0.108 nan 8.230 nan 0.000 0.431 36 V N 0.067 120.002 119.914 0.035 0.000 2.255 36 V HA -0.315 3.805 4.120 0.000 0.000 0.247 36 V C 2.169 178.286 176.094 0.039 0.000 1.051 36 V CA 2.060 64.382 62.300 0.037 0.000 1.018 36 V CB -0.813 31.027 31.823 0.028 0.000 0.641 36 V HN 0.520 nan 8.190 nan 0.000 0.445 37 N N 0.454 119.173 118.700 0.031 0.000 2.223 37 N HA -0.097 4.644 4.740 0.000 0.000 0.185 37 N C 1.864 177.391 175.510 0.029 0.000 1.016 37 N CA 1.519 54.586 53.050 0.028 0.000 0.863 37 N CB -0.455 38.044 38.487 0.021 0.000 0.983 37 N HN 0.519 nan 8.380 nan 0.000 0.429 38 A N 0.566 123.405 122.820 0.031 0.000 1.933 38 A HA -0.049 4.272 4.320 0.000 0.000 0.218 38 A C 1.011 178.617 177.584 0.037 0.000 1.175 38 A CA 0.925 52.980 52.037 0.030 0.000 0.628 38 A CB -0.128 18.891 19.000 0.030 0.000 0.814 38 A HN 0.076 nan 8.150 nan 0.000 0.444 39 V N 1.063 121.010 119.914 0.056 0.000 2.239 39 V HA 0.195 4.316 4.120 0.000 0.000 0.267 39 V C -1.774 174.369 176.094 0.082 0.000 1.056 39 V CA -0.829 61.517 62.300 0.078 0.000 0.830 39 V CB 0.908 32.810 31.823 0.132 0.000 1.090 39 V HN 0.362 nan 8.190 nan 0.000 0.459 40 P HA -0.047 nan 4.420 nan 0.000 0.241 40 P C 0.971 178.313 177.300 0.070 0.000 1.191 40 P CA 0.556 63.687 63.100 0.051 0.000 0.771 40 P CB 0.619 32.336 31.700 0.028 0.000 0.929 41 Q N -0.587 119.264 119.800 0.084 0.000 2.364 41 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 41 Q C 1.913 178.063 176.000 0.251 0.000 0.970 41 Q CA 0.715 56.591 55.803 0.121 0.000 0.888 41 Q CB -0.872 27.870 28.738 0.007 0.000 0.951 41 Q HN 0.121 nan 8.270 nan 0.000 0.469 42 L N 0.786 122.154 121.223 0.242 0.000 2.129 42 L HA -0.238 4.102 4.340 0.000 0.000 0.212 42 L C 1.655 178.580 176.870 0.091 0.000 1.087 42 L CA 1.807 56.749 54.840 0.170 0.000 0.757 42 L CB -0.435 41.688 42.059 0.107 0.000 0.896 42 L HN 0.152 nan 8.230 nan 0.000 0.434 43 K N -0.709 119.739 120.400 0.080 0.000 2.280 43 K HA -0.141 4.179 4.320 0.000 0.000 0.202 43 K C 1.162 177.789 176.600 0.046 0.000 1.047 43 K CA 1.045 57.361 56.287 0.047 0.000 0.942 43 K CB -0.120 32.403 32.500 0.038 0.000 0.739 43 K HN 0.351 nan 8.250 nan 0.000 0.457 44 D N 0.364 120.809 120.400 0.074 0.000 2.355 44 D HA -0.008 4.633 4.640 0.000 0.000 0.218 44 D C 1.486 177.821 176.300 0.059 0.000 1.004 44 D CA 0.758 54.800 54.000 0.070 0.000 0.880 44 D CB 0.314 41.172 40.800 0.096 0.000 0.911 44 D HN 0.424 nan 8.370 nan 0.000 0.528 45 I N -4.363 116.233 120.570 0.045 0.000 4.557 45 I HA 0.551 4.721 4.170 0.000 0.000 0.333 45 I C 0.297 176.396 176.117 -0.030 0.000 1.332 45 I CA -0.472 60.828 61.300 -0.000 0.000 1.240 45 I CB 0.812 38.786 38.000 -0.043 0.000 1.312 45 I HN -0.186 nan 8.210 nan 0.000 0.457 46 A N 1.057 123.864 122.820 -0.021 0.000 2.601 46 A HA 0.634 4.954 4.320 0.000 0.000 0.291 46 A C -1.625 175.945 177.584 -0.024 0.000 1.075 46 A CA -0.611 51.405 52.037 -0.035 0.000 0.671 46 A CB 1.000 19.964 19.000 -0.059 0.000 1.277 46 A HN 0.123 nan 8.150 nan 0.000 0.417 47 N N 1.015 119.695 118.700 -0.034 0.000 2.678 47 N HA 0.389 5.129 4.740 0.000 0.000 0.231 47 N C -0.738 174.748 175.510 -0.039 0.000 1.038 47 N CA -0.008 53.024 53.050 -0.030 0.000 0.932 47 N CB 1.294 39.762 38.487 -0.032 0.000 1.176 47 N HN 0.393 nan 8.380 nan 0.000 0.511 48 V N 2.003 121.901 119.914 -0.027 0.000 2.530 48 V HA 0.206 4.326 4.120 0.000 0.000 0.282 48 V C 0.667 176.747 176.094 -0.023 0.000 1.048 48 V CA -0.293 61.990 62.300 -0.029 0.000 0.997 48 V CB 1.137 32.953 31.823 -0.012 0.000 0.987 48 V HN 0.375 nan 8.190 nan 0.000 0.477 49 K N 3.743 124.124 120.400 -0.031 0.000 2.502 49 K HA 0.579 4.899 4.320 0.000 0.000 0.254 49 K C -0.106 176.491 176.600 -0.005 0.000 0.947 49 K CA -0.387 55.888 56.287 -0.020 0.000 0.834 49 K CB 1.619 34.099 32.500 -0.034 0.000 1.112 49 K HN 0.858 nan 8.250 nan 0.000 0.427 50 G N 2.693 111.499 108.800 0.009 0.000 2.367 50 G HA2 0.286 4.247 3.960 0.000 0.000 0.314 50 G HA3 0.286 4.247 3.960 0.000 0.000 0.314 50 G C -1.023 173.895 174.900 0.030 0.000 1.130 50 G CA -0.224 44.889 45.100 0.022 0.000 0.864 50 G HN 0.549 nan 8.290 nan 0.000 0.486 51 E N 0.954 121.180 120.200 0.043 0.000 2.281 51 E HA 0.159 4.509 4.350 0.000 0.000 0.266 51 E C -1.136 175.495 176.600 0.052 0.000 0.893 51 E CA -0.743 55.685 56.400 0.047 0.000 0.798 51 E CB 2.004 31.741 29.700 0.062 0.000 1.245 51 E HN 0.460 nan 8.360 nan 0.000 0.410 52 Q N 3.817 123.641 119.800 0.041 0.000 2.402 52 Q HA 0.169 4.509 4.340 0.000 0.000 0.238 52 Q C 0.335 176.359 176.000 0.040 0.000 1.126 52 Q CA 0.072 55.899 55.803 0.039 0.000 0.904 52 Q CB 0.578 29.334 28.738 0.030 0.000 1.357 52 Q HN 0.437 nan 8.270 nan 0.000 0.491 53 V N 3.664 123.608 119.914 0.050 0.000 2.229 53 V HA -0.084 4.036 4.120 0.000 0.000 0.243 53 V C 0.897 177.011 176.094 0.034 0.000 1.042 53 V CA 1.628 63.957 62.300 0.048 0.000 1.000 53 V CB -0.526 31.335 31.823 0.064 0.000 0.637 53 V HN 0.703 nan 8.190 nan 0.000 0.446 54 V N -2.563 117.369 119.914 0.031 0.000 3.156 54 V HA 0.698 4.818 4.120 0.000 0.000 0.310 54 V C -0.975 175.124 176.094 0.008 0.000 1.234 54 V CA -0.971 61.337 62.300 0.013 0.000 1.065 54 V CB 2.023 33.847 31.823 0.002 0.000 1.088 54 V HN 0.309 nan 8.190 nan 0.000 0.451 55 N N 0.684 119.382 118.700 -0.003 0.000 2.725 55 N HA 0.611 5.351 4.740 0.000 0.000 0.248 55 N C -0.958 174.543 175.510 -0.016 0.000 1.402 55 N CA -0.404 52.644 53.050 -0.004 0.000 0.766 55 N CB 0.566 39.056 38.487 0.005 0.000 1.223 55 N HN 0.998 nan 8.380 nan 0.000 0.515 56 I N -1.878 118.671 120.570 -0.034 0.000 3.042 56 I HA 0.835 5.005 4.170 0.000 0.000 0.310 56 I C 0.401 176.484 176.117 -0.057 0.000 1.117 56 I CA -1.522 59.751 61.300 -0.046 0.000 1.003 56 I CB 1.868 39.830 38.000 -0.063 0.000 1.228 56 I HN 0.197 nan 8.210 nan 0.000 0.443 57 G N 1.043 109.816 108.800 -0.045 0.000 2.390 57 G HA2 0.304 4.264 3.960 0.000 0.000 0.270 57 G HA3 0.304 4.264 3.960 0.000 0.000 0.270 57 G C 0.882 175.741 174.900 -0.068 0.000 1.211 57 G CA 0.063 45.144 45.100 -0.032 0.000 0.842 57 G HN 0.925 nan 8.290 nan 0.000 0.519 58 S N 1.465 117.115 115.700 -0.083 0.000 2.469 58 S HA -0.190 4.281 4.470 0.000 0.000 0.238 58 S C 1.940 176.533 174.600 -0.012 0.000 0.998 58 S CA 1.336 59.474 58.200 -0.103 0.000 0.957 58 S CB -0.126 63.015 63.200 -0.098 0.000 0.764 58 S HN 0.749 nan 8.310 nan 0.000 0.514 59 Q N 0.912 120.711 119.800 -0.002 0.000 2.439 59 Q HA -0.089 4.251 4.340 0.000 0.000 0.211 59 Q C 0.121 176.100 176.000 -0.035 0.000 0.978 59 Q CA 1.321 57.122 55.803 -0.002 0.000 0.897 59 Q CB -0.496 28.236 28.738 -0.009 0.000 0.956 59 Q HN 0.512 nan 8.270 nan 0.000 0.483 60 D N 0.184 120.550 120.400 -0.057 0.000 2.395 60 D HA 0.139 4.780 4.640 0.000 0.000 0.213 60 D C 0.088 176.314 176.300 -0.123 0.000 1.110 60 D CA -0.310 53.641 54.000 -0.082 0.000 0.835 60 D CB 0.114 40.870 40.800 -0.074 0.000 0.965 60 D HN 0.186 nan 8.370 nan 0.000 0.505 61 M N 2.086 121.611 119.600 -0.125 0.000 2.246 61 M HA 0.032 4.512 4.480 0.000 0.000 0.327 61 M C -0.029 176.049 176.300 -0.371 0.000 1.090 61 M CA 0.297 55.482 55.300 -0.192 0.000 1.087 61 M CB 0.207 32.774 32.600 -0.055 0.000 1.587 61 M HN 0.044 nan 8.290 nan 0.000 0.444 62 N N 0.726 119.102 118.700 -0.540 0.000 2.972 62 N HA 0.426 5.166 4.740 0.000 0.000 0.262 62 N C -0.510 174.477 175.510 -0.873 0.000 1.478 62 N CA -0.759 51.901 53.050 -0.649 0.000 0.841 62 N CB 0.334 38.611 38.487 -0.352 0.000 1.512 62 N HN 0.483 nan 8.380 nan 0.000 0.548 63 D N -0.185 119.813 120.400 -0.670 0.000 2.116 63 D HA -0.166 4.474 4.640 0.000 0.000 0.193 63 D C 0.866 177.007 176.300 -0.266 0.000 0.998 63 D CA 1.671 55.392 54.000 -0.464 0.000 0.836 63 D CB -0.532 40.124 40.800 -0.240 0.000 0.951 63 D HN 0.632 nan 8.370 nan 0.000 0.449 64 N N -0.160 118.419 118.700 -0.202 0.000 2.069 64 N HA -0.132 4.609 4.740 0.000 0.000 0.191 64 N C 1.882 177.351 175.510 -0.067 0.000 1.031 64 N CA 1.040 54.028 53.050 -0.103 0.000 0.852 64 N CB -0.057 38.377 38.487 -0.087 0.000 1.018 64 N HN -0.004 nan 8.380 nan 0.000 0.423 65 V N -0.004 119.848 119.914 -0.104 0.000 2.515 65 V HA -0.174 3.946 4.120 0.000 0.000 0.250 65 V C 1.680 177.837 176.094 0.106 0.000 1.058 65 V CA 1.186 63.480 62.300 -0.010 0.000 1.064 65 V CB -0.584 31.226 31.823 -0.021 0.000 0.675 65 V HN 0.464 nan 8.190 nan 0.000 0.461 66 W N 0.006 121.173 121.300 -0.222 0.000 2.379 66 W HA 0.007 4.668 4.660 0.001 0.000 0.307 66 W C 2.268 178.689 176.519 -0.163 0.000 1.200 66 W CA 0.570 57.674 57.345 -0.401 0.000 1.297 66 W CB -1.226 27.524 29.460 -1.183 0.000 1.140 66 W HN 0.211 nan 8.180 nan 0.000 0.507 67 L N -0.412 120.874 121.223 0.104 0.000 2.017 67 L HA -0.238 4.102 4.340 0.000 0.000 0.208 67 L C 2.375 179.332 176.870 0.144 0.000 1.073 67 L CA 1.845 56.800 54.840 0.192 0.000 0.745 67 L CB -1.382 40.745 42.059 0.114 0.000 0.894 67 L HN -0.095 nan 8.230 nan 0.000 0.432 68 T N 0.013 114.622 114.554 0.091 0.000 2.684 68 T HA -0.194 4.156 4.350 0.000 0.000 0.267 68 T C 1.848 176.591 174.700 0.073 0.000 1.036 68 T CA 1.226 63.366 62.100 0.067 0.000 1.148 68 T CB -0.223 68.673 68.868 0.048 0.000 0.863 68 T HN 0.032 nan 8.240 nan 0.000 0.436 69 L N 1.102 122.385 121.223 0.100 0.000 2.046 69 L HA 0.041 4.381 4.340 0.000 0.000 0.208 69 L C 2.695 179.586 176.870 0.035 0.000 1.077 69 L CA 1.745 56.634 54.840 0.081 0.000 0.747 69 L CB -1.291 40.847 42.059 0.132 0.000 0.896 69 L HN 0.251 nan 8.230 nan 0.000 0.432 70 A N -0.921 121.960 122.820 0.102 0.000 1.858 70 A HA -0.243 4.078 4.320 0.000 0.000 0.216 70 A C 2.331 179.906 177.584 -0.015 0.000 1.190 70 A CA 1.866 53.926 52.037 0.038 0.000 0.617 70 A CB -0.466 18.610 19.000 0.127 0.000 0.827 70 A HN 0.403 nan 8.150 nan 0.000 0.443 71 K N -0.465 119.953 120.400 0.030 0.000 2.103 71 K HA -0.187 4.133 4.320 0.000 0.000 0.207 71 K C 2.183 178.777 176.600 -0.009 0.000 1.048 71 K CA 1.794 58.088 56.287 0.012 0.000 0.930 71 K CB -0.120 32.400 32.500 0.034 0.000 0.716 71 K HN 0.488 nan 8.250 nan 0.000 0.444 72 K N 1.052 121.445 120.400 -0.011 0.000 2.057 72 K HA -0.078 4.242 4.320 0.000 0.000 0.206 72 K C 1.849 178.404 176.600 -0.077 0.000 1.050 72 K CA 1.051 57.333 56.287 -0.008 0.000 0.935 72 K CB 0.013 32.527 32.500 0.023 0.000 0.715 72 K HN -0.027 nan 8.250 nan 0.000 0.439 73 I N 1.500 121.913 120.570 -0.261 0.000 2.315 73 I HA -0.251 3.919 4.170 0.000 0.000 0.248 73 I C 1.875 177.799 176.117 -0.323 0.000 1.117 73 I CA 0.842 61.736 61.300 -0.677 0.000 1.404 73 I CB -0.314 37.146 38.000 -0.899 0.000 1.071 73 I HN 0.214 nan 8.210 nan 0.000 0.419 74 N N 0.212 118.810 118.700 -0.170 0.000 2.058 74 N HA -0.140 4.600 4.740 0.000 0.000 0.191 74 N C 1.924 177.426 175.510 -0.012 0.000 1.037 74 N CA 1.952 54.955 53.050 -0.079 0.000 0.848 74 N CB -0.610 37.841 38.487 -0.061 0.000 1.021 74 N HN 0.285 nan 8.380 nan 0.000 0.422 75 T N 1.165 115.721 114.554 0.004 0.000 2.701 75 T HA -0.082 4.268 4.350 0.000 0.000 0.263 75 T C 0.596 175.344 174.700 0.079 0.000 1.040 75 T CA 1.286 63.407 62.100 0.036 0.000 1.147 75 T CB -0.299 68.590 68.868 0.033 0.000 0.865 75 T HN 0.205 nan 8.240 nan 0.000 0.426 76 D N 0.332 120.813 120.400 0.136 0.000 2.324 76 D HA 0.110 4.750 4.640 0.000 0.000 0.235 76 D C 1.662 178.168 176.300 0.343 0.000 1.095 76 D CA -0.092 54.039 54.000 0.219 0.000 0.871 76 D CB -0.775 40.190 40.800 0.275 0.000 0.906 76 D HN 0.318 nan 8.370 nan 0.000 0.522 77 c N 1.617 120.393 118.600 0.292 0.000 2.413 77 c HA -0.169 4.401 4.570 0.000 0.000 0.276 77 c C 2.074 176.266 174.090 0.170 0.000 1.248 77 c CA 1.339 57.867 56.329 0.330 0.000 1.742 77 c CB -0.608 42.004 42.510 0.171 0.000 2.017 77 c HN 0.452 nan 8.230 nan 0.000 0.481 78 D N 0.201 120.661 120.400 0.100 0.000 2.264 78 D HA -0.148 4.492 4.640 0.000 0.000 0.208 78 D C 1.674 177.986 176.300 0.019 0.000 0.966 78 D CA 0.903 54.931 54.000 0.047 0.000 0.864 78 D CB -0.546 40.276 40.800 0.035 0.000 0.933 78 D HN 0.596 nan 8.370 nan 0.000 0.499 79 K N 0.020 120.432 120.400 0.021 0.000 2.418 79 K HA 0.054 4.374 4.320 0.000 0.000 0.195 79 K C 1.053 177.609 176.600 -0.073 0.000 1.035 79 K CA 0.364 56.643 56.287 -0.014 0.000 1.003 79 K CB 0.497 33.001 32.500 0.005 0.000 0.793 79 K HN 0.013 nan 8.250 nan 0.000 0.494 80 T N -0.627 113.851 114.554 -0.127 0.000 2.838 80 T HA 0.173 4.524 4.350 0.000 0.000 0.292 80 T C -0.778 173.803 174.700 -0.199 0.000 1.113 80 T CA -0.786 61.173 62.100 -0.236 0.000 1.008 80 T CB 1.641 70.205 68.868 -0.508 0.000 1.259 80 T HN -0.154 nan 8.240 nan 0.000 0.520 81 D N 0.046 120.324 120.400 -0.204 0.000 2.392 81 D HA 0.349 4.990 4.640 0.000 0.000 0.206 81 D C 0.688 176.910 176.300 -0.129 0.000 1.046 81 D CA 0.444 54.368 54.000 -0.128 0.000 0.865 81 D CB 0.719 41.464 40.800 -0.091 0.000 0.969 81 D HN 0.737 nan 8.370 nan 0.000 0.509 82 G N -0.445 108.212 108.800 -0.239 0.000 2.632 82 G HA2 0.484 4.444 3.960 0.000 0.000 0.292 82 G HA3 0.484 4.444 3.960 0.000 0.000 0.292 82 G C -1.848 172.876 174.900 -0.294 0.000 1.465 82 G CA -0.826 44.189 45.100 -0.142 0.000 0.824 82 G HN -0.076 nan 8.290 nan 0.000 0.509 83 F N -0.044 119.889 119.950 -0.028 0.000 2.540 83 F HA 0.652 5.179 4.527 0.000 0.000 0.317 83 F C 0.025 175.807 175.800 -0.029 0.000 1.104 83 F CA -0.878 57.108 58.000 -0.023 0.000 0.913 83 F CB 2.875 41.865 39.000 -0.018 0.000 1.170 83 F HN 0.279 nan 8.300 nan 0.000 0.450 84 V N 5.204 125.204 119.914 0.143 0.000 2.407 84 V HA 0.408 4.529 4.120 0.000 0.000 0.291 84 V C -0.499 175.647 176.094 0.087 0.000 1.018 84 V CA -0.664 61.678 62.300 0.071 0.000 0.842 84 V CB 1.607 33.440 31.823 0.017 0.000 0.996 84 V HN 0.425 nan 8.190 nan 0.000 0.426 85 I N 4.654 125.264 120.570 0.068 0.000 2.307 85 I HA 0.308 4.479 4.170 0.000 0.000 0.289 85 I C 0.838 177.001 176.117 0.076 0.000 1.021 85 I CA -0.141 61.206 61.300 0.078 0.000 1.224 85 I CB 1.309 39.343 38.000 0.057 0.000 1.376 85 I HN 0.642 nan 8.210 nan 0.000 0.470 86 T N 3.518 118.128 114.554 0.093 0.000 2.913 86 T HA 0.410 4.760 4.350 0.000 0.000 0.297 86 T C -0.189 174.620 174.700 0.181 0.000 1.029 86 T CA -0.256 61.902 62.100 0.096 0.000 1.104 86 T CB 1.822 70.731 68.868 0.069 0.000 0.964 86 T HN 0.677 nan 8.240 nan 0.000 0.532 87 H N -0.198 118.886 119.070 0.023 0.000 3.024 87 H HA 0.385 4.941 4.556 0.001 0.000 0.324 87 H C 0.028 175.389 175.328 0.055 0.000 1.347 87 H CA -0.447 55.628 56.048 0.044 0.000 1.182 87 H CB 1.557 31.345 29.762 0.043 0.000 1.889 87 H HN 1.051 nan 8.280 nan 0.000 0.528 88 G N 0.771 109.544 108.800 -0.046 0.000 2.491 88 G HA2 0.311 4.271 3.960 0.000 0.000 0.242 88 G HA3 0.311 4.271 3.960 0.000 0.000 0.242 88 G C 1.337 176.402 174.900 0.275 0.000 1.266 88 G CA 0.130 45.281 45.100 0.085 0.000 0.844 88 G HN 0.501 nan 8.290 nan 0.000 0.571 89 V N -0.521 119.557 119.914 0.274 0.000 2.809 89 V HA -0.055 4.066 4.120 0.000 0.000 0.256 89 V C 1.881 178.223 176.094 0.414 0.000 1.080 89 V CA 1.924 64.478 62.300 0.423 0.000 1.102 89 V CB -0.542 31.573 31.823 0.486 0.000 0.705 89 V HN 0.473 nan 8.190 nan 0.000 0.475 90 D N 2.522 123.081 120.400 0.265 0.000 2.103 90 D HA -0.154 4.486 4.640 0.000 0.000 0.190 90 D C 2.087 178.520 176.300 0.222 0.000 0.997 90 D CA 2.819 56.935 54.000 0.193 0.000 0.833 90 D CB -0.610 40.265 40.800 0.125 0.000 0.961 90 D HN 0.745 nan 8.370 nan 0.000 0.447 91 T N -2.304 112.413 114.554 0.273 0.000 3.176 91 T HA 0.238 4.588 4.350 0.000 0.000 0.263 91 T C 1.441 176.393 174.700 0.419 0.000 1.021 91 T CA -0.188 62.105 62.100 0.322 0.000 0.905 91 T CB -0.073 68.975 68.868 0.300 0.000 1.057 91 T HN -0.005 nan 8.240 nan 0.000 0.558 92 M N 2.710 122.556 119.600 0.410 0.000 2.108 92 M HA -0.168 4.312 4.480 0.000 0.000 0.261 92 M C 2.288 178.657 176.300 0.116 0.000 1.066 92 M CA 2.219 57.633 55.300 0.190 0.000 1.107 92 M CB -0.348 32.358 32.600 0.177 0.000 1.356 92 M HN 0.460 nan 8.290 nan 0.000 0.406 93 E N -0.634 119.716 120.200 0.250 0.000 2.333 93 E HA -0.233 4.118 4.350 0.000 0.000 0.198 93 E C 1.490 178.188 176.600 0.163 0.000 1.007 93 E CA 1.537 58.056 56.400 0.198 0.000 0.845 93 E CB -0.460 29.371 29.700 0.220 0.000 0.766 93 E HN 0.732 nan 8.360 nan 0.000 0.507 94 E N 0.540 120.867 120.200 0.213 0.000 2.060 94 E HA -0.047 4.303 4.350 0.000 0.000 0.189 94 E C 1.998 178.614 176.600 0.027 0.000 0.974 94 E CA 1.411 57.962 56.400 0.252 0.000 0.808 94 E CB 0.130 30.125 29.700 0.491 0.000 0.768 94 E HN 0.203 nan 8.360 nan 0.000 0.453 95 T N 1.072 115.672 114.554 0.076 0.000 2.708 95 T HA -0.156 4.195 4.350 0.000 0.000 0.266 95 T C 2.003 176.569 174.700 -0.224 0.000 1.037 95 T CA 1.201 63.188 62.100 -0.188 0.000 1.146 95 T CB -0.288 68.575 68.868 -0.008 0.000 0.865 95 T HN 0.219 nan 8.240 nan 0.000 0.435 96 A N 0.508 123.245 122.820 -0.139 0.000 1.948 96 A HA -0.172 4.149 4.320 0.000 0.000 0.220 96 A C 2.118 179.682 177.584 -0.034 0.000 1.177 96 A CA 1.760 53.739 52.037 -0.095 0.000 0.636 96 A CB -0.915 18.052 19.000 -0.054 0.000 0.815 96 A HN 0.590 nan 8.150 nan 0.000 0.449 97 Y N -1.542 118.661 120.300 -0.162 0.000 2.365 97 Y HA 0.036 4.586 4.550 0.001 0.000 0.293 97 Y C 1.824 177.565 175.900 -0.264 0.000 1.119 97 Y CA 0.499 58.499 58.100 -0.167 0.000 1.203 97 Y CB -0.519 37.877 38.460 -0.106 0.000 1.026 97 Y HN 0.332 nan 8.280 nan 0.000 0.549 98 F N 0.342 119.909 119.950 -0.637 0.000 2.075 98 F HA -0.216 4.311 4.527 0.001 0.000 0.297 98 F C 1.887 177.350 175.800 -0.563 0.000 1.113 98 F CA 1.865 59.360 58.000 -0.843 0.000 1.218 98 F CB -0.610 37.560 39.000 -1.384 0.000 0.984 98 F HN -0.036 nan 8.300 nan 0.000 0.472 99 L N -0.073 120.966 121.223 -0.306 0.000 2.265 99 L HA -0.191 4.149 4.340 0.000 0.000 0.215 99 L C 1.839 178.533 176.870 -0.294 0.000 1.117 99 L CA 1.352 56.033 54.840 -0.264 0.000 0.782 99 L CB -0.798 41.176 42.059 -0.140 0.000 0.914 99 L HN 0.161 nan 8.230 nan 0.000 0.441 100 D N 0.112 120.339 120.400 -0.288 0.000 2.269 100 D HA -0.089 4.552 4.640 0.000 0.000 0.208 100 D C 2.005 178.174 176.300 -0.217 0.000 0.963 100 D CA 0.985 54.868 54.000 -0.194 0.000 0.864 100 D CB 0.264 41.019 40.800 -0.074 0.000 0.936 100 D HN 0.272 nan 8.370 nan 0.000 0.505 101 L N -0.935 120.033 121.223 -0.426 0.000 2.609 101 L HA 0.145 4.485 4.340 0.000 0.000 0.230 101 L C 1.780 178.461 176.870 -0.315 0.000 1.087 101 L CA 0.870 55.494 54.840 -0.360 0.000 0.874 101 L CB 0.336 42.020 42.059 -0.625 0.000 1.114 101 L HN 0.046 nan 8.230 nan 0.000 0.488 102 T N -4.499 109.771 114.554 -0.473 0.000 2.971 102 T HA 0.200 4.551 4.350 0.000 0.000 0.252 102 T C 0.595 175.151 174.700 -0.241 0.000 1.022 102 T CA -0.087 61.776 62.100 -0.396 0.000 0.980 102 T CB 0.208 68.677 68.868 -0.666 0.000 1.044 102 T HN -0.121 nan 8.240 nan 0.000 0.501 103 V N 3.155 122.937 119.914 -0.221 0.000 2.461 103 V HA 0.319 4.439 4.120 0.000 0.000 0.275 103 V C 0.636 176.664 176.094 -0.110 0.000 1.047 103 V CA -0.439 61.764 62.300 -0.162 0.000 0.955 103 V CB 1.271 32.986 31.823 -0.180 0.000 0.988 103 V HN 0.289 nan 8.190 nan 0.000 0.471 104 K N 2.387 122.734 120.400 -0.089 0.000 2.372 104 K HA 0.182 4.502 4.320 0.000 0.000 0.200 104 K C 0.254 176.833 176.600 -0.034 0.000 1.022 104 K CA 0.087 56.341 56.287 -0.056 0.000 1.125 104 K CB 0.218 32.686 32.500 -0.054 0.000 0.855 104 K HN 0.589 nan 8.250 nan 0.000 0.524 105 c N 2.776 121.348 118.600 -0.047 0.000 2.373 105 c HA 0.244 4.814 4.570 0.000 0.000 0.354 105 c C 0.991 175.086 174.090 0.007 0.000 1.249 105 c CA -0.467 55.859 56.329 -0.005 0.000 1.784 105 c CB -0.568 41.938 42.510 -0.008 0.000 2.408 105 c HN 0.360 nan 8.230 nan 0.000 0.542 106 D N 3.092 123.507 120.400 0.025 0.000 2.339 106 D HA 0.054 4.694 4.640 0.000 0.000 0.217 106 D C 0.474 176.789 176.300 0.025 0.000 1.050 106 D CA 0.391 54.406 54.000 0.026 0.000 0.856 106 D CB 0.415 41.233 40.800 0.031 0.000 0.922 106 D HN 0.630 nan 8.370 nan 0.000 0.518 107 K N 1.431 121.864 120.400 0.054 0.000 2.237 107 K HA 0.200 4.520 4.320 0.000 0.000 0.270 107 K C -2.522 174.121 176.600 0.072 0.000 1.015 107 K CA -1.576 54.746 56.287 0.059 0.000 0.949 107 K CB 0.480 33.036 32.500 0.094 0.000 0.976 107 K HN -0.221 nan 8.250 nan 0.000 0.472 108 P HA -0.121 nan 4.420 nan 0.000 0.253 108 P C -1.148 176.210 177.300 0.098 0.000 1.159 108 P CA 0.359 63.479 63.100 0.034 0.000 0.779 108 P CB 0.249 31.957 31.700 0.015 0.000 0.745 109 V N 6.130 126.079 119.914 0.059 0.000 2.313 109 V HA 0.251 4.372 4.120 0.000 0.000 0.278 109 V C 0.179 176.278 176.094 0.008 0.000 1.017 109 V CA -0.436 61.903 62.300 0.066 0.000 0.823 109 V CB 1.824 33.625 31.823 -0.036 0.000 1.010 109 V HN 0.161 nan 8.190 nan 0.000 0.443 110 V N 6.156 126.085 119.914 0.025 0.000 2.487 110 V HA 0.505 4.625 4.120 0.000 0.000 0.298 110 V C 0.035 176.111 176.094 -0.030 0.000 1.028 110 V CA -0.509 61.781 62.300 -0.017 0.000 0.860 110 V CB 1.886 33.698 31.823 -0.018 0.000 0.991 110 V HN 0.775 nan 8.190 nan 0.000 0.427 111 M N 4.491 124.048 119.600 -0.072 0.000 2.367 111 M HA 0.707 5.188 4.480 0.000 0.000 0.339 111 M C -0.805 175.428 176.300 -0.112 0.000 1.177 111 M CA -0.666 54.578 55.300 -0.094 0.000 1.068 111 M CB 2.030 34.535 32.600 -0.159 0.000 1.602 111 M HN 0.459 nan 8.290 nan 0.000 0.457 112 V N 1.403 121.269 119.914 -0.080 0.000 2.932 112 V HA 0.939 5.060 4.120 0.000 0.000 0.307 112 V C -0.626 175.441 176.094 -0.044 0.000 1.147 112 V CA -0.108 62.138 62.300 -0.090 0.000 0.951 112 V CB 2.296 34.084 31.823 -0.058 0.000 1.031 112 V HN 1.014 nan 8.190 nan 0.000 0.426 113 G N 3.165 111.922 108.800 -0.071 0.000 3.021 113 G HA2 0.996 4.956 3.960 0.000 0.000 0.290 113 G HA3 0.996 4.956 3.960 0.000 0.000 0.290 113 G C -1.080 173.828 174.900 0.012 0.000 1.291 113 G CA -0.233 44.868 45.100 0.002 0.000 0.834 113 G HN 1.671 nan 8.290 nan 0.000 0.564 114 A N -1.057 121.791 122.820 0.047 0.000 2.566 114 A HA 0.581 4.901 4.320 0.000 0.000 0.297 114 A C 0.341 177.955 177.584 0.050 0.000 1.059 114 A CA -0.435 51.628 52.037 0.043 0.000 0.691 114 A CB 1.570 20.578 19.000 0.013 0.000 1.282 114 A HN 0.448 nan 8.150 nan 0.000 0.401 115 M N 0.544 120.182 119.600 0.064 0.000 2.334 115 M HA 0.113 4.593 4.480 0.000 0.000 0.266 115 M C 0.845 177.107 176.300 -0.063 0.000 1.082 115 M CA 1.241 56.574 55.300 0.055 0.000 1.141 115 M CB -0.721 31.936 32.600 0.095 0.000 1.380 115 M HN 0.695 nan 8.290 nan 0.000 0.440 116 R N 1.324 121.774 120.500 -0.084 0.000 2.368 116 R HA 0.340 4.681 4.340 0.000 0.000 0.302 116 R C -2.235 173.913 176.300 -0.255 0.000 1.002 116 R CA -1.651 54.357 56.100 -0.154 0.000 0.929 116 R CB 0.562 30.823 30.300 -0.064 0.000 1.073 116 R HN 0.035 nan 8.270 nan 0.000 0.464 117 P HA -0.030 nan 4.420 nan 0.000 0.272 117 P C 0.312 177.520 177.300 -0.154 0.000 1.223 117 P CA -0.151 62.715 63.100 -0.390 0.000 0.784 117 P CB 1.093 32.511 31.700 -0.469 0.000 0.923 118 S N 0.971 116.618 115.700 -0.088 0.000 2.387 118 S HA -0.202 4.268 4.470 0.000 0.000 0.230 118 S C 1.689 176.275 174.600 -0.023 0.000 1.035 118 S CA 2.117 60.296 58.200 -0.036 0.000 1.014 118 S CB -2.165 61.029 63.200 -0.010 0.000 0.836 118 S HN 0.697 nan 8.310 nan 0.000 0.466 119 T N 0.608 115.150 114.554 -0.019 0.000 3.113 119 T HA 0.095 4.445 4.350 0.000 0.000 0.263 119 T C 1.012 175.707 174.700 -0.008 0.000 1.143 119 T CA 0.456 62.554 62.100 -0.004 0.000 1.090 119 T CB -0.794 68.081 68.868 0.012 0.000 0.922 119 T HN 0.648 nan 8.240 nan 0.000 0.521 120 S N 0.731 116.417 115.700 -0.023 0.000 2.614 120 S HA 0.484 4.954 4.470 0.000 0.000 0.265 120 S C 0.116 174.709 174.600 -0.012 0.000 1.303 120 S CA -1.052 57.137 58.200 -0.018 0.000 1.000 120 S CB 0.536 63.716 63.200 -0.035 0.000 0.935 120 S HN 0.451 nan 8.310 nan 0.000 0.551 121 M N 1.792 121.389 119.600 -0.006 0.000 2.233 121 M HA 0.171 4.651 4.480 0.000 0.000 0.350 121 M C 0.184 176.481 176.300 -0.006 0.000 1.176 121 M CA 0.495 55.792 55.300 -0.005 0.000 1.150 121 M CB 0.161 32.760 32.600 -0.002 0.000 1.530 121 M HN 1.052 nan 8.290 nan 0.000 0.459 122 S N 2.100 117.796 115.700 -0.008 0.000 3.581 122 S HA -0.179 4.292 4.470 0.000 0.000 0.354 122 S C 0.095 174.697 174.600 0.003 0.000 1.059 122 S CA 0.459 58.656 58.200 -0.005 0.000 1.060 122 S CB -1.842 61.357 63.200 -0.001 0.000 0.908 122 S HN 0.990 nan 8.310 nan 0.000 0.475 123 A N 1.395 124.215 122.820 -0.001 0.000 2.587 123 A HA 0.233 4.553 4.320 0.000 0.000 0.235 123 A C 1.341 178.941 177.584 0.028 0.000 1.044 123 A CA 0.555 52.593 52.037 0.001 0.000 0.754 123 A CB 0.244 19.241 19.000 -0.005 0.000 0.968 123 A HN 0.615 nan 8.150 nan 0.000 0.509 124 D N 2.861 123.283 120.400 0.036 0.000 2.271 124 D HA -0.032 4.608 4.640 0.000 0.000 0.206 124 D C 1.653 178.007 176.300 0.091 0.000 0.967 124 D CA 1.009 55.056 54.000 0.078 0.000 0.867 124 D CB -0.956 39.891 40.800 0.079 0.000 0.960 124 D HN 0.599 nan 8.370 nan 0.000 0.509 125 G N 2.415 111.247 108.800 0.053 0.000 2.649 125 G HA2 -0.285 3.676 3.960 0.000 0.000 0.220 125 G HA3 -0.285 3.676 3.960 0.000 0.000 0.220 125 G C -0.618 174.334 174.900 0.087 0.000 1.189 125 G CA 1.356 46.488 45.100 0.053 0.000 0.777 125 G HN 0.330 nan 8.290 nan 0.000 0.602 126 P HA -0.158 nan 4.420 nan 0.000 0.211 126 P C 1.687 179.135 177.300 0.247 0.000 1.181 126 P CA 1.104 64.287 63.100 0.137 0.000 0.929 126 P CB -0.231 31.527 31.700 0.097 0.000 0.789 127 F N -0.170 119.812 119.950 0.055 0.000 2.293 127 F HA -0.131 4.396 4.527 0.000 0.000 0.300 127 F C 1.730 177.605 175.800 0.124 0.000 1.086 127 F CA 1.197 59.255 58.000 0.096 0.000 1.375 127 F CB -0.934 38.097 39.000 0.052 0.000 1.045 127 F HN -0.144 nan 8.300 nan 0.000 0.516 128 N N 0.259 119.026 118.700 0.112 0.000 2.106 128 N HA -0.158 4.582 4.740 0.000 0.000 0.188 128 N C 1.923 177.413 175.510 -0.033 0.000 1.029 128 N CA 1.327 54.368 53.050 -0.015 0.000 0.848 128 N CB -0.877 37.620 38.487 0.016 0.000 1.007 128 N HN 0.297 nan 8.380 nan 0.000 0.423 129 L N 0.097 121.341 121.223 0.035 0.000 2.012 129 L HA -0.156 4.184 4.340 0.000 0.000 0.210 129 L C 2.114 178.997 176.870 0.023 0.000 1.073 129 L CA 1.604 56.462 54.840 0.031 0.000 0.748 129 L CB -1.084 41.014 42.059 0.065 0.000 0.891 129 L HN 0.207 nan 8.230 nan 0.000 0.431 130 Y N 0.551 120.835 120.300 -0.026 0.000 2.097 130 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 130 Y C 2.449 178.268 175.900 -0.135 0.000 1.152 130 Y CA 2.435 60.517 58.100 -0.031 0.000 1.136 130 Y CB -0.591 37.918 38.460 0.082 0.000 0.975 130 Y HN 0.412 nan 8.280 nan 0.000 0.498 131 N N -0.505 118.040 118.700 -0.258 0.000 2.223 131 N HA -0.163 4.578 4.740 0.000 0.000 0.185 131 N C 1.878 177.231 175.510 -0.263 0.000 1.016 131 N CA 0.651 53.481 53.050 -0.367 0.000 0.863 131 N CB -0.271 37.950 38.487 -0.444 0.000 0.983 131 N HN 0.478 nan 8.380 nan 0.000 0.429 132 A N 0.391 123.098 122.820 -0.189 0.000 1.969 132 A HA -0.054 4.267 4.320 0.000 0.000 0.218 132 A C 2.250 179.753 177.584 -0.135 0.000 1.169 132 A CA 0.955 52.912 52.037 -0.134 0.000 0.635 132 A CB -0.354 18.592 19.000 -0.090 0.000 0.810 132 A HN 0.106 nan 8.150 nan 0.000 0.445 133 V N -0.694 119.110 119.914 -0.182 0.000 2.591 133 V HA -0.153 3.968 4.120 0.000 0.000 0.249 133 V C 2.523 178.484 176.094 -0.221 0.000 1.053 133 V CA 1.541 63.732 62.300 -0.182 0.000 1.068 133 V CB -0.357 31.353 31.823 -0.189 0.000 0.689 133 V HN 0.356 nan 8.190 nan 0.000 0.462 134 V N 0.219 119.939 119.914 -0.323 0.000 2.287 134 V HA -0.294 3.827 4.120 0.000 0.000 0.248 134 V C 2.592 178.603 176.094 -0.139 0.000 1.053 134 V CA 2.781 64.919 62.300 -0.270 0.000 1.027 134 V CB -0.953 30.685 31.823 -0.308 0.000 0.646 134 V HN 0.616 nan 8.190 nan 0.000 0.447 135 T N 0.411 114.893 114.554 -0.121 0.000 2.708 135 T HA -0.148 4.203 4.350 0.000 0.000 0.266 135 T C 1.971 176.662 174.700 -0.016 0.000 1.037 135 T CA 1.611 63.684 62.100 -0.044 0.000 1.146 135 T CB -0.454 68.385 68.868 -0.049 0.000 0.865 135 T HN 0.566 nan 8.240 nan 0.000 0.435 136 A N 0.849 123.643 122.820 -0.044 0.000 2.121 136 A HA 0.356 4.677 4.320 0.000 0.000 0.218 136 A C 2.290 179.851 177.584 -0.038 0.000 1.154 136 A CA 1.403 53.423 52.037 -0.029 0.000 0.679 136 A CB -0.547 18.433 19.000 -0.032 0.000 0.795 136 A HN 0.499 nan 8.150 nan 0.000 0.458 137 A N -1.000 121.788 122.820 -0.054 0.000 2.303 137 A HA 0.223 4.544 4.320 0.000 0.000 0.217 137 A C 0.574 178.140 177.584 -0.029 0.000 1.205 137 A CA 0.303 52.309 52.037 -0.053 0.000 0.875 137 A CB -0.022 18.933 19.000 -0.075 0.000 0.910 137 A HN 0.344 nan 8.150 nan 0.000 0.501 138 D N -0.018 120.377 120.400 -0.008 0.000 2.295 138 D HA 0.246 4.886 4.640 0.000 0.000 0.248 138 D C 0.888 177.199 176.300 0.019 0.000 1.154 138 D CA -0.158 53.856 54.000 0.023 0.000 0.857 138 D CB 1.426 42.269 40.800 0.072 0.000 1.117 138 D HN -0.034 nan 8.370 nan 0.000 0.468 139 K N 3.384 123.788 120.400 0.007 0.000 2.283 139 K HA 0.013 4.333 4.320 0.000 0.000 0.202 139 K C 1.569 178.153 176.600 -0.027 0.000 1.048 139 K CA 1.225 57.506 56.287 -0.010 0.000 0.948 139 K CB -0.367 32.127 32.500 -0.010 0.000 0.742 139 K HN 0.428 nan 8.250 nan 0.000 0.458 140 A N -0.250 122.566 122.820 -0.006 0.000 2.076 140 A HA -0.106 4.214 4.320 0.000 0.000 0.220 140 A C 1.891 179.322 177.584 -0.255 0.000 1.160 140 A CA 1.888 53.882 52.037 -0.072 0.000 0.653 140 A CB -0.483 18.555 19.000 0.064 0.000 0.801 140 A HN 0.314 nan 8.150 nan 0.000 0.455 141 S N -0.282 115.338 115.700 -0.133 0.000 2.562 141 S HA 0.374 4.844 4.470 0.000 0.000 0.221 141 S C 0.960 175.473 174.600 -0.145 0.000 0.975 141 S CA 0.260 58.356 58.200 -0.174 0.000 0.918 141 S CB -0.277 62.934 63.200 0.019 0.000 0.772 141 S HN 0.734 nan 8.310 nan 0.000 0.531 142 A N 2.197 124.953 122.820 -0.108 0.000 2.440 142 A HA 0.486 4.807 4.320 0.000 0.000 0.251 142 A C 0.814 178.349 177.584 -0.081 0.000 1.089 142 A CA -0.407 51.589 52.037 -0.068 0.000 0.779 142 A CB -0.039 18.937 19.000 -0.040 0.000 1.022 142 A HN 0.359 nan 8.150 nan 0.000 0.492 143 N N 0.238 118.911 118.700 -0.046 0.000 2.979 143 N HA -0.143 4.598 4.740 0.000 0.000 0.234 143 N C 0.634 176.142 175.510 -0.004 0.000 0.938 143 N CA 1.393 54.449 53.050 0.011 0.000 0.961 143 N CB -0.646 37.845 38.487 0.006 0.000 1.089 143 N HN 0.851 nan 8.380 nan 0.000 0.576 144 R N 1.213 121.622 120.500 -0.152 0.000 2.317 144 R HA 0.316 4.656 4.340 0.000 0.000 0.208 144 R C 1.323 177.322 176.300 -0.501 0.000 0.914 144 R CA 0.718 56.684 56.100 -0.224 0.000 1.060 144 R CB 0.455 30.615 30.300 -0.234 0.000 1.015 144 R HN 0.337 nan 8.270 nan 0.000 0.498 145 G N 0.645 109.057 108.800 -0.648 0.000 2.685 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.387 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.387 145 G C -0.480 174.229 174.900 -0.318 0.000 1.324 145 G CA -0.780 43.847 45.100 -0.788 0.000 0.878 145 G HN -0.011 nan 8.290 nan 0.000 0.527 146 V N 0.945 120.726 119.914 -0.220 0.000 2.572 146 V HA 0.464 4.584 4.120 0.000 0.000 0.291 146 V C 0.702 176.732 176.094 -0.107 0.000 1.039 146 V CA -0.208 62.012 62.300 -0.134 0.000 1.055 146 V CB 0.989 32.740 31.823 -0.121 0.000 0.969 146 V HN 0.682 nan 8.190 nan 0.000 0.482 147 L N 5.251 126.425 121.223 -0.082 0.000 2.331 147 L HA 0.667 5.007 4.340 0.000 0.000 0.268 147 L C -0.098 176.727 176.870 -0.075 0.000 1.015 147 L CA -0.495 54.308 54.840 -0.062 0.000 0.807 147 L CB 1.928 43.966 42.059 -0.034 0.000 1.293 147 L HN 0.367 nan 8.230 nan 0.000 0.451 148 V N 1.597 121.463 119.914 -0.080 0.000 2.482 148 V HA 0.476 4.596 4.120 0.000 0.000 0.295 148 V C -0.758 175.259 176.094 -0.128 0.000 1.026 148 V CA -0.662 61.557 62.300 -0.135 0.000 0.856 148 V CB 2.184 33.913 31.823 -0.158 0.000 1.001 148 V HN 0.394 nan 8.190 nan 0.000 0.424 149 V N 6.864 126.694 119.914 -0.141 0.000 2.357 149 V HA 0.650 4.770 4.120 0.000 0.000 0.284 149 V C -0.143 175.868 176.094 -0.139 0.000 1.018 149 V CA -0.224 62.003 62.300 -0.122 0.000 0.841 149 V CB 1.436 33.191 31.823 -0.112 0.000 0.991 149 V HN 0.744 nan 8.190 nan 0.000 0.437 150 M N 3.413 122.954 119.600 -0.098 0.000 2.465 150 M HA 0.417 4.898 4.480 0.000 0.000 0.284 150 M C 0.057 176.378 176.300 0.035 0.000 1.212 150 M CA -0.803 54.468 55.300 -0.048 0.000 0.910 150 M CB 1.431 33.993 32.600 -0.063 0.000 1.725 150 M HN 0.650 nan 8.290 nan 0.000 0.477 151 N N 2.454 121.194 118.700 0.068 0.000 2.686 151 N HA -0.197 4.543 4.740 0.000 0.000 0.261 151 N C -0.798 174.773 175.510 0.101 0.000 1.001 151 N CA 1.488 54.601 53.050 0.106 0.000 0.764 151 N CB -0.903 37.667 38.487 0.137 0.000 0.898 151 N HN 0.749 nan 8.380 nan 0.000 0.544 152 D N -1.773 118.652 120.400 0.042 0.000 2.882 152 D HA -0.189 4.451 4.640 0.000 0.000 0.229 152 D C -0.582 175.765 176.300 0.078 0.000 1.167 152 D CA 1.777 55.804 54.000 0.046 0.000 0.759 152 D CB -1.613 39.273 40.800 0.142 0.000 1.088 152 D HN 0.547 nan 8.370 nan 0.000 0.425 153 T N -0.667 113.892 114.554 0.010 0.000 2.886 153 T HA 0.555 4.905 4.350 0.000 0.000 0.292 153 T C 0.005 174.622 174.700 -0.138 0.000 1.012 153 T CA -0.636 61.414 62.100 -0.084 0.000 0.982 153 T CB 2.654 71.513 68.868 -0.014 0.000 1.018 153 T HN -0.155 nan 8.240 nan 0.000 0.451 154 V N 4.659 124.438 119.914 -0.225 0.000 2.383 154 V HA 0.524 4.644 4.120 0.000 0.000 0.275 154 V C -0.373 175.661 176.094 -0.101 0.000 1.036 154 V CA -0.573 61.644 62.300 -0.139 0.000 0.889 154 V CB 0.674 32.414 31.823 -0.138 0.000 0.985 154 V HN 0.654 nan 8.190 nan 0.000 0.459 155 L N 4.167 125.360 121.223 -0.050 0.000 2.354 155 L HA 0.595 4.936 4.340 0.000 0.000 0.269 155 L C -0.297 176.569 176.870 -0.005 0.000 1.005 155 L CA -0.909 53.919 54.840 -0.019 0.000 0.819 155 L CB 2.167 44.233 42.059 0.013 0.000 1.311 155 L HN 0.769 nan 8.230 nan 0.000 0.423 156 D N 0.260 120.665 120.400 0.008 0.000 2.302 156 D HA 0.251 4.891 4.640 0.000 0.000 0.248 156 D C 1.206 177.510 176.300 0.007 0.000 1.094 156 D CA -0.455 53.543 54.000 -0.004 0.000 0.897 156 D CB 1.705 42.506 40.800 0.002 0.000 1.200 156 D HN 0.613 nan 8.370 nan 0.000 0.429 157 G N 1.658 110.458 108.800 -0.001 0.000 2.479 157 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 157 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 157 G C 1.433 176.379 174.900 0.076 0.000 1.115 157 G CA 0.429 45.551 45.100 0.036 0.000 0.757 157 G HN 0.565 nan 8.290 nan 0.000 0.560 158 R N -0.173 120.358 120.500 0.052 0.000 2.052 158 R HA -0.022 4.319 4.340 0.000 0.000 0.226 158 R C 1.814 178.011 176.300 -0.171 0.000 1.145 158 R CA 1.499 57.524 56.100 -0.124 0.000 0.952 158 R CB -0.220 30.063 30.300 -0.027 0.000 0.847 158 R HN 0.235 nan 8.270 nan 0.000 0.431 159 D N -0.040 120.343 120.400 -0.028 0.000 2.349 159 D HA -0.006 4.634 4.640 0.000 0.000 0.215 159 D C -0.225 176.097 176.300 0.036 0.000 1.016 159 D CA 0.002 54.017 54.000 0.025 0.000 0.870 159 D CB 0.397 41.272 40.800 0.126 0.000 0.917 159 D HN -0.062 nan 8.370 nan 0.000 0.524 160 V N 0.066 120.009 119.914 0.048 0.000 2.637 160 V HA 0.398 4.518 4.120 0.000 0.000 0.296 160 V C 0.062 176.229 176.094 0.123 0.000 1.046 160 V CA 0.571 62.935 62.300 0.107 0.000 1.066 160 V CB 1.287 33.190 31.823 0.133 0.000 0.968 160 V HN 0.147 nan 8.190 nan 0.000 0.483 161 T N 5.340 119.970 114.554 0.126 0.000 2.853 161 T HA 0.325 4.675 4.350 0.000 0.000 0.311 161 T C -0.935 173.685 174.700 -0.133 0.000 1.307 161 T CA -0.780 61.352 62.100 0.053 0.000 1.019 161 T CB 1.461 70.336 68.868 0.012 0.000 1.264 161 T HN 0.827 nan 8.240 nan 0.000 0.497 162 K N 2.337 122.563 120.400 -0.290 0.000 2.292 162 K HA 0.304 4.625 4.320 0.000 0.000 0.290 162 K C 0.948 177.373 176.600 -0.291 0.000 1.083 162 K CA -0.035 55.888 56.287 -0.607 0.000 0.918 162 K CB 0.519 32.748 32.500 -0.450 0.000 1.089 162 K HN 0.621 nan 8.250 nan 0.000 0.473 163 T N 2.682 117.078 114.554 -0.263 0.000 3.035 163 T HA 0.014 4.364 4.350 0.000 0.000 0.259 163 T C 0.137 174.779 174.700 -0.097 0.000 1.078 163 T CA 0.505 62.527 62.100 -0.129 0.000 1.132 163 T CB 0.059 68.876 68.868 -0.085 0.000 0.900 163 T HN 0.593 nan 8.240 nan 0.000 0.480 164 N N 0.075 118.705 118.700 -0.116 0.000 2.225 164 N HA 0.133 4.873 4.740 0.000 0.000 0.298 164 N C 0.994 176.464 175.510 -0.066 0.000 1.076 164 N CA 0.181 53.192 53.050 -0.066 0.000 0.792 164 N CB 2.173 40.637 38.487 -0.040 0.000 1.498 164 N HN 0.164 nan 8.380 nan 0.000 0.474 165 T N -1.258 113.276 114.554 -0.034 0.000 2.929 165 T HA -0.108 4.242 4.350 0.000 0.000 0.271 165 T C 1.340 176.048 174.700 0.013 0.000 1.085 165 T CA 2.017 64.109 62.100 -0.014 0.000 1.125 165 T CB -0.259 68.608 68.868 -0.003 0.000 0.874 165 T HN 0.675 nan 8.240 nan 0.000 0.494 166 T N -3.336 111.227 114.554 0.014 0.000 3.029 166 T HA 0.196 4.546 4.350 0.000 0.000 0.256 166 T C 0.161 174.884 174.700 0.037 0.000 0.914 166 T CA -0.280 61.843 62.100 0.038 0.000 0.880 166 T CB -0.157 68.734 68.868 0.039 0.000 1.246 166 T HN 0.227 nan 8.240 nan 0.000 0.523 167 D N 2.981 123.395 120.400 0.022 0.000 2.425 167 D HA 0.113 4.753 4.640 0.000 0.000 0.247 167 D C 1.845 178.178 176.300 0.056 0.000 1.147 167 D CA 0.241 54.260 54.000 0.032 0.000 0.879 167 D CB 1.852 42.663 40.800 0.019 0.000 1.179 167 D HN 0.171 nan 8.370 nan 0.000 0.456 168 V N 2.573 122.530 119.914 0.071 0.000 2.720 168 V HA -0.075 4.046 4.120 0.000 0.000 0.256 168 V C 1.529 177.703 176.094 0.133 0.000 1.082 168 V CA 1.651 64.013 62.300 0.104 0.000 1.101 168 V CB -0.936 30.940 31.823 0.089 0.000 0.693 168 V HN 0.543 nan 8.190 nan 0.000 0.479 169 A N -0.145 122.737 122.820 0.103 0.000 2.411 169 A HA 0.218 4.539 4.320 0.000 0.000 0.251 169 A C 1.962 179.601 177.584 0.092 0.000 1.317 169 A CA 0.752 52.856 52.037 0.112 0.000 0.904 169 A CB -0.753 18.299 19.000 0.088 0.000 0.993 169 A HN 0.522 nan 8.150 nan 0.000 0.504 170 T N -0.908 113.682 114.554 0.060 0.000 2.881 170 T HA -0.005 4.345 4.350 0.000 0.000 0.270 170 T C 0.122 174.722 174.700 -0.166 0.000 1.068 170 T CA 0.780 62.834 62.100 -0.077 0.000 1.131 170 T CB -0.600 68.159 68.868 -0.183 0.000 0.871 170 T HN 0.287 nan 8.240 nan 0.000 0.479 171 F N 2.189 122.162 119.950 0.040 0.000 2.445 171 F HA 0.537 5.065 4.527 0.000 0.000 0.359 171 F C 0.499 176.316 175.800 0.029 0.000 1.101 171 F CA -0.348 57.672 58.000 0.033 0.000 1.177 171 F CB 0.861 39.878 39.000 0.029 0.000 1.110 171 F HN -0.104 nan 8.300 nan 0.000 0.522 172 K N 1.094 121.575 120.400 0.134 0.000 2.527 172 K HA 0.392 4.712 4.320 0.000 0.000 0.260 172 K C -1.032 175.615 176.600 0.078 0.000 0.937 172 K CA -0.831 55.512 56.287 0.093 0.000 0.826 172 K CB 2.132 34.661 32.500 0.048 0.000 1.359 172 K HN 0.284 nan 8.250 nan 0.000 0.434 173 S N 1.939 117.680 115.700 0.067 0.000 2.592 173 S HA 0.021 4.491 4.470 0.000 0.000 0.305 173 S C 1.405 176.026 174.600 0.035 0.000 1.118 173 S CA -0.616 57.621 58.200 0.061 0.000 1.075 173 S CB 0.265 63.508 63.200 0.072 0.000 1.107 173 S HN 0.542 nan 8.310 nan 0.000 0.503 174 V N 1.219 121.140 119.914 0.011 0.000 2.688 174 V HA -0.177 3.943 4.120 0.000 0.000 0.256 174 V C 1.355 177.401 176.094 -0.080 0.000 1.084 174 V CA 1.560 63.846 62.300 -0.023 0.000 1.103 174 V CB -0.453 31.354 31.823 -0.027 0.000 0.688 174 V HN 0.674 nan 8.190 nan 0.000 0.480 175 N N -1.153 117.473 118.700 -0.124 0.000 2.454 175 N HA 0.112 4.852 4.740 0.000 0.000 0.177 175 N C 1.152 176.326 175.510 -0.560 0.000 1.049 175 N CA 1.149 53.970 53.050 -0.382 0.000 0.887 175 N CB 0.282 38.451 38.487 -0.530 0.000 1.095 175 N HN 0.660 nan 8.380 nan 0.000 0.446 176 Y N 0.260 120.568 120.300 0.013 0.000 2.527 176 Y HA 0.407 4.958 4.550 0.000 0.000 0.247 176 Y C 1.224 177.136 175.900 0.020 0.000 1.138 176 Y CA -0.038 58.072 58.100 0.017 0.000 1.228 176 Y CB 0.861 39.330 38.460 0.014 0.000 1.252 176 Y HN -0.003 nan 8.280 nan 0.000 0.531 177 G N 1.503 110.375 108.800 0.119 0.000 2.756 177 G HA2 -0.150 3.811 3.960 0.000 0.000 0.678 177 G HA3 -0.150 3.811 3.960 0.000 0.000 0.678 177 G C -2.936 171.997 174.900 0.054 0.000 1.349 177 G CA -1.002 44.148 45.100 0.083 0.000 0.847 177 G HN -0.018 nan 8.290 nan 0.000 0.548 178 P HA 0.431 nan 4.420 nan 0.000 0.278 178 P C 1.169 178.413 177.300 -0.092 0.000 1.266 178 P CA -0.645 62.394 63.100 -0.102 0.000 0.807 178 P CB 0.859 32.380 31.700 -0.298 0.000 1.094 179 L N -0.917 120.267 121.223 -0.066 0.000 2.209 179 L HA 0.298 4.638 4.340 0.000 0.000 0.207 179 L C 1.434 178.289 176.870 -0.025 0.000 1.094 179 L CA 0.940 55.822 54.840 0.070 0.000 0.790 179 L CB -0.630 41.577 42.059 0.247 0.000 0.932 179 L HN 0.579 nan 8.230 nan 0.000 0.447 180 G N -1.885 106.711 108.800 -0.340 0.000 2.506 180 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 180 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 180 G C -2.251 172.254 174.900 -0.659 0.000 1.425 180 G CA -0.510 44.286 45.100 -0.507 0.000 0.788 180 G HN -0.207 nan 8.290 nan 0.000 0.490 181 Y N -0.427 119.763 120.300 -0.184 0.000 2.409 181 Y HA 0.637 5.187 4.550 0.000 0.000 0.343 181 Y C 0.543 176.380 175.900 -0.105 0.000 0.973 181 Y CA -0.773 57.263 58.100 -0.107 0.000 1.064 181 Y CB 2.093 40.523 38.460 -0.049 0.000 1.207 181 Y HN 0.371 nan 8.280 nan 0.000 0.452 182 I N 3.569 124.183 120.570 0.075 0.000 2.331 182 I HA 0.297 4.467 4.170 0.000 0.000 0.292 182 I C -0.773 175.442 176.117 0.165 0.000 0.998 182 I CA -0.427 60.898 61.300 0.042 0.000 1.267 182 I CB 0.934 38.908 38.000 -0.044 0.000 1.386 182 I HN 0.620 nan 8.210 nan 0.000 0.476 183 H N 6.424 125.527 119.070 0.055 0.000 2.856 183 H HA 0.273 4.830 4.556 0.001 0.000 0.355 183 H C 0.054 175.437 175.328 0.091 0.000 1.079 183 H CA -0.591 55.508 56.048 0.084 0.000 1.240 183 H CB 0.955 30.753 29.762 0.062 0.000 1.701 183 H HN 0.577 nan 8.280 nan 0.000 0.527 184 N N 3.542 122.051 118.700 -0.319 0.000 2.714 184 N HA -0.196 4.544 4.740 0.000 0.000 0.252 184 N C 1.045 176.554 175.510 -0.001 0.000 1.014 184 N CA 2.055 54.984 53.050 -0.201 0.000 0.735 184 N CB -1.255 37.036 38.487 -0.326 0.000 0.924 184 N HN 1.312 nan 8.380 nan 0.000 0.540 185 G N -1.375 107.468 108.800 0.072 0.000 2.189 185 G HA2 -0.366 3.595 3.960 0.000 0.000 0.267 185 G HA3 -0.366 3.595 3.960 0.000 0.000 0.267 185 G C 0.035 174.945 174.900 0.016 0.000 0.975 185 G CA 1.152 46.289 45.100 0.062 0.000 0.644 185 G HN 0.675 nan 8.290 nan 0.000 0.537 186 K N -0.180 120.237 120.400 0.027 0.000 2.207 186 K HA 0.742 5.062 4.320 0.000 0.000 0.255 186 K C -0.118 176.488 176.600 0.010 0.000 0.941 186 K CA -0.852 55.450 56.287 0.026 0.000 0.825 186 K CB 1.993 34.522 32.500 0.048 0.000 1.119 186 K HN 0.195 nan 8.250 nan 0.000 0.430 187 I N 1.199 121.751 120.570 -0.030 0.000 2.412 187 I HA 0.140 4.310 4.170 0.000 0.000 0.296 187 I C -0.591 175.458 176.117 -0.115 0.000 0.987 187 I CA -0.665 60.547 61.300 -0.147 0.000 1.180 187 I CB 1.605 39.403 38.000 -0.338 0.000 1.340 187 I HN 0.540 nan 8.210 nan 0.000 0.455 188 D N 5.675 126.001 120.400 -0.124 0.000 2.473 188 D HA 0.228 4.868 4.640 0.000 0.000 0.226 188 D C -1.099 175.147 176.300 -0.089 0.000 1.089 188 D CA -0.264 53.721 54.000 -0.025 0.000 0.883 188 D CB 0.315 41.143 40.800 0.047 0.000 1.029 188 D HN 0.139 nan 8.370 nan 0.000 0.517 189 Y N 1.639 121.953 120.300 0.023 0.000 2.319 189 Y HA 0.265 4.815 4.550 0.000 0.000 0.328 189 Y C 1.403 177.312 175.900 0.016 0.000 1.133 189 Y CA 0.203 58.304 58.100 0.002 0.000 1.265 189 Y CB 1.496 39.952 38.460 -0.007 0.000 1.218 189 Y HN 0.369 nan 8.280 nan 0.000 0.508 190 Q N 2.364 122.278 119.800 0.190 0.000 2.064 190 Q HA 0.274 4.615 4.340 0.000 0.000 0.213 190 Q C -0.480 175.583 176.000 0.104 0.000 0.779 190 Q CA -0.138 55.739 55.803 0.123 0.000 1.032 190 Q CB 1.142 29.940 28.738 0.099 0.000 1.203 190 Q HN 0.583 nan 8.270 nan 0.000 0.457 191 R N -0.542 120.032 120.500 0.125 0.000 2.709 191 R HA 0.528 4.868 4.340 0.000 0.000 0.270 191 R C -1.626 174.713 176.300 0.065 0.000 1.038 191 R CA -0.213 55.935 56.100 0.080 0.000 0.872 191 R CB 1.854 32.200 30.300 0.076 0.000 1.259 191 R HN -0.023 nan 8.270 nan 0.000 0.473 192 T N 1.269 115.839 114.554 0.025 0.000 2.982 192 T HA 0.612 4.962 4.350 0.000 0.000 0.321 192 T C -2.760 171.947 174.700 0.013 0.000 1.229 192 T CA -1.544 60.557 62.100 0.002 0.000 1.044 192 T CB 1.284 70.135 68.868 -0.029 0.000 1.184 192 T HN 0.314 nan 8.240 nan 0.000 0.477 193 P HA 0.297 nan 4.420 nan 0.000 0.262 193 P C 0.215 177.532 177.300 0.028 0.000 1.182 193 P CA -0.130 62.985 63.100 0.025 0.000 0.761 193 P CB 0.482 32.228 31.700 0.077 0.000 0.795 194 A N 4.118 126.906 122.820 -0.053 0.000 2.072 194 A HA -0.002 4.318 4.320 0.000 0.000 0.216 194 A C 1.109 178.648 177.584 -0.076 0.000 1.156 194 A CA 0.462 52.458 52.037 -0.068 0.000 0.701 194 A CB -0.155 18.785 19.000 -0.101 0.000 0.816 194 A HN 0.418 nan 8.150 nan 0.000 0.458 195 R N 1.051 121.515 120.500 -0.061 0.000 2.694 195 R HA 0.156 4.496 4.340 0.000 0.000 0.268 195 R C -0.481 175.808 176.300 -0.019 0.000 1.061 195 R CA -0.005 56.064 56.100 -0.052 0.000 1.133 195 R CB 0.387 30.678 30.300 -0.014 0.000 1.020 195 R HN 0.295 nan 8.270 nan 0.000 0.475 196 K N 2.842 123.197 120.400 -0.075 0.000 2.379 196 K HA 0.049 4.370 4.320 0.000 0.000 0.284 196 K C -0.138 176.539 176.600 0.128 0.000 1.044 196 K CA 0.146 56.392 56.287 -0.068 0.000 0.974 196 K CB 0.475 32.942 32.500 -0.055 0.000 0.962 196 K HN 0.630 nan 8.250 nan 0.000 0.474 197 H N -0.513 118.614 119.070 0.095 0.000 2.906 197 H HA 0.353 4.909 4.556 0.000 0.000 0.337 197 H C 0.782 176.107 175.328 -0.005 0.000 1.257 197 H CA -0.256 55.822 56.048 0.050 0.000 1.192 197 H CB 0.302 30.075 29.762 0.018 0.000 1.912 197 H HN 0.666 nan 8.280 nan 0.000 0.573 198 T N -1.506 113.162 114.554 0.190 0.000 12.544 198 T HA -0.393 3.958 4.350 0.000 0.000 0.384 198 T C 1.812 176.504 174.700 -0.013 0.000 1.479 198 T CA 3.173 65.313 62.100 0.068 0.000 2.168 198 T CB -2.237 66.704 68.868 0.123 0.000 2.571 198 T HN 1.306 nan 8.240 nan 0.000 0.480 199 S N 1.742 117.435 115.700 -0.011 0.000 2.474 199 S HA 0.006 4.476 4.470 0.000 0.000 0.235 199 S C 1.264 175.820 174.600 -0.073 0.000 0.997 199 S CA 1.281 59.451 58.200 -0.049 0.000 0.949 199 S CB -0.341 62.838 63.200 -0.035 0.000 0.766 199 S HN 0.714 nan 8.310 nan 0.000 0.517 200 D N 2.152 122.503 120.400 -0.080 0.000 2.340 200 D HA 0.097 4.737 4.640 0.000 0.000 0.220 200 D C 0.894 177.182 176.300 -0.019 0.000 1.039 200 D CA 0.629 54.588 54.000 -0.069 0.000 0.866 200 D CB 0.152 40.884 40.800 -0.113 0.000 0.913 200 D HN 0.674 nan 8.370 nan 0.000 0.523 201 T N -1.774 112.712 114.554 -0.114 0.000 2.902 201 T HA 0.394 4.744 4.350 0.000 0.000 0.283 201 T C -2.172 172.231 174.700 -0.495 0.000 1.009 201 T CA -1.738 60.130 62.100 -0.387 0.000 1.051 201 T CB 2.846 71.493 68.868 -0.369 0.000 0.999 201 T HN -0.231 nan 8.240 nan 0.000 0.474 202 P HA 0.224 nan 4.420 nan 0.000 0.257 202 P C -0.646 176.284 177.300 -0.616 0.000 1.325 202 P CA -0.378 62.353 63.100 -0.616 0.000 0.850 202 P CB -0.269 31.065 31.700 -0.609 0.000 1.324 203 F N 1.324 121.096 119.950 -0.296 0.000 2.424 203 F HA 0.397 4.924 4.527 0.000 0.000 0.356 203 F C 0.766 176.436 175.800 -0.217 0.000 1.110 203 F CA -0.482 57.353 58.000 -0.275 0.000 1.161 203 F CB 0.466 39.239 39.000 -0.379 0.000 1.115 203 F HN -0.176 nan 8.300 nan 0.000 0.507 204 D N 2.251 122.660 120.400 0.015 0.000 2.620 204 D HA 0.376 5.016 4.640 0.000 0.000 0.252 204 D C 0.038 176.341 176.300 0.006 0.000 1.207 204 D CA -0.412 53.576 54.000 -0.020 0.000 0.884 204 D CB 1.661 42.441 40.800 -0.035 0.000 1.262 204 D HN 0.266 nan 8.370 nan 0.000 0.552 205 V N 1.543 121.458 119.914 0.002 0.000 3.483 205 V HA 0.150 4.270 4.120 0.000 0.000 0.301 205 V C 1.723 177.845 176.094 0.047 0.000 1.389 205 V CA 0.608 62.938 62.300 0.050 0.000 1.101 205 V CB -0.267 31.624 31.823 0.114 0.000 0.971 205 V HN 0.478 nan 8.190 nan 0.000 0.434 206 S N 1.313 117.024 115.700 0.019 0.000 2.387 206 S HA -0.172 4.299 4.470 0.000 0.000 0.230 206 S C 1.666 176.278 174.600 0.021 0.000 1.035 206 S CA 1.388 59.597 58.200 0.016 0.000 1.014 206 S CB -0.423 62.777 63.200 0.001 0.000 0.836 206 S HN 0.596 nan 8.310 nan 0.000 0.466 207 K N 0.858 121.270 120.400 0.020 0.000 2.358 207 K HA 0.410 4.731 4.320 0.000 0.000 0.197 207 K C 0.037 176.653 176.600 0.026 0.000 1.025 207 K CA -0.084 56.215 56.287 0.019 0.000 1.104 207 K CB -0.007 32.501 32.500 0.012 0.000 0.855 207 K HN 0.444 nan 8.250 nan 0.000 0.531 208 L N 1.514 122.760 121.223 0.038 0.000 2.319 208 L HA 0.210 4.550 4.340 0.000 0.000 0.280 208 L C 0.831 177.729 176.870 0.046 0.000 1.099 208 L CA 0.005 54.873 54.840 0.046 0.000 0.828 208 L CB 0.483 42.583 42.059 0.068 0.000 1.150 208 L HN 0.122 nan 8.230 nan 0.000 0.442 209 N N 1.784 120.503 118.700 0.031 0.000 2.205 209 N HA 0.046 4.786 4.740 0.000 0.000 0.201 209 N C -0.659 174.858 175.510 0.012 0.000 1.128 209 N CA -0.068 52.994 53.050 0.021 0.000 0.867 209 N CB 0.735 39.228 38.487 0.010 0.000 0.996 209 N HN 0.687 nan 8.380 nan 0.000 0.503 210 E N 0.248 120.459 120.200 0.018 0.000 2.378 210 E HA 0.234 4.584 4.350 0.000 0.000 0.283 210 E C -1.618 174.996 176.600 0.023 0.000 0.979 210 E CA -0.800 55.603 56.400 0.005 0.000 0.795 210 E CB 1.129 30.820 29.700 -0.016 0.000 1.221 210 E HN -0.216 nan 8.360 nan 0.000 0.428 211 L N 1.994 123.232 121.223 0.025 0.000 2.399 211 L HA 0.535 4.875 4.340 0.000 0.000 0.265 211 L C -2.056 174.819 176.870 0.008 0.000 1.089 211 L CA -2.354 52.520 54.840 0.056 0.000 0.802 211 L CB -0.150 41.979 42.059 0.116 0.000 1.180 211 L HN 0.582 nan 8.230 nan 0.000 0.454 212 P HA 0.065 nan 4.420 nan 0.000 0.270 212 P C -0.742 176.517 177.300 -0.069 0.000 1.223 212 P CA -0.265 62.821 63.100 -0.024 0.000 0.785 212 P CB 0.375 32.083 31.700 0.013 0.000 0.923 213 K N 1.743 122.028 120.400 -0.191 0.000 2.262 213 K HA 0.270 4.591 4.320 0.000 0.000 0.288 213 K C -0.720 175.779 176.600 -0.168 0.000 1.090 213 K CA -0.104 55.926 56.287 -0.428 0.000 0.918 213 K CB -0.011 31.877 32.500 -1.020 0.000 1.139 213 K HN 0.179 nan 8.250 nan 0.000 0.462 214 V N 1.899 121.882 119.914 0.114 0.000 2.487 214 V HA 0.546 4.666 4.120 0.000 0.000 0.298 214 V C 0.496 176.815 176.094 0.375 0.000 1.028 214 V CA -0.940 61.532 62.300 0.285 0.000 0.860 214 V CB 1.962 33.899 31.823 0.190 0.000 0.991 214 V HN 0.827 nan 8.190 nan 0.000 0.427 215 G N 4.067 113.062 108.800 0.325 0.000 2.498 215 G HA2 0.818 4.779 3.960 0.000 0.000 0.312 215 G HA3 0.818 4.779 3.960 0.000 0.000 0.312 215 G C -1.127 173.801 174.900 0.048 0.000 1.230 215 G CA -0.730 44.428 45.100 0.096 0.000 0.968 215 G HN 0.596 nan 8.290 nan 0.000 0.481 216 I N 0.695 121.286 120.570 0.035 0.000 2.404 216 I HA 0.429 4.599 4.170 0.000 0.000 0.293 216 I C -0.010 176.131 176.117 0.039 0.000 0.992 216 I CA -1.101 60.227 61.300 0.046 0.000 1.149 216 I CB 1.957 40.010 38.000 0.087 0.000 1.315 216 I HN 0.315 nan 8.210 nan 0.000 0.446 217 V N 2.865 122.800 119.914 0.035 0.000 2.667 217 V HA 0.483 4.603 4.120 0.000 0.000 0.308 217 V C -1.038 175.139 176.094 0.138 0.000 1.048 217 V CA -0.902 61.438 62.300 0.066 0.000 0.928 217 V CB 1.676 33.506 31.823 0.012 0.000 1.004 217 V HN 0.560 nan 8.190 nan 0.000 0.444 218 Y N 2.654 122.993 120.300 0.066 0.000 2.361 218 Y HA 0.575 5.125 4.550 0.001 0.000 0.332 218 Y C 0.138 176.150 175.900 0.185 0.000 1.101 218 Y CA -0.266 57.907 58.100 0.123 0.000 1.137 218 Y CB 1.790 40.331 38.460 0.135 0.000 1.207 218 Y HN 0.858 nan 8.280 nan 0.000 0.463 219 N N 4.215 122.839 118.700 -0.126 0.000 2.362 219 N HA 0.468 5.209 4.740 0.000 0.000 0.298 219 N C -1.753 173.781 175.510 0.040 0.000 1.048 219 N CA -0.426 52.572 53.050 -0.086 0.000 0.858 219 N CB 1.405 39.821 38.487 -0.118 0.000 1.218 219 N HN 0.493 nan 8.380 nan 0.000 0.488 220 Y N -1.036 119.243 120.300 -0.036 0.000 2.725 220 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 220 Y C -0.807 175.053 175.900 -0.066 0.000 1.242 220 Y CA -1.957 56.138 58.100 -0.008 0.000 1.059 220 Y CB 0.214 38.717 38.460 0.072 0.000 1.306 220 Y HN 0.454 nan 8.280 nan 0.000 0.454 221 A N 1.184 124.032 122.820 0.047 0.000 2.498 221 A HA 0.278 4.598 4.320 0.000 0.000 0.239 221 A C 0.567 177.946 177.584 -0.342 0.000 1.068 221 A CA 0.606 52.605 52.037 -0.063 0.000 0.766 221 A CB -0.900 18.131 19.000 0.052 0.000 1.003 221 A HN 1.103 nan 8.150 nan 0.000 0.497 222 N N -1.299 116.999 118.700 -0.671 0.000 2.714 222 N HA -0.176 4.564 4.740 0.000 0.000 0.250 222 N C 0.168 175.050 175.510 -1.047 0.000 1.117 222 N CA 0.622 53.189 53.050 -0.805 0.000 0.719 222 N CB -1.128 37.228 38.487 -0.218 0.000 1.081 222 N HN 1.248 nan 8.380 nan 0.000 0.557 223 A N 0.096 121.902 122.820 -1.690 0.000 2.548 223 A HA 0.328 4.648 4.320 0.000 0.000 0.247 223 A C 0.773 177.952 177.584 -0.675 0.000 1.067 223 A CA 0.652 51.781 52.037 -1.513 0.000 0.757 223 A CB 0.446 18.755 19.000 -1.152 0.000 0.996 223 A HN 0.409 nan 8.150 nan 0.000 0.504 224 S N 0.620 116.146 115.700 -0.290 0.000 2.576 224 S HA 0.250 4.720 4.470 0.000 0.000 0.276 224 S C 0.802 175.392 174.600 -0.018 0.000 1.339 224 S CA 0.056 58.216 58.200 -0.068 0.000 1.039 224 S CB 0.421 63.637 63.200 0.026 0.000 0.902 224 S HN 0.762 nan 8.310 nan 0.000 0.516 225 D N 3.777 124.194 120.400 0.028 0.000 2.342 225 D HA 0.025 4.666 4.640 0.000 0.000 0.221 225 D C 1.370 177.686 176.300 0.026 0.000 1.101 225 D CA -0.136 53.888 54.000 0.039 0.000 0.837 225 D CB -0.092 40.745 40.800 0.062 0.000 0.938 225 D HN 0.351 nan 8.370 nan 0.000 0.508 226 L N 0.827 122.064 121.223 0.024 0.000 1.994 226 L HA 0.023 4.363 4.340 0.000 0.000 0.208 226 L C -0.420 176.453 176.870 0.004 0.000 1.071 226 L CA 1.663 56.513 54.840 0.016 0.000 0.745 226 L CB -1.686 40.384 42.059 0.018 0.000 0.892 226 L HN 0.057 nan 8.230 nan 0.000 0.431 227 P HA -0.170 nan 4.420 nan 0.000 0.216 227 P C 1.414 178.691 177.300 -0.039 0.000 1.150 227 P CA 1.880 64.972 63.100 -0.013 0.000 0.843 227 P CB -0.025 31.686 31.700 0.018 0.000 0.787 228 A N -0.576 122.231 122.820 -0.021 0.000 1.970 228 A HA -0.129 4.191 4.320 0.000 0.000 0.216 228 A C 2.044 179.612 177.584 -0.027 0.000 1.170 228 A CA 1.232 53.248 52.037 -0.034 0.000 0.645 228 A CB -0.697 18.290 19.000 -0.022 0.000 0.816 228 A HN 0.123 nan 8.150 nan 0.000 0.447 229 K N -0.155 120.239 120.400 -0.009 0.000 2.103 229 K HA 0.045 4.365 4.320 0.000 0.000 0.204 229 K C 2.326 178.919 176.600 -0.011 0.000 1.052 229 K CA 0.887 57.175 56.287 0.002 0.000 0.945 229 K CB -0.295 32.214 32.500 0.013 0.000 0.722 229 K HN 0.401 nan 8.250 nan 0.000 0.443 230 A N 1.994 124.796 122.820 -0.029 0.000 1.892 230 A HA -0.177 4.143 4.320 0.000 0.000 0.218 230 A C 2.183 179.722 177.584 -0.075 0.000 1.188 230 A CA 1.449 53.460 52.037 -0.043 0.000 0.631 230 A CB -0.781 18.185 19.000 -0.057 0.000 0.822 230 A HN 0.162 nan 8.150 nan 0.000 0.447 231 L N -0.848 120.283 121.223 -0.153 0.000 2.093 231 L HA -0.140 4.200 4.340 0.000 0.000 0.208 231 L C 2.533 179.381 176.870 -0.037 0.000 1.085 231 L CA 0.892 55.559 54.840 -0.288 0.000 0.755 231 L CB -0.563 41.246 42.059 -0.418 0.000 0.904 231 L HN 0.256 nan 8.230 nan 0.000 0.435 232 V N -0.179 119.735 119.914 0.001 0.000 2.244 232 V HA -0.282 3.838 4.120 0.000 0.000 0.244 232 V C 2.105 178.243 176.094 0.073 0.000 1.042 232 V CA 1.941 64.276 62.300 0.058 0.000 1.006 232 V CB -0.470 31.380 31.823 0.044 0.000 0.641 232 V HN 0.438 nan 8.190 nan 0.000 0.446 233 D N 0.530 120.960 120.400 0.049 0.000 2.228 233 D HA -0.154 4.487 4.640 0.000 0.000 0.203 233 D C 1.857 178.200 176.300 0.072 0.000 0.988 233 D CA 1.639 55.670 54.000 0.051 0.000 0.864 233 D CB -0.141 40.679 40.800 0.034 0.000 0.928 233 D HN 0.492 nan 8.370 nan 0.000 0.469 234 A N -0.270 122.612 122.820 0.104 0.000 2.278 234 A HA 0.403 4.724 4.320 0.000 0.000 0.212 234 A C 1.671 179.378 177.584 0.205 0.000 1.213 234 A CA 0.865 52.998 52.037 0.160 0.000 0.840 234 A CB -0.177 18.946 19.000 0.204 0.000 0.866 234 A HN 0.219 nan 8.150 nan 0.000 0.489 235 G N -1.740 107.164 108.800 0.173 0.000 2.160 235 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 235 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 235 G C -0.071 174.912 174.900 0.138 0.000 1.008 235 G CA 0.143 45.319 45.100 0.127 0.000 0.724 235 G HN 0.385 nan 8.290 nan 0.000 0.514 236 Y N 1.181 121.495 120.300 0.023 0.000 2.712 236 Y HA 0.106 4.657 4.550 0.000 0.000 0.333 236 Y C 1.815 177.735 175.900 0.032 0.000 1.225 236 Y CA 0.457 58.572 58.100 0.025 0.000 1.499 236 Y CB 0.522 38.996 38.460 0.022 0.000 1.288 236 Y HN 0.253 nan 8.280 nan 0.000 0.575 237 D N 1.847 122.269 120.400 0.036 0.000 2.224 237 D HA 0.012 4.652 4.640 0.000 0.000 0.205 237 D C 0.790 177.150 176.300 0.100 0.000 0.965 237 D CA 1.124 55.156 54.000 0.053 0.000 0.852 237 D CB 0.390 41.198 40.800 0.013 0.000 0.947 237 D HN 0.661 nan 8.370 nan 0.000 0.494 238 G N 0.129 109.015 108.800 0.143 0.000 2.659 238 G HA2 0.605 4.566 3.960 0.000 0.000 0.296 238 G HA3 0.605 4.566 3.960 0.000 0.000 0.296 238 G C -1.214 173.780 174.900 0.155 0.000 1.369 238 G CA -0.561 44.621 45.100 0.137 0.000 0.937 238 G HN -0.009 nan 8.290 nan 0.000 0.485 239 I N 1.471 122.086 120.570 0.074 0.000 2.468 239 I HA 0.271 4.442 4.170 0.000 0.000 0.284 239 I C -0.488 175.610 176.117 -0.032 0.000 1.038 239 I CA -0.925 60.389 61.300 0.023 0.000 1.083 239 I CB 2.116 40.101 38.000 -0.024 0.000 1.223 239 I HN 0.082 nan 8.210 nan 0.000 0.443 240 V N 4.316 124.230 119.914 0.001 0.000 2.509 240 V HA 0.280 4.400 4.120 0.000 0.000 0.284 240 V C 0.409 176.466 176.094 -0.061 0.000 1.047 240 V CA -0.273 62.015 62.300 -0.020 0.000 0.952 240 V CB 1.718 33.576 31.823 0.058 0.000 0.988 240 V HN 0.781 nan 8.190 nan 0.000 0.469 241 S N 3.642 119.267 115.700 -0.124 0.000 2.433 241 S HA 0.642 5.112 4.470 0.000 0.000 0.310 241 S C 0.141 174.678 174.600 -0.105 0.000 1.097 241 S CA -0.438 57.678 58.200 -0.140 0.000 1.103 241 S CB 0.918 63.969 63.200 -0.249 0.000 0.992 241 S HN 1.043 nan 8.310 nan 0.000 0.469 242 A N 4.778 127.549 122.820 -0.082 0.000 2.807 242 A HA 0.601 4.921 4.320 0.000 0.000 0.307 242 A C 0.805 178.242 177.584 -0.246 0.000 1.532 242 A CA -0.290 51.672 52.037 -0.124 0.000 1.215 242 A CB -0.704 18.259 19.000 -0.061 0.000 1.127 242 A HN 0.922 nan 8.150 nan 0.000 0.543 243 G N 0.535 109.227 108.800 -0.179 0.000 2.528 243 G HA2 0.508 4.469 3.960 0.000 0.000 0.289 243 G HA3 0.508 4.469 3.960 0.000 0.000 0.289 243 G C 0.201 175.010 174.900 -0.152 0.000 1.192 243 G CA 0.054 45.057 45.100 -0.162 0.000 0.921 243 G HN 1.402 nan 8.290 nan 0.000 0.512 244 V N -0.325 119.529 119.914 -0.100 0.000 2.607 244 V HA 0.761 4.881 4.120 0.000 0.000 0.289 244 V C 1.230 177.306 176.094 -0.031 0.000 1.053 244 V CA 0.311 62.573 62.300 -0.063 0.000 0.996 244 V CB 0.233 32.044 31.823 -0.021 0.000 0.995 244 V HN 2.227 nan 8.190 nan 0.000 0.476 245 G N 3.606 112.393 108.800 -0.021 0.000 2.582 245 G HA2 -0.384 3.577 3.960 0.000 0.000 0.288 245 G HA3 -0.384 3.577 3.960 0.000 0.000 0.288 245 G C 0.447 175.341 174.900 -0.010 0.000 1.247 245 G CA 0.651 45.747 45.100 -0.008 0.000 0.972 245 G HN 1.456 nan 8.290 nan 0.000 0.557 246 N N 2.831 121.532 118.700 0.002 0.000 3.127 246 N HA 0.370 5.110 4.740 0.000 0.000 0.317 246 N C 1.519 177.030 175.510 0.002 0.000 1.242 246 N CA 1.679 54.733 53.050 0.005 0.000 1.203 246 N CB -1.153 37.344 38.487 0.016 0.000 1.462 246 N HN 2.040 nan 8.380 nan 0.000 0.546 247 G N 0.995 109.783 108.800 -0.020 0.000 2.179 247 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 247 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 247 G C 0.143 175.018 174.900 -0.041 0.000 1.010 247 G CA -0.120 44.954 45.100 -0.044 0.000 0.736 247 G HN 0.553 nan 8.290 nan 0.000 0.513 248 N N -0.597 118.097 118.700 -0.010 0.000 2.467 248 N HA 0.585 5.325 4.740 0.000 0.000 0.262 248 N C 0.058 175.575 175.510 0.012 0.000 1.234 248 N CA 0.243 53.313 53.050 0.032 0.000 0.952 248 N CB 0.975 39.491 38.487 0.049 0.000 1.158 248 N HN 0.210 nan 8.380 nan 0.000 0.463 249 L N 1.135 122.412 121.223 0.089 0.000 2.381 249 L HA 0.309 4.649 4.340 0.000 0.000 0.268 249 L C -0.283 176.671 176.870 0.139 0.000 0.997 249 L CA -0.854 54.031 54.840 0.075 0.000 0.818 249 L CB 0.724 42.773 42.059 -0.017 0.000 1.310 249 L HN 0.383 nan 8.230 nan 0.000 0.416 250 Y N 2.774 123.063 120.300 -0.019 0.000 2.620 250 Y HA -0.027 4.524 4.550 0.000 0.000 0.330 250 Y C 1.684 177.595 175.900 0.019 0.000 1.186 250 Y CA -0.200 57.875 58.100 -0.042 0.000 1.467 250 Y CB 0.811 39.185 38.460 -0.143 0.000 1.262 250 Y HN 0.764 nan 8.280 nan 0.000 0.550 251 K N 1.530 121.524 120.400 -0.677 0.000 2.081 251 K HA -0.358 3.962 4.320 0.000 0.000 0.222 251 K C 1.841 178.348 176.600 -0.156 0.000 1.055 251 K CA 2.634 58.664 56.287 -0.429 0.000 0.954 251 K CB -1.069 31.109 32.500 -0.537 0.000 0.732 251 K HN 0.687 nan 8.250 nan 0.000 0.458 252 S N 0.878 116.509 115.700 -0.115 0.000 2.423 252 S HA -0.070 4.400 4.470 0.000 0.000 0.231 252 S C 2.182 176.848 174.600 0.111 0.000 1.014 252 S CA 1.128 59.370 58.200 0.069 0.000 0.965 252 S CB -0.551 62.744 63.200 0.158 0.000 0.785 252 S HN 0.224 nan 8.310 nan 0.000 0.495 253 V N 0.943 120.942 119.914 0.142 0.000 2.323 253 V HA -0.052 4.068 4.120 0.000 0.000 0.244 253 V C 2.100 178.234 176.094 0.067 0.000 1.041 253 V CA 1.714 64.062 62.300 0.080 0.000 1.025 253 V CB -1.106 30.748 31.823 0.051 0.000 0.656 253 V HN 0.435 nan 8.190 nan 0.000 0.451 254 F N 1.778 121.703 119.950 -0.042 0.000 2.063 254 F HA -0.279 4.248 4.527 0.000 0.000 0.298 254 F C 2.246 178.055 175.800 0.014 0.000 1.109 254 F CA 2.265 60.244 58.000 -0.034 0.000 1.212 254 F CB -0.561 38.387 39.000 -0.088 0.000 0.973 254 F HN 0.231 nan 8.300 nan 0.000 0.480 255 D N -0.779 119.806 120.400 0.307 0.000 2.106 255 D HA -0.179 4.461 4.640 0.000 0.000 0.191 255 D C 2.338 178.730 176.300 0.154 0.000 0.997 255 D CA 2.175 56.297 54.000 0.203 0.000 0.834 255 D CB -0.941 39.922 40.800 0.105 0.000 0.956 255 D HN 0.271 nan 8.370 nan 0.000 0.448 256 T N 0.984 115.602 114.554 0.107 0.000 2.746 256 T HA -0.064 4.286 4.350 0.000 0.000 0.267 256 T C 2.123 176.870 174.700 0.079 0.000 1.039 256 T CA 0.544 62.690 62.100 0.077 0.000 1.142 256 T CB -0.185 68.711 68.868 0.047 0.000 0.866 256 T HN 0.115 nan 8.240 nan 0.000 0.444 257 L N 0.538 121.794 121.223 0.055 0.000 2.056 257 L HA -0.029 4.311 4.340 0.000 0.000 0.207 257 L C 3.104 180.133 176.870 0.265 0.000 1.078 257 L CA 1.210 56.069 54.840 0.032 0.000 0.749 257 L CB -0.842 41.067 42.059 -0.251 0.000 0.901 257 L HN 0.239 nan 8.230 nan 0.000 0.433 258 A N 0.003 123.039 122.820 0.360 0.000 1.883 258 A HA -0.232 4.088 4.320 0.000 0.000 0.217 258 A C 2.357 180.076 177.584 0.224 0.000 1.186 258 A CA 2.587 54.816 52.037 0.320 0.000 0.624 258 A CB -1.018 18.146 19.000 0.272 0.000 0.822 258 A HN 0.385 nan 8.150 nan 0.000 0.444 259 T N 0.029 114.688 114.554 0.176 0.000 2.821 259 T HA 0.039 4.389 4.350 0.000 0.000 0.267 259 T C 2.152 176.920 174.700 0.113 0.000 1.046 259 T CA 1.472 63.647 62.100 0.125 0.000 1.139 259 T CB -0.366 68.562 68.868 0.100 0.000 0.871 259 T HN 0.601 nan 8.240 nan 0.000 0.454 260 A N 1.195 124.086 122.820 0.119 0.000 1.968 260 A HA 0.300 4.621 4.320 0.000 0.000 0.217 260 A C 2.600 180.256 177.584 0.121 0.000 1.169 260 A CA 1.538 53.637 52.037 0.103 0.000 0.638 260 A CB -0.916 18.135 19.000 0.085 0.000 0.812 260 A HN 0.483 nan 8.150 nan 0.000 0.446 261 A N 0.033 122.957 122.820 0.173 0.000 1.877 261 A HA -0.148 4.173 4.320 0.000 0.000 0.216 261 A C 2.018 179.676 177.584 0.123 0.000 1.186 261 A CA 2.075 54.223 52.037 0.186 0.000 0.620 261 A CB -0.447 18.736 19.000 0.306 0.000 0.822 261 A HN 0.389 nan 8.150 nan 0.000 0.443 262 K N -0.124 120.341 120.400 0.109 0.000 2.286 262 K HA -0.101 4.220 4.320 0.000 0.000 0.203 262 K C 1.472 178.109 176.600 0.062 0.000 1.045 262 K CA 1.641 57.971 56.287 0.072 0.000 0.935 262 K CB -0.329 32.211 32.500 0.066 0.000 0.737 262 K HN 0.709 nan 8.250 nan 0.000 0.460 263 T N -4.091 110.505 114.554 0.070 0.000 3.223 263 T HA 0.377 4.728 4.350 0.000 0.000 0.259 263 T C 1.161 175.898 174.700 0.061 0.000 1.015 263 T CA 0.108 62.244 62.100 0.059 0.000 0.908 263 T CB 0.559 69.462 68.868 0.059 0.000 1.054 263 T HN 0.266 nan 8.240 nan 0.000 0.567 264 G N 1.097 109.937 108.800 0.066 0.000 2.284 264 G HA2 -0.265 3.695 3.960 0.000 0.000 0.230 264 G HA3 -0.265 3.695 3.960 0.000 0.000 0.230 264 G C 0.322 175.269 174.900 0.077 0.000 1.021 264 G CA -0.130 45.010 45.100 0.066 0.000 0.619 264 G HN 0.704 nan 8.290 nan 0.000 0.510 265 T N 2.303 116.908 114.554 0.085 0.000 2.905 265 T HA 0.442 4.793 4.350 0.000 0.000 0.299 265 T C 0.770 175.528 174.700 0.098 0.000 1.024 265 T CA 0.711 62.866 62.100 0.092 0.000 1.151 265 T CB 1.220 70.145 68.868 0.094 0.000 0.987 265 T HN 1.449 nan 8.240 nan 0.000 0.535 266 A N 3.883 126.758 122.820 0.092 0.000 2.354 266 A HA 0.517 4.838 4.320 0.000 0.000 0.281 266 A C -0.045 177.571 177.584 0.053 0.000 1.174 266 A CA -0.557 51.533 52.037 0.088 0.000 0.828 266 A CB 0.268 19.326 19.000 0.098 0.000 1.099 266 A HN 0.693 nan 8.150 nan 0.000 0.516 267 V N 4.581 124.515 119.914 0.034 0.000 2.378 267 V HA 0.343 4.464 4.120 0.000 0.000 0.288 267 V C -0.280 175.690 176.094 -0.206 0.000 1.016 267 V CA -0.440 61.789 62.300 -0.118 0.000 0.840 267 V CB 1.375 33.058 31.823 -0.234 0.000 0.994 267 V HN 0.635 nan 8.190 nan 0.000 0.431 268 V N 5.929 125.703 119.914 -0.233 0.000 2.435 268 V HA 0.517 4.637 4.120 0.000 0.000 0.290 268 V C 0.170 176.086 176.094 -0.296 0.000 1.030 268 V CA -0.824 61.304 62.300 -0.287 0.000 0.881 268 V CB 1.919 33.572 31.823 -0.283 0.000 0.983 268 V HN 0.769 nan 8.190 nan 0.000 0.445 269 R N 2.596 122.921 120.500 -0.293 0.000 2.229 269 R HA 0.596 4.936 4.340 0.000 0.000 0.332 269 R C -0.079 176.130 176.300 -0.152 0.000 0.989 269 R CA -0.054 55.894 56.100 -0.253 0.000 0.842 269 R CB 1.633 31.793 30.300 -0.233 0.000 1.119 269 R HN 0.750 nan 8.270 nan 0.000 0.456 270 S N 1.003 116.635 115.700 -0.114 0.000 2.786 270 S HA 0.596 5.067 4.470 0.000 0.000 0.302 270 S C -0.739 173.824 174.600 -0.062 0.000 1.080 270 S CA -0.509 57.659 58.200 -0.052 0.000 0.925 270 S CB 1.735 64.931 63.200 -0.006 0.000 1.325 270 S HN 0.442 nan 8.310 nan 0.000 0.576 271 S N -0.566 115.110 115.700 -0.040 0.000 2.564 271 S HA 0.441 4.912 4.470 0.000 0.000 0.274 271 S C 0.217 174.785 174.600 -0.053 0.000 1.124 271 S CA -0.733 57.432 58.200 -0.058 0.000 0.869 271 S CB 1.323 64.503 63.200 -0.033 0.000 1.105 271 S HN 0.740 nan 8.310 nan 0.000 0.472 272 R N 2.082 122.522 120.500 -0.100 0.000 2.310 272 R HA 0.179 4.519 4.340 0.000 0.000 0.202 272 R C -0.392 175.909 176.300 0.002 0.000 0.933 272 R CA 0.224 56.289 56.100 -0.059 0.000 1.054 272 R CB -0.769 29.400 30.300 -0.219 0.000 0.985 272 R HN 0.383 nan 8.270 nan 0.000 0.489 273 V N 5.049 124.955 119.914 -0.013 0.000 2.439 273 V HA 0.082 4.202 4.120 0.000 0.000 0.271 273 V C -0.978 175.118 176.094 0.004 0.000 1.040 273 V CA -1.193 61.107 62.300 -0.000 0.000 1.002 273 V CB 1.318 33.136 31.823 -0.008 0.000 1.000 273 V HN 0.186 nan 8.190 nan 0.000 0.477 274 P HA -0.105 nan 4.420 nan 0.000 0.218 274 P C 0.555 177.850 177.300 -0.008 0.000 1.146 274 P CA 1.365 64.467 63.100 0.004 0.000 0.813 274 P CB 0.103 31.804 31.700 0.002 0.000 0.778 275 T N -5.057 109.487 114.554 -0.016 0.000 2.883 275 T HA 0.641 4.991 4.350 0.000 0.000 0.296 275 T C -0.049 174.630 174.700 -0.034 0.000 1.117 275 T CA -0.094 61.986 62.100 -0.033 0.000 1.006 275 T CB 2.067 70.908 68.868 -0.046 0.000 1.191 275 T HN 0.337 nan 8.240 nan 0.000 0.508 276 G N -0.039 108.729 108.800 -0.053 0.000 2.690 276 G HA2 0.453 4.413 3.960 0.000 0.000 0.686 276 G HA3 0.453 4.413 3.960 0.000 0.000 0.686 276 G C -0.199 174.695 174.900 -0.010 0.000 1.277 276 G CA -0.340 44.736 45.100 -0.040 0.000 0.799 276 G HN 1.679 nan 8.290 nan 0.000 0.613 277 A N 0.532 123.356 122.820 0.007 0.000 2.316 277 A HA 0.818 5.138 4.320 0.000 0.000 0.284 277 A C 0.749 178.349 177.584 0.027 0.000 1.115 277 A CA 0.586 52.644 52.037 0.035 0.000 0.812 277 A CB 0.908 19.944 19.000 0.060 0.000 1.064 277 A HN 1.536 nan 8.150 nan 0.000 0.489 278 T N 2.509 117.080 114.554 0.029 0.000 2.739 278 T HA 0.449 4.799 4.350 0.000 0.000 0.298 278 T C 0.705 175.421 174.700 0.027 0.000 0.929 278 T CA 0.329 62.438 62.100 0.015 0.000 1.014 278 T CB -0.212 68.653 68.868 -0.005 0.000 0.914 278 T HN 0.914 nan 8.240 nan 0.000 0.509 279 T N 2.171 116.744 114.554 0.031 0.000 2.912 279 T HA 0.554 4.904 4.350 0.000 0.000 0.280 279 T C -0.068 174.659 174.700 0.044 0.000 0.989 279 T CA -1.101 61.023 62.100 0.040 0.000 0.995 279 T CB 1.070 69.962 68.868 0.039 0.000 1.077 279 T HN 0.536 nan 8.240 nan 0.000 0.531 280 Q N -0.079 119.751 119.800 0.049 0.000 2.195 280 Q HA 0.402 4.743 4.340 0.000 0.000 0.250 280 Q C -0.970 175.062 176.000 0.053 0.000 0.988 280 Q CA -1.002 54.836 55.803 0.058 0.000 0.911 280 Q CB 0.676 29.448 28.738 0.057 0.000 1.258 280 Q HN 0.776 nan 8.270 nan 0.000 0.475 281 D N -0.777 119.657 120.400 0.056 0.000 2.767 281 D HA -0.166 4.475 4.640 0.000 0.000 0.239 281 D C -0.452 175.875 176.300 0.045 0.000 1.103 281 D CA 1.095 55.123 54.000 0.047 0.000 0.710 281 D CB -1.363 39.459 40.800 0.037 0.000 1.084 281 D HN 0.679 nan 8.370 nan 0.000 0.435 282 A N -0.022 122.831 122.820 0.055 0.000 2.446 282 A HA 0.448 4.768 4.320 0.000 0.000 0.199 282 A C 1.293 178.911 177.584 0.057 0.000 1.677 282 A CA -0.037 52.030 52.037 0.049 0.000 1.600 282 A CB 0.528 19.557 19.000 0.047 0.000 1.583 282 A HN 0.012 nan 8.150 nan 0.000 0.551 283 E N -0.565 119.677 120.200 0.070 0.000 2.389 283 E HA 0.240 4.590 4.350 0.000 0.000 0.199 283 E C -0.682 175.991 176.600 0.122 0.000 0.978 283 E CA 0.110 56.555 56.400 0.075 0.000 0.912 283 E CB 0.829 30.565 29.700 0.060 0.000 0.907 283 E HN 0.262 nan 8.360 nan 0.000 0.494 284 V N 2.278 122.291 119.914 0.165 0.000 2.427 284 V HA 0.108 4.229 4.120 0.000 0.000 0.286 284 V C -0.316 175.920 176.094 0.236 0.000 1.034 284 V CA -0.742 61.715 62.300 0.263 0.000 0.893 284 V CB 1.446 33.461 31.823 0.320 0.000 0.982 284 V HN 0.007 nan 8.190 nan 0.000 0.452 285 D N 3.395 123.971 120.400 0.294 0.000 2.494 285 D HA 0.124 4.764 4.640 0.000 0.000 0.217 285 D C 0.974 177.415 176.300 0.235 0.000 1.153 285 D CA -0.126 53.990 54.000 0.192 0.000 0.954 285 D CB 0.589 41.456 40.800 0.112 0.000 1.034 285 D HN 0.501 nan 8.370 nan 0.000 0.518 286 D N 2.525 123.041 120.400 0.192 0.000 2.116 286 D HA -0.221 4.419 4.640 0.000 0.000 0.193 286 D C 1.783 178.130 176.300 0.078 0.000 0.998 286 D CA 1.455 55.567 54.000 0.187 0.000 0.836 286 D CB 0.037 40.932 40.800 0.158 0.000 0.951 286 D HN 0.551 nan 8.370 nan 0.000 0.449 287 A N 1.236 124.073 122.820 0.029 0.000 1.892 287 A HA -0.251 4.070 4.320 0.000 0.000 0.218 287 A C 2.090 179.604 177.584 -0.118 0.000 1.188 287 A CA 2.147 54.169 52.037 -0.025 0.000 0.631 287 A CB -0.653 18.334 19.000 -0.021 0.000 0.822 287 A HN 0.225 nan 8.150 nan 0.000 0.447 288 K N -2.163 118.109 120.400 -0.212 0.000 2.281 288 K HA -0.184 4.136 4.320 0.000 0.000 0.203 288 K C 1.156 177.340 176.600 -0.693 0.000 1.046 288 K CA 1.760 57.775 56.287 -0.454 0.000 0.938 288 K CB -0.210 31.917 32.500 -0.621 0.000 0.737 288 K HN 0.631 nan 8.250 nan 0.000 0.458 289 Y N -1.452 118.679 120.300 -0.281 0.000 2.483 289 Y HA 0.265 4.815 4.550 0.000 0.000 0.258 289 Y C 1.228 176.890 175.900 -0.396 0.000 1.083 289 Y CA 0.216 57.999 58.100 -0.527 0.000 1.283 289 Y CB 1.183 38.868 38.460 -1.291 0.000 1.178 289 Y HN 0.178 nan 8.280 nan 0.000 0.515 290 G N 0.266 109.021 108.800 -0.075 0.000 2.171 290 G HA2 -0.245 3.716 3.960 0.000 0.000 0.238 290 G HA3 -0.245 3.716 3.960 0.000 0.000 0.238 290 G C -0.360 174.685 174.900 0.242 0.000 1.039 290 G CA -0.390 44.746 45.100 0.061 0.000 0.759 290 G HN 0.055 nan 8.290 nan 0.000 0.501 291 F N -0.708 119.269 119.950 0.045 0.000 2.403 291 F HA 0.758 5.286 4.527 0.000 0.000 0.326 291 F C 0.669 176.437 175.800 -0.053 0.000 1.081 291 F CA -2.112 55.872 58.000 -0.027 0.000 1.041 291 F CB 1.904 40.871 39.000 -0.055 0.000 1.234 291 F HN -0.027 nan 8.300 nan 0.000 0.503 292 V N 1.571 121.507 119.914 0.036 0.000 2.540 292 V HA 0.675 4.796 4.120 0.000 0.000 0.302 292 V C -0.207 175.773 176.094 -0.190 0.000 1.035 292 V CA -1.217 61.014 62.300 -0.114 0.000 0.873 292 V CB 1.451 33.101 31.823 -0.288 0.000 0.992 292 V HN 0.886 nan 8.190 nan 0.000 0.428 293 A N 2.971 125.720 122.820 -0.118 0.000 2.366 293 A HA 0.511 4.832 4.320 0.000 0.000 0.272 293 A C 1.245 178.742 177.584 -0.147 0.000 1.135 293 A CA 0.315 52.298 52.037 -0.090 0.000 0.804 293 A CB 0.722 19.720 19.000 -0.004 0.000 1.064 293 A HN 1.199 nan 8.150 nan 0.000 0.499 294 S N 2.539 118.168 115.700 -0.118 0.000 2.489 294 S HA 0.366 4.836 4.470 0.000 0.000 0.228 294 S C 1.303 176.015 174.600 0.185 0.000 0.995 294 S CA 1.027 59.225 58.200 -0.005 0.000 0.934 294 S CB -0.816 62.412 63.200 0.048 0.000 0.771 294 S HN 2.624 nan 8.310 nan 0.000 0.522 295 G N 1.393 110.260 108.800 0.112 0.000 2.498 295 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 295 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 295 G C 0.626 175.591 174.900 0.110 0.000 1.170 295 G CA 0.740 45.917 45.100 0.129 0.000 0.944 295 G HN 1.151 nan 8.290 nan 0.000 0.567 296 T N -0.278 114.351 114.554 0.125 0.000 3.169 296 T HA 0.488 4.838 4.350 0.000 0.000 0.250 296 T C 1.166 175.905 174.700 0.065 0.000 1.111 296 T CA 0.530 62.685 62.100 0.091 0.000 1.010 296 T CB -0.178 68.768 68.868 0.129 0.000 0.984 296 T HN 0.590 nan 8.240 nan 0.000 0.537 297 L N 3.904 125.181 121.223 0.089 0.000 2.385 297 L HA 0.280 4.620 4.340 0.000 0.000 0.281 297 L C 0.680 177.592 176.870 0.069 0.000 1.106 297 L CA -0.816 54.058 54.840 0.056 0.000 0.856 297 L CB -0.091 42.054 42.059 0.143 0.000 1.186 297 L HN 0.397 nan 8.230 nan 0.000 0.453 298 N N 5.059 123.780 118.700 0.034 0.000 2.231 298 N HA 0.037 4.777 4.740 0.000 0.000 0.223 298 N C -2.076 173.483 175.510 0.082 0.000 1.329 298 N CA -1.080 52.000 53.050 0.050 0.000 0.889 298 N CB -0.134 38.378 38.487 0.041 0.000 1.125 298 N HN 0.151 nan 8.380 nan 0.000 0.447 299 P HA -0.210 nan 4.420 nan 0.000 0.215 299 P C 1.326 178.711 177.300 0.141 0.000 1.153 299 P CA 1.760 64.921 63.100 0.102 0.000 0.853 299 P CB -0.055 31.704 31.700 0.097 0.000 0.788 300 Q N 0.284 120.172 119.800 0.147 0.000 2.172 300 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 300 Q C 1.675 177.815 176.000 0.233 0.000 0.964 300 Q CA 1.548 57.465 55.803 0.191 0.000 0.855 300 Q CB -0.870 27.979 28.738 0.185 0.000 0.918 300 Q HN 0.278 nan 8.270 nan 0.000 0.444 301 K N 0.905 121.413 120.400 0.181 0.000 2.103 301 K HA 0.083 4.404 4.320 0.000 0.000 0.204 301 K C 2.160 178.934 176.600 0.290 0.000 1.052 301 K CA 0.999 57.403 56.287 0.194 0.000 0.945 301 K CB -0.091 32.352 32.500 -0.096 0.000 0.722 301 K HN 0.279 nan 8.250 nan 0.000 0.443 302 A N 1.569 124.542 122.820 0.254 0.000 2.121 302 A HA -0.130 4.190 4.320 0.000 0.000 0.218 302 A C 2.019 179.816 177.584 0.356 0.000 1.154 302 A CA 0.989 53.256 52.037 0.384 0.000 0.679 302 A CB -0.357 18.858 19.000 0.359 0.000 0.795 302 A HN 0.210 nan 8.150 nan 0.000 0.458 303 R N -0.529 120.139 120.500 0.280 0.000 2.119 303 R HA -0.011 4.329 4.340 0.000 0.000 0.222 303 R C 1.701 178.158 176.300 0.261 0.000 1.088 303 R CA 1.344 57.601 56.100 0.262 0.000 0.984 303 R CB -0.284 30.168 30.300 0.253 0.000 0.884 303 R HN 0.259 nan 8.270 nan 0.000 0.447 304 V N 1.471 121.545 119.914 0.266 0.000 2.216 304 V HA -0.259 3.861 4.120 0.000 0.000 0.243 304 V C 2.280 178.342 176.094 -0.054 0.000 1.044 304 V CA 1.772 64.156 62.300 0.140 0.000 0.995 304 V CB -0.616 31.254 31.823 0.079 0.000 0.633 304 V HN 0.337 nan 8.190 nan 0.000 0.446 305 L N -0.356 120.821 121.223 -0.077 0.000 2.043 305 L HA -0.201 4.139 4.340 0.000 0.000 0.212 305 L C 2.199 178.934 176.870 -0.225 0.000 1.075 305 L CA 2.046 56.677 54.840 -0.348 0.000 0.752 305 L CB -0.817 40.932 42.059 -0.516 0.000 0.891 305 L HN 0.354 nan 8.230 nan 0.000 0.432 306 L N -0.833 120.467 121.223 0.129 0.000 2.046 306 L HA -0.224 4.116 4.340 0.000 0.000 0.208 306 L C 2.492 179.429 176.870 0.112 0.000 1.077 306 L CA 1.723 56.720 54.840 0.263 0.000 0.747 306 L CB -0.664 41.601 42.059 0.342 0.000 0.896 306 L HN 0.413 nan 8.230 nan 0.000 0.432 307 Q N -0.747 119.103 119.800 0.084 0.000 2.061 307 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 307 Q C 2.286 178.277 176.000 -0.015 0.000 0.984 307 Q CA 2.182 58.027 55.803 0.070 0.000 0.846 307 Q CB -0.299 28.523 28.738 0.139 0.000 0.902 307 Q HN 0.544 nan 8.270 nan 0.000 0.421 308 L N -0.136 120.971 121.223 -0.194 0.000 1.994 308 L HA -0.189 4.152 4.340 0.000 0.000 0.208 308 L C 2.563 179.304 176.870 -0.215 0.000 1.071 308 L CA 0.972 55.540 54.840 -0.452 0.000 0.745 308 L CB -0.717 40.578 42.059 -1.273 0.000 0.892 308 L HN 0.229 nan 8.230 nan 0.000 0.431 309 A N 0.219 122.959 122.820 -0.134 0.000 1.917 309 A HA -0.227 4.093 4.320 0.000 0.000 0.219 309 A C 2.190 179.871 177.584 0.162 0.000 1.182 309 A CA 1.673 53.819 52.037 0.182 0.000 0.633 309 A CB -0.932 18.202 19.000 0.223 0.000 0.819 309 A HN 0.407 nan 8.150 nan 0.000 0.448 310 L N 0.202 121.489 121.223 0.106 0.000 2.549 310 L HA -0.107 4.234 4.340 0.000 0.000 0.230 310 L C 2.265 179.182 176.870 0.078 0.000 1.162 310 L CA 1.383 56.279 54.840 0.093 0.000 0.834 310 L CB -0.428 41.678 42.059 0.080 0.000 0.947 310 L HN 0.684 nan 8.230 nan 0.000 0.452 311 T N -5.417 109.190 114.554 0.088 0.000 3.086 311 T HA 0.090 4.440 4.350 0.000 0.000 0.250 311 T C 1.377 176.133 174.700 0.093 0.000 1.074 311 T CA -0.098 62.052 62.100 0.083 0.000 0.988 311 T CB 0.420 69.339 68.868 0.085 0.000 0.988 311 T HN 0.227 nan 8.240 nan 0.000 0.530 312 Q N 0.246 120.112 119.800 0.111 0.000 2.527 312 Q HA 0.288 4.628 4.340 0.000 0.000 0.252 312 Q C 0.729 176.773 176.000 0.072 0.000 0.827 312 Q CA 0.586 56.439 55.803 0.083 0.000 0.979 312 Q CB 1.087 29.880 28.738 0.093 0.000 1.248 312 Q HN 0.492 nan 8.270 nan 0.000 0.578 313 T N -0.615 113.996 114.554 0.095 0.000 2.841 313 T HA 0.507 4.857 4.350 0.000 0.000 0.296 313 T C -0.705 174.050 174.700 0.092 0.000 1.166 313 T CA -0.352 61.800 62.100 0.086 0.000 1.007 313 T CB 1.880 70.805 68.868 0.095 0.000 1.253 313 T HN -0.049 nan 8.240 nan 0.000 0.511 314 K N 0.277 120.725 120.400 0.081 0.000 2.481 314 K HA 0.230 4.551 4.320 0.000 0.000 0.210 314 K C -0.577 176.072 176.600 0.082 0.000 1.161 314 K CA -0.195 56.140 56.287 0.080 0.000 1.023 314 K CB 0.591 33.129 32.500 0.064 0.000 0.971 314 K HN 0.577 nan 8.250 nan 0.000 0.577 315 D N 1.454 121.902 120.400 0.080 0.000 2.371 315 D HA 0.044 4.685 4.640 0.000 0.000 0.256 315 D C -1.849 174.505 176.300 0.091 0.000 1.193 315 D CA -1.930 52.115 54.000 0.075 0.000 0.881 315 D CB 1.396 42.236 40.800 0.066 0.000 1.143 315 D HN -0.180 nan 8.370 nan 0.000 0.473 316 P HA -0.205 nan 4.420 nan 0.000 0.215 316 P C 1.196 178.551 177.300 0.092 0.000 1.157 316 P CA 1.081 64.235 63.100 0.091 0.000 0.874 316 P CB 0.203 31.952 31.700 0.081 0.000 0.790 317 Q N -0.660 119.187 119.800 0.078 0.000 2.119 317 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 317 Q C 2.250 178.309 176.000 0.098 0.000 0.972 317 Q CA 1.585 57.434 55.803 0.077 0.000 0.847 317 Q CB -0.634 28.137 28.738 0.055 0.000 0.903 317 Q HN 0.442 nan 8.270 nan 0.000 0.433 318 Q N -0.046 119.815 119.800 0.101 0.000 2.079 318 Q HA -0.053 4.288 4.340 0.000 0.000 0.200 318 Q C 2.147 178.251 176.000 0.174 0.000 0.974 318 Q CA 0.917 56.790 55.803 0.117 0.000 0.840 318 Q CB -0.030 28.767 28.738 0.098 0.000 0.898 318 Q HN 0.351 nan 8.270 nan 0.000 0.430 319 I N 0.339 121.025 120.570 0.193 0.000 2.361 319 I HA -0.293 3.877 4.170 0.000 0.000 0.251 319 I C 2.395 178.737 176.117 0.376 0.000 1.133 319 I CA 0.984 62.459 61.300 0.291 0.000 1.413 319 I CB -0.100 38.047 38.000 0.244 0.000 1.073 319 I HN 0.266 nan 8.210 nan 0.000 0.424 320 Q N 0.998 120.936 119.800 0.230 0.000 2.083 320 Q HA -0.229 4.111 4.340 0.000 0.000 0.198 320 Q C 2.214 178.357 176.000 0.239 0.000 0.969 320 Q CA 1.475 57.400 55.803 0.204 0.000 0.838 320 Q CB -0.303 28.500 28.738 0.108 0.000 0.900 320 Q HN 0.428 nan 8.270 nan 0.000 0.436 321 Q N 0.106 120.018 119.800 0.186 0.000 2.224 321 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 321 Q C 1.880 177.986 176.000 0.177 0.000 0.970 321 Q CA 1.339 57.228 55.803 0.142 0.000 0.865 321 Q CB -0.156 28.640 28.738 0.097 0.000 0.922 321 Q HN 0.601 nan 8.270 nan 0.000 0.445 322 I N 0.113 120.853 120.570 0.284 0.000 2.252 322 I HA -0.223 3.947 4.170 0.000 0.000 0.245 322 I C 1.748 178.047 176.117 0.303 0.000 1.102 322 I CA 0.999 62.529 61.300 0.384 0.000 1.385 322 I CB -0.252 37.996 38.000 0.413 0.000 1.064 322 I HN 0.065 nan 8.210 nan 0.000 0.414 323 F N 0.750 120.819 119.950 0.199 0.000 2.451 323 F HA -0.105 4.422 4.527 0.000 0.000 0.299 323 F C 1.925 177.784 175.800 0.097 0.000 1.101 323 F CA 1.229 59.325 58.000 0.160 0.000 1.436 323 F CB -0.613 38.463 39.000 0.128 0.000 1.074 323 F HN 0.151 nan 8.300 nan 0.000 0.553 324 N N -1.051 117.770 118.700 0.202 0.000 2.336 324 N HA -0.012 4.729 4.740 0.000 0.000 0.189 324 N C 1.360 176.844 175.510 -0.042 0.000 1.113 324 N CA 0.126 53.226 53.050 0.084 0.000 0.858 324 N CB 0.183 38.710 38.487 0.067 0.000 0.970 324 N HN 0.422 nan 8.380 nan 0.000 0.471 325 Q N -0.807 118.904 119.800 -0.148 0.000 2.477 325 Q HA 0.134 4.475 4.340 0.000 0.000 0.252 325 Q C -0.282 175.356 176.000 -0.603 0.000 0.869 325 Q CA 0.356 55.882 55.803 -0.463 0.000 0.969 325 Q CB 0.681 28.929 28.738 -0.816 0.000 1.144 325 Q HN 0.202 nan 8.270 nan 0.000 0.577 326 Y N 0.000 120.323 120.300 0.038 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 326 Y CA 0.000 58.138 58.100 0.064 0.000 1.940 326 Y CB 0.000 38.525 38.460 0.109 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758