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 3dbv_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDTGXGANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.569 177.584 -0.025 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 1 V N 3.024 122.919 119.914 -0.032 0.000 2.481 1 V HA 0.502 4.622 4.120 -0.001 0.000 0.286 1 V C -0.437 175.635 176.094 -0.036 0.000 1.042 1 V CA -0.608 61.673 62.300 -0.031 0.000 0.928 1 V CB 1.237 33.037 31.823 -0.037 0.000 0.986 1 V HN 0.406 nan 8.190 nan 0.000 0.462 2 K N 4.891 125.276 120.400 -0.024 0.000 2.298 2 K HA 0.551 4.871 4.320 -0.001 0.000 0.280 2 K C -0.911 175.661 176.600 -0.047 0.000 1.032 2 K CA -0.312 55.963 56.287 -0.020 0.000 0.958 2 K CB 1.579 34.085 32.500 0.010 0.000 0.978 2 K HN 0.562 nan 8.250 nan 0.000 0.472 3 V N 1.015 120.896 119.914 -0.055 0.000 2.962 3 V HA 0.585 4.705 4.120 -0.001 0.000 0.313 3 V C 0.121 176.159 176.094 -0.094 0.000 1.099 3 V CA -0.905 61.332 62.300 -0.106 0.000 0.971 3 V CB 2.248 34.009 31.823 -0.104 0.000 1.028 3 V HN 0.962 nan 8.190 nan 0.000 0.430 4 G N 2.010 110.662 108.800 -0.247 0.000 2.481 4 G HA2 0.792 4.752 3.960 -0.001 0.000 0.315 4 G HA3 0.792 4.752 3.960 -0.001 0.000 0.315 4 G C -1.434 173.323 174.900 -0.238 0.000 1.231 4 G CA -0.588 44.351 45.100 -0.270 0.000 0.968 4 G HN 0.563 nan 8.290 nan 0.000 0.482 5 I N 1.246 121.835 120.570 0.032 0.000 2.406 5 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 5 I C -0.755 175.503 176.117 0.234 0.000 0.999 5 I CA -0.855 60.525 61.300 0.132 0.000 1.124 5 I CB 2.234 40.432 38.000 0.330 0.000 1.289 5 I HN 0.298 nan 8.210 nan 0.000 0.441 6 N N 4.847 123.667 118.700 0.201 0.000 2.546 6 N HA 0.578 5.318 4.740 -0.001 0.000 0.238 6 N C -0.312 175.381 175.510 0.304 0.000 0.984 6 N CA 0.056 53.309 53.050 0.339 0.000 0.935 6 N CB 1.187 39.929 38.487 0.424 0.000 1.122 6 N HN 0.833 nan 8.380 nan 0.000 0.510 7 G N 2.907 111.890 108.800 0.306 0.000 2.826 7 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.623 7 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.623 7 G C -0.561 174.525 174.900 0.310 0.000 1.127 7 G CA -0.839 44.421 45.100 0.267 0.000 1.165 7 G HN 0.459 nan 8.290 nan 0.000 0.504 8 F N 3.155 123.168 119.950 0.106 0.000 2.668 8 F HA 0.449 4.976 4.527 -0.000 0.000 0.365 8 F C 1.362 177.207 175.800 0.074 0.000 1.165 8 F CA 0.157 58.205 58.000 0.080 0.000 1.344 8 F CB -0.228 38.800 39.000 0.048 0.000 1.658 8 F HN 0.580 nan 8.300 nan 0.000 0.620 9 G N 0.936 109.792 108.800 0.093 0.000 2.531 9 G HA2 0.128 4.087 3.960 -0.001 0.000 0.253 9 G HA3 0.128 4.087 3.960 -0.001 0.000 0.253 9 G C 1.153 176.046 174.900 -0.011 0.000 1.439 9 G CA -0.423 44.706 45.100 0.048 0.000 1.056 9 G HN 0.135 nan 8.290 nan 0.000 0.555 10 R N -0.810 119.710 120.500 0.034 0.000 2.096 10 R HA -0.089 4.250 4.340 -0.001 0.000 0.240 10 R C 2.402 178.729 176.300 0.045 0.000 1.139 10 R CA 0.912 57.041 56.100 0.049 0.000 0.952 10 R CB -0.882 29.469 30.300 0.085 0.000 0.854 10 R HN 0.416 nan 8.270 nan 0.000 0.436 11 I N -0.252 120.358 120.570 0.067 0.000 2.233 11 I HA -0.094 4.075 4.170 -0.001 0.000 0.243 11 I C 2.408 178.564 176.117 0.065 0.000 1.093 11 I CA 1.540 62.900 61.300 0.100 0.000 1.380 11 I CB -1.724 36.362 38.000 0.144 0.000 1.067 11 I HN 0.208 nan 8.210 nan 0.000 0.413 12 G N 0.796 109.623 108.800 0.045 0.000 2.422 12 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 12 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 12 G C 1.895 176.705 174.900 -0.150 0.000 1.146 12 G CA 0.257 45.388 45.100 0.051 0.000 0.769 12 G HN 0.318 nan 8.290 nan 0.000 0.547 13 R N 0.073 120.310 120.500 -0.437 0.000 2.073 13 R HA 0.010 4.350 4.340 -0.001 0.000 0.229 13 R C 2.360 178.556 176.300 -0.172 0.000 1.120 13 R CA 0.942 56.657 56.100 -0.641 0.000 0.967 13 R CB -0.354 29.547 30.300 -0.666 0.000 0.862 13 R HN 0.221 nan 8.270 nan 0.000 0.436 14 N N 0.670 119.315 118.700 -0.092 0.000 2.149 14 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 14 N C 1.855 177.347 175.510 -0.030 0.000 1.019 14 N CA 1.095 54.116 53.050 -0.048 0.000 0.857 14 N CB -0.210 38.267 38.487 -0.017 0.000 0.997 14 N HN 0.011 nan 8.380 nan 0.000 0.426 15 V N 0.794 120.708 119.914 0.000 0.000 2.626 15 V HA -0.173 3.946 4.120 -0.001 0.000 0.252 15 V C 1.928 178.012 176.094 -0.017 0.000 1.067 15 V CA 1.011 63.293 62.300 -0.030 0.000 1.081 15 V CB -0.625 31.204 31.823 0.009 0.000 0.686 15 V HN 0.158 nan 8.190 nan 0.000 0.468 16 F N 1.231 121.140 119.950 -0.068 0.000 2.163 16 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 16 F C 2.534 178.306 175.800 -0.047 0.000 1.094 16 F CA 1.531 59.525 58.000 -0.011 0.000 1.290 16 F CB -0.205 38.838 39.000 0.072 0.000 1.017 16 F HN -0.040 nan 8.300 nan 0.000 0.483 17 R N 0.145 120.753 120.500 0.181 0.000 2.081 17 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 17 R C 2.460 178.715 176.300 -0.076 0.000 1.131 17 R CA 1.286 57.434 56.100 0.079 0.000 0.960 17 R CB -0.952 29.370 30.300 0.036 0.000 0.856 17 R HN 0.378 nan 8.270 nan 0.000 0.436 18 A N 1.389 124.098 122.820 -0.184 0.000 1.877 18 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 18 A C 2.367 179.775 177.584 -0.294 0.000 1.186 18 A CA 1.767 53.563 52.037 -0.402 0.000 0.620 18 A CB -0.688 17.861 19.000 -0.750 0.000 0.822 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 A N -0.565 122.089 122.820 -0.276 0.000 2.067 19 A HA 0.070 4.390 4.320 -0.001 0.000 0.219 19 A C 2.039 179.456 177.584 -0.278 0.000 1.158 19 A CA 1.138 53.012 52.037 -0.272 0.000 0.661 19 A CB -0.532 18.290 19.000 -0.296 0.000 0.801 19 A HN 0.482 nan 8.150 nan 0.000 0.452 20 L N -1.414 119.633 121.223 -0.293 0.000 2.191 20 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 20 L C 1.241 178.038 176.870 -0.121 0.000 1.103 20 L CA 1.181 55.889 54.840 -0.219 0.000 0.769 20 L CB -0.202 41.781 42.059 -0.126 0.000 0.908 20 L HN 0.172 nan 8.230 nan 0.000 0.438 21 K N -0.124 120.215 120.400 -0.102 0.000 2.570 21 K HA 0.139 4.458 4.320 -0.001 0.000 0.210 21 K C -0.108 176.458 176.600 -0.058 0.000 1.048 21 K CA -0.027 56.225 56.287 -0.057 0.000 1.167 21 K CB -0.160 32.329 32.500 -0.019 0.000 0.892 21 K HN 0.003 nan 8.250 nan 0.000 0.480 22 N N 1.003 119.651 118.700 -0.086 0.000 2.524 22 N HA 0.152 4.891 4.740 -0.001 0.000 0.261 22 N C -2.052 173.417 175.510 -0.068 0.000 0.998 22 N CA -1.768 51.238 53.050 -0.074 0.000 0.915 22 N CB 1.654 40.084 38.487 -0.096 0.000 1.187 22 N HN -0.100 nan 8.380 nan 0.000 0.507 23 P HA -0.058 nan 4.420 nan 0.000 0.222 23 P C 0.207 177.482 177.300 -0.042 0.000 1.147 23 P CA 0.983 64.059 63.100 -0.040 0.000 0.790 23 P CB 0.654 32.338 31.700 -0.027 0.000 0.780 24 D N 0.541 120.915 120.400 -0.043 0.000 2.194 24 D HA 0.022 4.661 4.640 -0.001 0.000 0.204 24 D C 1.562 177.831 176.300 -0.052 0.000 0.964 24 D CA 0.581 54.556 54.000 -0.042 0.000 0.846 24 D CB 0.176 40.955 40.800 -0.035 0.000 0.962 24 D HN 0.382 nan 8.370 nan 0.000 0.490 25 I N -0.900 119.628 120.570 -0.069 0.000 3.076 25 I HA 0.505 4.675 4.170 -0.001 0.000 0.313 25 I C -0.974 175.089 176.117 -0.089 0.000 1.053 25 I CA -0.913 60.339 61.300 -0.080 0.000 1.048 25 I CB 1.945 39.887 38.000 -0.097 0.000 1.264 25 I HN -0.213 nan 8.210 nan 0.000 0.498 26 E N 1.807 121.954 120.200 -0.089 0.000 2.415 26 E HA 0.358 4.707 4.350 -0.001 0.000 0.302 26 E C -1.923 174.634 176.600 -0.072 0.000 0.907 26 E CA -0.917 55.429 56.400 -0.090 0.000 0.798 26 E CB 1.542 31.209 29.700 -0.056 0.000 1.315 26 E HN 0.441 nan 8.360 nan 0.000 0.396 27 V N 4.165 124.018 119.914 -0.101 0.000 2.405 27 V HA 0.048 4.167 4.120 -0.001 0.000 0.264 27 V C 1.226 177.364 176.094 0.073 0.000 1.048 27 V CA 0.172 62.467 62.300 -0.009 0.000 0.966 27 V CB 0.826 32.654 31.823 0.009 0.000 1.015 27 V HN 0.754 nan 8.190 nan 0.000 0.477 28 V N 2.398 122.363 119.914 0.084 0.000 3.471 28 V HA 0.691 4.810 4.120 -0.001 0.000 0.258 28 V C 0.676 176.850 176.094 0.133 0.000 1.192 28 V CA 0.856 63.216 62.300 0.100 0.000 1.116 28 V CB 0.025 31.898 31.823 0.082 0.000 0.792 28 V HN 0.876 nan 8.190 nan 0.000 0.459 29 A N 0.131 123.058 122.820 0.177 0.000 2.605 29 A HA 0.785 5.105 4.320 -0.001 0.000 0.294 29 A C -0.967 176.750 177.584 0.222 0.000 1.062 29 A CA 0.060 52.212 52.037 0.192 0.000 0.682 29 A CB 1.882 21.038 19.000 0.261 0.000 1.278 29 A HN 1.487 nan 8.150 nan 0.000 0.410 30 V N -0.313 119.657 119.914 0.094 0.000 2.789 30 V HA 0.908 5.027 4.120 -0.001 0.000 0.311 30 V C -0.889 175.232 176.094 0.046 0.000 1.073 30 V CA -0.778 61.542 62.300 0.033 0.000 0.921 30 V CB 1.814 33.355 31.823 -0.470 0.000 1.009 30 V HN 1.127 nan 8.190 nan 0.000 0.426 31 N N 1.964 120.769 118.700 0.176 0.000 2.314 31 N HA 0.733 5.472 4.740 -0.001 0.000 0.294 31 N C -1.373 174.227 175.510 0.149 0.000 1.029 31 N CA -0.132 53.000 53.050 0.137 0.000 0.845 31 N CB 2.233 40.844 38.487 0.206 0.000 1.321 31 N HN 1.116 nan 8.380 nan 0.000 0.481 32 D N -0.524 119.933 120.400 0.094 0.000 2.622 32 D HA 0.220 4.860 4.640 -0.001 0.000 0.255 32 D C 0.601 176.951 176.300 0.084 0.000 1.246 32 D CA -0.424 53.651 54.000 0.124 0.000 0.795 32 D CB 1.386 42.276 40.800 0.150 0.000 1.369 32 D HN 0.476 nan 8.370 nan 0.000 0.425 33 T N -1.107 113.500 114.554 0.089 0.000 2.951 33 T HA 0.197 4.546 4.350 -0.001 0.000 0.268 33 T C 1.233 175.962 174.700 0.048 0.000 1.073 33 T CA 0.596 62.734 62.100 0.063 0.000 1.134 33 T CB -0.393 68.512 68.868 0.061 0.000 0.884 33 T HN 0.335 nan 8.240 nan 0.000 0.479 37 A N -0.295 122.522 122.820 -0.005 0.000 1.897 37 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 37 A C 2.100 179.694 177.584 0.016 0.000 1.181 37 A CA 2.146 54.176 52.037 -0.012 0.000 0.620 37 A CB -0.512 18.476 19.000 -0.019 0.000 0.821 37 A HN 0.513 nan 8.150 nan 0.000 0.443 38 N N -0.094 118.622 118.700 0.027 0.000 2.058 38 N HA -0.115 4.625 4.740 -0.001 0.000 0.191 38 N C 1.831 177.390 175.510 0.081 0.000 1.037 38 N CA 2.034 55.114 53.050 0.050 0.000 0.848 38 N CB -0.821 37.688 38.487 0.036 0.000 1.021 38 N HN 0.446 nan 8.380 nan 0.000 0.422 39 T N 2.520 117.110 114.554 0.060 0.000 2.635 39 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 39 T C 2.119 176.903 174.700 0.139 0.000 1.040 39 T CA 0.955 63.101 62.100 0.077 0.000 1.156 39 T CB -0.409 68.488 68.868 0.049 0.000 0.863 39 T HN 0.162 nan 8.240 nan 0.000 0.430 40 L N 0.628 121.926 121.223 0.124 0.000 2.079 40 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 40 L C 2.991 179.971 176.870 0.183 0.000 1.081 40 L CA 1.245 56.199 54.840 0.189 0.000 0.752 40 L CB -0.687 41.439 42.059 0.111 0.000 0.896 40 L HN 0.261 nan 8.230 nan 0.000 0.433 41 A N -0.797 122.089 122.820 0.111 0.000 1.968 41 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 41 A C 2.088 179.721 177.584 0.083 0.000 1.169 41 A CA 1.589 53.669 52.037 0.071 0.000 0.638 41 A CB -0.688 18.338 19.000 0.044 0.000 0.812 41 A HN 0.509 nan 8.150 nan 0.000 0.446 42 H N -0.401 118.698 119.070 0.049 0.000 2.363 42 H HA 0.125 4.681 4.556 -0.001 0.000 0.301 42 H C 1.679 177.062 175.328 0.092 0.000 1.074 42 H CA 1.557 57.657 56.048 0.087 0.000 1.354 42 H CB -0.117 29.722 29.762 0.128 0.000 1.397 42 H HN 0.337 nan 8.280 nan 0.000 0.516 43 L N 0.018 121.395 121.223 0.256 0.000 2.376 43 L HA -0.074 4.265 4.340 -0.001 0.000 0.219 43 L C 2.033 178.928 176.870 0.041 0.000 1.133 43 L CA 0.297 55.239 54.840 0.169 0.000 0.816 43 L CB -0.078 42.078 42.059 0.162 0.000 0.933 43 L HN 0.345 nan 8.230 nan 0.000 0.449 44 L N -0.368 120.862 121.223 0.011 0.000 2.209 44 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 44 L C 2.400 179.199 176.870 -0.117 0.000 1.094 44 L CA 1.575 56.372 54.840 -0.071 0.000 0.790 44 L CB -0.358 41.683 42.059 -0.031 0.000 0.932 44 L HN 0.044 nan 8.230 nan 0.000 0.447 45 K N -1.446 118.832 120.400 -0.204 0.000 2.076 45 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 45 K C -0.462 175.785 176.600 -0.588 0.000 1.051 45 K CA 0.721 56.740 56.287 -0.447 0.000 0.949 45 K CB 0.103 32.205 32.500 -0.663 0.000 0.726 45 K HN 0.196 nan 8.250 nan 0.000 0.443 46 Y N 0.534 120.762 120.300 -0.120 0.000 2.328 46 Y HA 0.290 4.839 4.550 -0.001 0.000 0.336 46 Y C -0.715 175.170 175.900 -0.025 0.000 0.960 46 Y CA -1.565 56.477 58.100 -0.096 0.000 1.134 46 Y CB 1.564 39.910 38.460 -0.190 0.000 1.166 46 Y HN -0.071 nan 8.280 nan 0.000 0.464 47 D N 1.348 121.839 120.400 0.152 0.000 2.593 47 D HA 0.200 4.840 4.640 -0.001 0.000 0.251 47 D C 0.123 176.475 176.300 0.086 0.000 1.140 47 D CA -0.115 53.953 54.000 0.115 0.000 0.855 47 D CB 2.045 42.922 40.800 0.129 0.000 1.267 47 D HN 0.528 nan 8.370 nan 0.000 0.532 48 S N 1.674 117.412 115.700 0.063 0.000 2.442 48 S HA -0.071 4.398 4.470 -0.001 0.000 0.236 48 S C 1.733 176.317 174.600 -0.026 0.000 1.007 48 S CA 0.577 58.794 58.200 0.029 0.000 0.965 48 S CB 0.416 63.638 63.200 0.036 0.000 0.773 48 S HN 0.460 nan 8.310 nan 0.000 0.504 49 V N -0.287 119.574 119.914 -0.088 0.000 2.908 49 V HA 0.103 4.222 4.120 -0.001 0.000 0.240 49 V C 1.395 177.276 176.094 -0.354 0.000 1.117 49 V CA 0.655 62.804 62.300 -0.253 0.000 1.133 49 V CB -0.270 31.320 31.823 -0.388 0.000 0.857 49 V HN 0.469 nan 8.190 nan 0.000 0.478 50 H N 0.250 119.332 119.070 0.020 0.000 2.586 50 H HA 0.448 5.004 4.556 -0.001 0.000 0.273 50 H C 1.310 176.652 175.328 0.023 0.000 0.997 50 H CA 0.886 56.946 56.048 0.019 0.000 1.177 50 H CB 0.632 30.409 29.762 0.026 0.000 1.471 50 H HN 0.475 nan 8.280 nan 0.000 0.538 51 G N 1.767 110.627 108.800 0.100 0.000 2.681 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 51 G C -0.432 174.528 174.900 0.100 0.000 1.353 51 G CA -0.742 44.413 45.100 0.092 0.000 0.872 51 G HN 0.335 nan 8.290 nan 0.000 0.557 52 R N -0.588 119.966 120.500 0.091 0.000 2.438 52 R HA 0.453 4.792 4.340 -0.001 0.000 0.287 52 R C 0.262 176.564 176.300 0.003 0.000 1.077 52 R CA -0.738 55.386 56.100 0.040 0.000 1.034 52 R CB 0.998 31.336 30.300 0.064 0.000 0.993 52 R HN 0.547 nan 8.270 nan 0.000 0.459 53 L N 3.879 125.072 121.223 -0.049 0.000 2.410 53 L HA 0.005 4.344 4.340 -0.001 0.000 0.273 53 L C 0.156 177.015 176.870 -0.018 0.000 1.144 53 L CA -0.050 54.777 54.840 -0.020 0.000 0.863 53 L CB 0.511 42.554 42.059 -0.028 0.000 1.140 53 L HN 0.608 nan 8.230 nan 0.000 0.463 54 D N 5.035 125.440 120.400 0.008 0.000 2.671 54 D HA 0.391 5.030 4.640 -0.001 0.000 0.228 54 D C -0.329 175.980 176.300 0.014 0.000 1.102 54 D CA 0.136 54.142 54.000 0.010 0.000 1.044 54 D CB -0.045 40.765 40.800 0.016 0.000 1.113 54 D HN 0.604 nan 8.370 nan 0.000 0.480 55 A N 0.722 123.546 122.820 0.007 0.000 2.608 55 A HA 0.426 4.746 4.320 -0.001 0.000 0.292 55 A C -1.073 176.513 177.584 0.004 0.000 1.066 55 A CA -0.964 51.086 52.037 0.020 0.000 0.676 55 A CB 1.194 20.227 19.000 0.055 0.000 1.277 55 A HN 0.199 nan 8.150 nan 0.000 0.413 56 E N 1.026 121.234 120.200 0.014 0.000 2.001 56 E HA 0.480 4.830 4.350 -0.001 0.000 0.279 56 E C -1.099 175.506 176.600 0.009 0.000 1.045 56 E CA -0.189 56.215 56.400 0.006 0.000 0.833 56 E CB 0.543 30.251 29.700 0.014 0.000 1.077 56 E HN 0.421 nan 8.360 nan 0.000 0.397 57 V N 3.774 123.679 119.914 -0.015 0.000 2.427 57 V HA 0.441 4.561 4.120 -0.001 0.000 0.286 57 V C 0.154 176.240 176.094 -0.012 0.000 1.034 57 V CA -0.433 61.858 62.300 -0.015 0.000 0.893 57 V CB 1.290 33.084 31.823 -0.050 0.000 0.982 57 V HN 0.722 nan 8.190 nan 0.000 0.452 58 S N 3.324 119.025 115.700 0.002 0.000 2.671 58 S HA 0.786 5.256 4.470 -0.001 0.000 0.277 58 S C -1.265 173.341 174.600 0.009 0.000 1.165 58 S CA -0.779 57.426 58.200 0.009 0.000 0.822 58 S CB 2.137 65.345 63.200 0.014 0.000 1.150 58 S HN 0.411 nan 8.310 nan 0.000 0.479 59 V N 2.716 122.638 119.914 0.013 0.000 2.325 59 V HA 0.477 4.597 4.120 -0.001 0.000 0.280 59 V C -0.325 175.774 176.094 0.008 0.000 1.016 59 V CA -0.726 61.579 62.300 0.008 0.000 0.818 59 V CB 0.882 32.713 31.823 0.014 0.000 1.019 59 V HN 0.910 nan 8.190 nan 0.000 0.434 60 N N 3.981 122.684 118.700 0.006 0.000 2.439 60 N HA 0.404 5.143 4.740 -0.001 0.000 0.249 60 N C 0.890 176.401 175.510 0.002 0.000 1.003 60 N CA 1.080 54.133 53.050 0.006 0.000 0.942 60 N CB 1.676 40.168 38.487 0.008 0.000 1.115 60 N HN 0.866 nan 8.380 nan 0.000 0.505 61 G N 4.514 113.316 108.800 0.003 0.000 2.574 61 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.301 61 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.301 61 G C 0.469 175.366 174.900 -0.004 0.000 1.166 61 G CA 0.425 45.525 45.100 -0.000 0.000 0.971 61 G HN 0.674 nan 8.290 nan 0.000 0.542 62 N N 1.819 120.514 118.700 -0.009 0.000 2.205 62 N HA 0.073 4.813 4.740 -0.001 0.000 0.201 62 N C 0.146 175.642 175.510 -0.023 0.000 1.128 62 N CA 0.277 53.318 53.050 -0.015 0.000 0.867 62 N CB 0.028 38.505 38.487 -0.018 0.000 0.996 62 N HN 0.679 nan 8.380 nan 0.000 0.503 63 N N 0.349 119.039 118.700 -0.017 0.000 2.417 63 N HA 0.330 5.069 4.740 -0.001 0.000 0.300 63 N C -0.877 174.621 175.510 -0.020 0.000 1.102 63 N CA -0.612 52.425 53.050 -0.022 0.000 0.886 63 N CB 2.213 40.694 38.487 -0.009 0.000 1.203 63 N HN -0.024 nan 8.380 nan 0.000 0.496 64 L N 1.316 122.518 121.223 -0.035 0.000 2.418 64 L HA 0.431 4.770 4.340 -0.001 0.000 0.265 64 L C -0.389 176.484 176.870 0.005 0.000 1.143 64 L CA -0.694 54.127 54.840 -0.031 0.000 0.809 64 L CB 0.804 42.816 42.059 -0.079 0.000 1.124 64 L HN 0.224 nan 8.230 nan 0.000 0.456 65 V N 2.874 122.799 119.914 0.017 0.000 2.531 65 V HA 0.434 4.554 4.120 -0.001 0.000 0.301 65 V C -0.387 175.739 176.094 0.052 0.000 1.034 65 V CA -0.590 61.732 62.300 0.036 0.000 0.865 65 V CB 2.041 33.879 31.823 0.026 0.000 0.995 65 V HN 0.433 nan 8.190 nan 0.000 0.424 66 V N 4.420 124.387 119.914 0.089 0.000 2.419 66 V HA 0.498 4.618 4.120 -0.001 0.000 0.287 66 V C 0.198 176.348 176.094 0.093 0.000 1.017 66 V CA -0.805 61.564 62.300 0.115 0.000 0.844 66 V CB 1.291 33.254 31.823 0.233 0.000 1.011 66 V HN 0.931 nan 8.190 nan 0.000 0.429 67 N N 3.990 122.727 118.700 0.062 0.000 2.740 67 N HA -0.223 4.516 4.740 -0.001 0.000 0.248 67 N C 1.180 176.712 175.510 0.036 0.000 1.062 67 N CA 1.829 54.905 53.050 0.043 0.000 0.704 67 N CB -1.027 37.486 38.487 0.042 0.000 0.968 67 N HN 1.522 nan 8.380 nan 0.000 0.547 68 G N -1.217 107.604 108.800 0.036 0.000 2.527 68 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 68 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 68 G C 0.008 174.928 174.900 0.034 0.000 1.177 68 G CA 0.391 45.508 45.100 0.029 0.000 0.695 68 G HN 0.466 nan 8.290 nan 0.000 0.517 69 K N 1.698 122.124 120.400 0.043 0.000 2.401 69 K HA 0.401 4.720 4.320 -0.001 0.000 0.278 69 K C -0.075 176.560 176.600 0.059 0.000 1.018 69 K CA 0.071 56.386 56.287 0.048 0.000 0.981 69 K CB 1.159 33.690 32.500 0.052 0.000 0.933 69 K HN 0.425 nan 8.250 nan 0.000 0.477 70 E N 3.737 123.966 120.200 0.049 0.000 2.109 70 E HA 0.129 4.478 4.350 -0.001 0.000 0.278 70 E C -0.600 176.032 176.600 0.055 0.000 0.954 70 E CA -0.714 55.713 56.400 0.045 0.000 0.779 70 E CB 0.633 30.350 29.700 0.028 0.000 1.093 70 E HN 0.308 nan 8.360 nan 0.000 0.401 71 I N 5.595 126.202 120.570 0.061 0.000 2.365 71 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 71 I C 0.504 176.633 176.117 0.019 0.000 1.004 71 I CA -0.542 60.798 61.300 0.067 0.000 1.311 71 I CB 0.725 38.780 38.000 0.091 0.000 1.401 71 I HN 0.544 nan 8.210 nan 0.000 0.491 72 I N 6.197 126.786 120.570 0.030 0.000 2.396 72 I HA 0.151 4.321 4.170 -0.001 0.000 0.289 72 I C -0.023 176.079 176.117 -0.026 0.000 1.056 72 I CA -0.377 60.927 61.300 0.007 0.000 1.365 72 I CB 0.956 38.970 38.000 0.024 0.000 1.407 72 I HN 0.166 nan 8.210 nan 0.000 0.509 73 V N 8.017 127.899 119.914 -0.054 0.000 2.370 73 V HA 0.301 4.421 4.120 -0.001 0.000 0.283 73 V C 0.322 176.377 176.094 -0.066 0.000 1.023 73 V CA -0.573 61.676 62.300 -0.085 0.000 0.857 73 V CB 1.294 33.056 31.823 -0.102 0.000 0.985 73 V HN 0.713 nan 8.190 nan 0.000 0.443 74 K N 3.060 123.420 120.400 -0.067 0.000 2.450 74 K HA 0.911 5.231 4.320 -0.001 0.000 0.248 74 K C 0.048 176.621 176.600 -0.044 0.000 1.056 74 K CA -0.424 55.820 56.287 -0.073 0.000 0.974 74 K CB 1.669 34.097 32.500 -0.121 0.000 1.334 74 K HN 0.610 nan 8.250 nan 0.000 0.516 75 A N 1.046 123.842 122.820 -0.040 0.000 2.683 75 A HA 0.091 4.411 4.320 -0.001 0.000 0.207 75 A C -1.030 176.549 177.584 -0.009 0.000 0.945 75 A CA -0.398 51.633 52.037 -0.010 0.000 1.233 75 A CB 0.293 19.289 19.000 -0.008 0.000 1.227 75 A HN 0.434 nan 8.150 nan 0.000 0.470 76 E N 0.781 120.963 120.200 -0.030 0.000 2.129 76 E HA 0.143 4.492 4.350 -0.001 0.000 0.283 76 E C 0.748 177.358 176.600 0.016 0.000 1.080 76 E CA -0.285 56.094 56.400 -0.036 0.000 0.867 76 E CB 1.058 30.698 29.700 -0.101 0.000 1.056 76 E HN 0.510 nan 8.360 nan 0.000 0.404 77 R N 1.972 122.495 120.500 0.039 0.000 2.339 77 R HA -0.061 4.278 4.340 -0.001 0.000 0.199 77 R C -0.522 175.846 176.300 0.113 0.000 1.018 77 R CA 0.505 56.663 56.100 0.097 0.000 1.036 77 R CB 0.377 30.725 30.300 0.080 0.000 0.899 77 R HN 0.259 nan 8.270 nan 0.000 0.473 78 D N -0.790 119.622 120.400 0.020 0.000 2.425 78 D HA 0.201 4.841 4.640 -0.001 0.000 0.240 78 D C -1.899 174.307 176.300 -0.158 0.000 1.080 78 D CA -2.231 51.740 54.000 -0.048 0.000 0.836 78 D CB 2.141 42.913 40.800 -0.046 0.000 1.125 78 D HN -0.195 nan 8.370 nan 0.000 0.525 79 P HA -0.205 nan 4.420 nan 0.000 0.217 79 P C 0.999 178.129 177.300 -0.283 0.000 1.151 79 P CA 1.120 63.959 63.100 -0.434 0.000 0.849 79 P CB 0.235 31.415 31.700 -0.867 0.000 0.787 80 E N -0.642 119.425 120.200 -0.221 0.000 2.511 80 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 80 E C 0.638 177.153 176.600 -0.141 0.000 1.066 80 E CA 0.785 57.095 56.400 -0.150 0.000 0.871 80 E CB -1.083 28.552 29.700 -0.109 0.000 0.863 80 E HN 0.436 nan 8.360 nan 0.000 0.520 81 N N 0.541 119.144 118.700 -0.162 0.000 2.299 81 N HA 0.154 4.893 4.740 -0.001 0.000 0.187 81 N C 1.665 177.032 175.510 -0.238 0.000 1.099 81 N CA -0.117 52.839 53.050 -0.156 0.000 0.867 81 N CB 0.181 38.597 38.487 -0.120 0.000 0.974 81 N HN 0.029 nan 8.380 nan 0.000 0.477 82 L N 0.864 121.874 121.223 -0.355 0.000 2.131 82 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 82 L C 1.050 177.511 176.870 -0.681 0.000 1.092 82 L CA 0.492 54.933 54.840 -0.665 0.000 0.759 82 L CB -0.523 40.899 42.059 -1.061 0.000 0.903 82 L HN 0.165 nan 8.230 nan 0.000 0.435 83 A N -1.103 121.463 122.820 -0.423 0.000 2.739 83 A HA -0.230 4.090 4.320 -0.001 0.000 0.296 83 A C 0.753 178.254 177.584 -0.139 0.000 1.488 83 A CA 0.957 52.861 52.037 -0.222 0.000 0.746 83 A CB -2.406 16.495 19.000 -0.166 0.000 1.047 83 A HN 0.635 nan 8.150 nan 0.000 0.477 84 W N -0.893 120.418 121.300 0.019 0.000 2.392 84 W HA 0.083 4.742 4.660 -0.001 0.000 0.279 84 W C 2.162 178.687 176.519 0.011 0.000 1.225 84 W CA 0.931 58.289 57.345 0.022 0.000 1.233 84 W CB -0.332 29.150 29.460 0.038 0.000 1.122 84 W HN 0.690 nan 8.180 nan 0.000 0.561 85 G N 0.495 109.414 108.800 0.199 0.000 2.408 85 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 85 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 85 G C 1.297 176.241 174.900 0.074 0.000 1.150 85 G CA 0.969 46.138 45.100 0.115 0.000 0.776 85 G HN 0.287 nan 8.290 nan 0.000 0.542 86 E N 0.209 120.438 120.200 0.047 0.000 2.058 86 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 86 E C 2.471 179.093 176.600 0.037 0.000 0.997 86 E CA 1.347 57.761 56.400 0.024 0.000 0.801 86 E CB -0.219 29.478 29.700 -0.005 0.000 0.746 86 E HN 0.743 nan 8.360 nan 0.000 0.450 87 I N -3.514 117.093 120.570 0.061 0.000 3.578 87 I HA 0.271 4.440 4.170 -0.001 0.000 0.295 87 I C 1.134 177.298 176.117 0.079 0.000 1.280 87 I CA 0.555 61.896 61.300 0.069 0.000 1.347 87 I CB 0.130 38.183 38.000 0.088 0.000 1.051 87 I HN 0.089 nan 8.210 nan 0.000 0.460 88 G N 2.044 110.897 108.800 0.088 0.000 2.212 88 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.255 88 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.255 88 G C -0.007 174.939 174.900 0.077 0.000 1.062 88 G CA 0.093 45.236 45.100 0.072 0.000 0.815 88 G HN 0.268 nan 8.290 nan 0.000 0.497 89 V N 0.636 120.625 119.914 0.125 0.000 2.530 89 V HA 0.275 4.394 4.120 -0.001 0.000 0.282 89 V C 1.079 177.186 176.094 0.022 0.000 1.048 89 V CA 0.396 62.745 62.300 0.081 0.000 0.997 89 V CB 1.427 33.341 31.823 0.151 0.000 0.987 89 V HN 0.360 nan 8.190 nan 0.000 0.477 90 D N 3.522 123.905 120.400 -0.028 0.000 2.338 90 D HA 0.218 4.857 4.640 -0.001 0.000 0.224 90 D C 0.425 176.675 176.300 -0.083 0.000 0.967 90 D CA 0.955 54.933 54.000 -0.036 0.000 0.896 90 D CB 0.597 41.384 40.800 -0.022 0.000 1.028 90 D HN 0.419 nan 8.370 nan 0.000 0.493 91 I N 1.316 121.810 120.570 -0.127 0.000 2.433 91 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 91 I C -0.650 175.286 176.117 -0.301 0.000 1.001 91 I CA -0.759 60.441 61.300 -0.168 0.000 1.119 91 I CB 2.830 40.756 38.000 -0.123 0.000 1.289 91 I HN -0.373 nan 8.210 nan 0.000 0.438 92 V N 6.982 126.658 119.914 -0.398 0.000 2.448 92 V HA 0.323 4.442 4.120 -0.001 0.000 0.295 92 V C -0.071 175.760 176.094 -0.438 0.000 1.025 92 V CA -0.713 61.205 62.300 -0.636 0.000 0.859 92 V CB 2.205 33.393 31.823 -1.058 0.000 0.988 92 V HN 0.389 nan 8.190 nan 0.000 0.431 93 V N 4.304 124.019 119.914 -0.332 0.000 2.385 93 V HA 0.318 4.437 4.120 -0.001 0.000 0.269 93 V C 0.150 176.173 176.094 -0.119 0.000 1.043 93 V CA -0.427 61.775 62.300 -0.163 0.000 0.906 93 V CB 1.483 33.264 31.823 -0.068 0.000 0.995 93 V HN 0.921 nan 8.190 nan 0.000 0.467 94 E N 4.067 124.231 120.200 -0.059 0.000 2.035 94 E HA 0.319 4.668 4.350 -0.001 0.000 0.271 94 E C 0.337 177.024 176.600 0.145 0.000 0.953 94 E CA -0.225 56.219 56.400 0.074 0.000 0.777 94 E CB 0.732 30.509 29.700 0.128 0.000 1.104 94 E HN 0.644 nan 8.360 nan 0.000 0.408 95 S N 1.414 117.215 115.700 0.169 0.000 2.809 95 S HA 0.049 4.518 4.470 -0.001 0.000 0.248 95 S C 0.986 175.674 174.600 0.148 0.000 1.071 95 S CA 0.011 58.303 58.200 0.155 0.000 1.059 95 S CB -0.046 63.244 63.200 0.150 0.000 0.923 95 S HN 0.458 nan 8.310 nan 0.000 0.516 96 T N -2.246 112.405 114.554 0.162 0.000 3.054 96 T HA 0.392 4.741 4.350 -0.001 0.000 0.259 96 T C 1.795 176.496 174.700 0.002 0.000 1.092 96 T CA 0.897 63.057 62.100 0.100 0.000 1.121 96 T CB -0.529 68.413 68.868 0.124 0.000 0.912 96 T HN 1.298 nan 8.240 nan 0.000 0.489 97 G N 1.653 110.455 108.800 0.004 0.000 2.162 97 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 97 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 97 G C 1.133 175.956 174.900 -0.128 0.000 0.976 97 G CA 0.378 45.458 45.100 -0.032 0.000 0.655 97 G HN 0.493 nan 8.290 nan 0.000 0.533 98 R N -0.954 119.361 120.500 -0.308 0.000 2.195 98 R HA 0.253 4.593 4.340 -0.001 0.000 0.197 98 R C 0.453 176.408 176.300 -0.574 0.000 0.990 98 R CA 0.495 56.265 56.100 -0.551 0.000 1.048 98 R CB -0.033 29.672 30.300 -0.991 0.000 0.997 98 R HN 0.416 nan 8.270 nan 0.000 0.502 99 F N 1.807 121.813 119.950 0.093 0.000 2.344 99 F HA 0.253 4.779 4.527 -0.001 0.000 0.344 99 F C 0.817 176.677 175.800 0.100 0.000 1.140 99 F CA -0.476 57.585 58.000 0.100 0.000 1.256 99 F CB 0.598 39.682 39.000 0.141 0.000 1.573 99 F HN -0.147 nan 8.300 nan 0.000 0.547 100 T N -2.633 112.011 114.554 0.151 0.000 3.105 100 T HA 0.239 4.588 4.350 -0.001 0.000 0.253 100 T C 0.496 175.263 174.700 0.112 0.000 1.047 100 T CA -0.306 61.865 62.100 0.118 0.000 0.944 100 T CB -0.097 68.808 68.868 0.062 0.000 1.016 100 T HN 0.164 nan 8.240 nan 0.000 0.544 101 K N 1.200 121.679 120.400 0.132 0.000 2.182 101 K HA 0.476 4.796 4.320 -0.001 0.000 0.262 101 K C 1.064 177.737 176.600 0.121 0.000 0.957 101 K CA -0.925 55.426 56.287 0.107 0.000 0.842 101 K CB 1.889 34.446 32.500 0.095 0.000 1.099 101 K HN -0.120 nan 8.250 nan 0.000 0.438 102 R N 2.252 122.813 120.500 0.101 0.000 2.134 102 R HA -0.299 4.040 4.340 -0.001 0.000 0.248 102 R C 1.495 177.855 176.300 0.101 0.000 1.143 102 R CA 2.651 58.813 56.100 0.105 0.000 0.957 102 R CB 0.012 30.367 30.300 0.090 0.000 0.867 102 R HN 0.806 nan 8.270 nan 0.000 0.441 103 E N 0.263 120.515 120.200 0.085 0.000 2.058 103 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 103 E C 1.528 178.168 176.600 0.067 0.000 0.997 103 E CA 1.920 58.362 56.400 0.069 0.000 0.801 103 E CB -0.498 29.237 29.700 0.059 0.000 0.746 103 E HN 0.333 nan 8.360 nan 0.000 0.450 104 D N 0.590 121.054 120.400 0.108 0.000 2.117 104 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 104 D C 2.018 178.347 176.300 0.047 0.000 0.987 104 D CA 1.761 55.835 54.000 0.124 0.000 0.829 104 D CB -0.282 40.717 40.800 0.331 0.000 0.961 104 D HN 0.381 nan 8.370 nan 0.000 0.460 105 A N 1.078 123.994 122.820 0.159 0.000 1.969 105 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 105 A C 2.277 179.963 177.584 0.170 0.000 1.169 105 A CA 1.642 53.816 52.037 0.230 0.000 0.635 105 A CB -0.474 18.672 19.000 0.243 0.000 0.810 105 A HN 0.212 nan 8.150 nan 0.000 0.445 106 A N -0.027 122.851 122.820 0.097 0.000 2.131 106 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 106 A C 1.945 179.540 177.584 0.019 0.000 1.158 106 A CA 1.793 53.873 52.037 0.072 0.000 0.665 106 A CB -0.426 18.609 19.000 0.059 0.000 0.795 106 A HN 0.565 nan 8.150 nan 0.000 0.460 107 K N -0.870 119.484 120.400 -0.077 0.000 2.209 107 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 107 K C 1.750 178.266 176.600 -0.139 0.000 1.048 107 K CA 1.333 57.520 56.287 -0.166 0.000 0.940 107 K CB -0.237 32.079 32.500 -0.308 0.000 0.729 107 K HN 0.647 nan 8.250 nan 0.000 0.451 108 H N 0.476 119.583 119.070 0.061 0.000 2.363 108 H HA -0.032 4.524 4.556 -0.001 0.000 0.301 108 H C 2.129 177.549 175.328 0.154 0.000 1.074 108 H CA 1.128 57.292 56.048 0.193 0.000 1.354 108 H CB -0.099 29.721 29.762 0.098 0.000 1.397 108 H HN 0.135 nan 8.280 nan 0.000 0.516 109 L N 0.746 122.076 121.223 0.179 0.000 2.046 109 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 109 L C 2.458 179.366 176.870 0.063 0.000 1.077 109 L CA 1.117 56.006 54.840 0.082 0.000 0.747 109 L CB -0.489 41.582 42.059 0.019 0.000 0.896 109 L HN 0.261 nan 8.230 nan 0.000 0.432 110 E N 0.853 121.080 120.200 0.044 0.000 2.048 110 E HA -0.283 4.067 4.350 -0.001 0.000 0.202 110 E C 2.107 178.728 176.600 0.035 0.000 1.021 110 E CA 1.534 57.944 56.400 0.018 0.000 0.825 110 E CB -0.306 29.386 29.700 -0.012 0.000 0.756 110 E HN 0.512 nan 8.360 nan 0.000 0.454 111 A N -0.118 122.741 122.820 0.064 0.000 2.259 111 A HA 0.058 4.377 4.320 -0.001 0.000 0.212 111 A C 1.702 179.362 177.584 0.126 0.000 1.178 111 A CA 1.363 53.441 52.037 0.069 0.000 0.734 111 A CB -0.401 18.619 19.000 0.032 0.000 0.774 111 A HN 0.473 nan 8.150 nan 0.000 0.481 112 G N -2.909 105.973 108.800 0.138 0.000 2.296 112 G HA2 0.208 4.167 3.960 -0.001 0.000 0.188 112 G HA3 0.208 4.167 3.960 -0.001 0.000 0.188 112 G C 0.428 175.411 174.900 0.138 0.000 1.000 112 G CA 0.057 45.234 45.100 0.128 0.000 0.672 112 G HN 1.461 nan 8.290 nan 0.000 0.483 113 A N 0.263 123.191 122.820 0.179 0.000 2.386 113 A HA 0.710 5.029 4.320 -0.001 0.000 0.248 113 A C 1.158 178.750 177.584 0.013 0.000 1.082 113 A CA 1.035 53.116 52.037 0.072 0.000 0.789 113 A CB 0.421 19.422 19.000 0.002 0.000 1.025 113 A HN 0.334 nan 8.150 nan 0.000 0.490 114 K N -0.016 120.373 120.400 -0.018 0.000 2.335 114 K HA 0.140 4.460 4.320 -0.001 0.000 0.195 114 K C -0.234 176.361 176.600 -0.008 0.000 1.058 114 K CA 0.593 56.858 56.287 -0.037 0.000 0.988 114 K CB 0.238 32.733 32.500 -0.008 0.000 0.880 114 K HN 0.484 nan 8.250 nan 0.000 0.513 115 K N 1.056 121.463 120.400 0.011 0.000 2.502 115 K HA 0.415 4.734 4.320 -0.001 0.000 0.257 115 K C -1.228 175.361 176.600 -0.018 0.000 0.938 115 K CA -0.701 55.625 56.287 0.064 0.000 0.819 115 K CB 2.867 35.415 32.500 0.080 0.000 1.333 115 K HN -0.257 nan 8.250 nan 0.000 0.434 116 V N 3.226 123.149 119.914 0.015 0.000 2.483 116 V HA 0.479 4.598 4.120 -0.001 0.000 0.297 116 V C -0.318 175.765 176.094 -0.020 0.000 1.027 116 V CA -0.799 61.468 62.300 -0.055 0.000 0.855 116 V CB 1.779 33.610 31.823 0.014 0.000 0.995 116 V HN 0.593 nan 8.190 nan 0.000 0.424 117 I N 5.901 126.429 120.570 -0.069 0.000 2.330 117 I HA 0.455 4.625 4.170 -0.001 0.000 0.289 117 I C -0.447 175.671 176.117 0.002 0.000 1.001 117 I CA -0.370 60.913 61.300 -0.029 0.000 1.193 117 I CB 1.552 39.516 38.000 -0.059 0.000 1.345 117 I HN 0.449 nan 8.210 nan 0.000 0.461 118 I N 5.590 126.191 120.570 0.052 0.000 2.312 118 I HA 0.073 4.242 4.170 -0.001 0.000 0.291 118 I C 0.996 177.191 176.117 0.130 0.000 1.031 118 I CA -0.121 61.236 61.300 0.096 0.000 1.293 118 I CB 1.301 39.371 38.000 0.115 0.000 1.403 118 I HN 0.604 nan 8.210 nan 0.000 0.484 119 S N 5.066 120.866 115.700 0.168 0.000 3.227 119 S HA 0.629 5.098 4.470 -0.001 0.000 0.249 119 S C 0.133 174.884 174.600 0.251 0.000 1.322 119 S CA -0.411 57.975 58.200 0.310 0.000 1.253 119 S CB -0.400 62.992 63.200 0.320 0.000 1.076 119 S HN 0.753 nan 8.310 nan 0.000 0.471 120 A N 1.226 124.157 122.820 0.185 0.000 2.567 120 A HA 0.758 5.078 4.320 -0.001 0.000 0.291 120 A C -3.143 174.491 177.584 0.083 0.000 1.048 120 A CA -1.489 50.600 52.037 0.088 0.000 0.661 120 A CB 0.472 19.506 19.000 0.056 0.000 1.288 120 A HN 0.294 nan 8.150 nan 0.000 0.424 121 P HA 0.360 nan 4.420 nan 0.000 0.274 121 P C -0.985 176.342 177.300 0.045 0.000 1.260 121 P CA 0.015 63.140 63.100 0.042 0.000 0.793 121 P CB 0.649 32.361 31.700 0.019 0.000 1.048 122 K N 0.858 121.289 120.400 0.051 0.000 2.637 122 K HA 0.183 4.502 4.320 -0.001 0.000 0.248 122 K C -0.396 176.234 176.600 0.050 0.000 0.971 122 K CA -0.427 55.886 56.287 0.044 0.000 0.858 122 K CB 0.250 32.776 32.500 0.043 0.000 1.170 122 K HN 0.450 nan 8.250 nan 0.000 0.443 123 N N 2.940 121.666 118.700 0.043 0.000 2.738 123 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 123 N C -0.159 175.385 175.510 0.057 0.000 1.047 123 N CA 0.878 53.956 53.050 0.046 0.000 0.707 123 N CB -0.096 38.418 38.487 0.045 0.000 0.937 123 N HN 0.711 nan 8.380 nan 0.000 0.545 124 E N 0.353 120.587 120.200 0.056 0.000 2.376 124 E HA 0.088 4.437 4.350 -0.001 0.000 0.254 124 E C 0.282 176.919 176.600 0.062 0.000 1.213 124 E CA 0.010 56.449 56.400 0.065 0.000 0.945 124 E CB 0.542 30.275 29.700 0.056 0.000 1.057 124 E HN -0.006 nan 8.360 nan 0.000 0.479 125 D N -0.418 120.027 120.400 0.076 0.000 2.213 125 D HA 0.167 4.806 4.640 -0.001 0.000 0.205 125 D C 0.287 176.587 176.300 -0.000 0.000 0.961 125 D CA 0.722 54.782 54.000 0.100 0.000 0.853 125 D CB 0.145 41.050 40.800 0.175 0.000 0.967 125 D HN 0.349 nan 8.370 nan 0.000 0.496 126 I N -0.976 119.539 120.570 -0.091 0.000 2.771 126 I HA 0.129 4.298 4.170 -0.001 0.000 0.291 126 I C -1.540 174.527 176.117 -0.082 0.000 1.527 126 I CA -0.241 60.940 61.300 -0.198 0.000 1.024 126 I CB 2.192 39.843 38.000 -0.580 0.000 1.388 126 I HN -0.345 nan 8.210 nan 0.000 0.447 127 T N 7.195 121.715 114.554 -0.058 0.000 2.794 127 T HA 0.680 5.030 4.350 -0.001 0.000 0.280 127 T C -0.568 174.114 174.700 -0.031 0.000 0.987 127 T CA -0.342 61.744 62.100 -0.023 0.000 0.993 127 T CB 0.861 69.723 68.868 -0.010 0.000 0.939 127 T HN 0.278 nan 8.240 nan 0.000 0.449 128 I N 3.074 123.630 120.570 -0.024 0.000 2.569 128 I HA 0.480 4.649 4.170 -0.001 0.000 0.296 128 I C -0.510 175.580 176.117 -0.045 0.000 1.028 128 I CA -1.008 60.269 61.300 -0.039 0.000 1.082 128 I CB 2.066 40.037 38.000 -0.048 0.000 1.264 128 I HN 0.309 nan 8.210 nan 0.000 0.429 129 V N 6.040 125.921 119.914 -0.056 0.000 2.349 129 V HA 0.310 4.429 4.120 -0.001 0.000 0.284 129 V C 0.378 176.420 176.094 -0.085 0.000 1.014 129 V CA -0.727 61.540 62.300 -0.056 0.000 0.826 129 V CB 1.593 33.389 31.823 -0.044 0.000 1.009 129 V HN 0.594 nan 8.190 nan 0.000 0.431 130 M N 3.181 122.717 119.600 -0.107 0.000 2.248 130 M HA 0.170 4.649 4.480 -0.001 0.000 0.343 130 M C 1.540 177.777 176.300 -0.105 0.000 1.243 130 M CA 1.644 56.860 55.300 -0.141 0.000 1.025 130 M CB -0.491 32.029 32.600 -0.133 0.000 1.759 130 M HN 1.036 nan 8.290 nan 0.000 0.452 131 G N 2.469 111.195 108.800 -0.124 0.000 2.268 131 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.240 131 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.240 131 G C 0.687 175.550 174.900 -0.061 0.000 1.010 131 G CA 0.326 45.379 45.100 -0.078 0.000 0.618 131 G HN 0.545 nan 8.290 nan 0.000 0.516 132 V N 1.247 121.122 119.914 -0.066 0.000 2.806 132 V HA 0.219 4.339 4.120 -0.001 0.000 0.239 132 V C 1.523 177.589 176.094 -0.046 0.000 1.113 132 V CA 1.962 64.233 62.300 -0.047 0.000 1.137 132 V CB 0.263 32.059 31.823 -0.044 0.000 0.865 132 V HN 0.788 nan 8.190 nan 0.000 0.482 133 N N -0.219 118.446 118.700 -0.059 0.000 2.286 133 N HA -0.040 4.699 4.740 -0.001 0.000 0.245 133 N C 1.266 176.754 175.510 -0.037 0.000 1.363 133 N CA 0.004 53.032 53.050 -0.038 0.000 0.822 133 N CB -0.095 38.379 38.487 -0.021 0.000 1.345 133 N HN 0.445 nan 8.380 nan 0.000 0.494 134 Q N 1.401 121.130 119.800 -0.118 0.000 2.508 134 Q HA -0.158 4.181 4.340 -0.001 0.000 0.214 134 Q C 0.639 176.660 176.000 0.035 0.000 0.979 134 Q CA 1.393 57.098 55.803 -0.163 0.000 0.911 134 Q CB -0.433 27.936 28.738 -0.615 0.000 0.969 134 Q HN 0.571 nan 8.270 nan 0.000 0.504 135 D N 1.298 121.722 120.400 0.039 0.000 2.224 135 D HA -0.161 4.478 4.640 -0.001 0.000 0.205 135 D C 0.815 177.222 176.300 0.178 0.000 0.965 135 D CA 0.663 54.748 54.000 0.141 0.000 0.852 135 D CB -0.147 40.694 40.800 0.068 0.000 0.947 135 D HN 0.316 nan 8.370 nan 0.000 0.494 136 K N -0.448 120.036 120.400 0.141 0.000 2.522 136 K HA 0.011 4.330 4.320 -0.001 0.000 0.194 136 K C 0.430 177.157 176.600 0.212 0.000 1.026 136 K CA -0.315 56.054 56.287 0.136 0.000 1.119 136 K CB -0.110 32.437 32.500 0.078 0.000 0.856 136 K HN 0.223 nan 8.250 nan 0.000 0.513 137 Y N 1.583 121.984 120.300 0.169 0.000 2.230 137 Y HA 0.085 4.635 4.550 -0.001 0.000 0.354 137 Y C -1.712 174.328 175.900 0.234 0.000 1.343 137 Y CA -1.117 57.123 58.100 0.232 0.000 1.693 137 Y CB 0.715 39.336 38.460 0.269 0.000 1.553 137 Y HN -0.121 nan 8.280 nan 0.000 0.599 138 P HA 0.226 nan 4.420 nan 0.000 0.373 138 P C -0.231 176.919 177.300 -0.250 0.000 1.219 138 P CA 0.365 63.238 63.100 -0.378 0.000 1.291 138 P CB 1.504 33.152 31.700 -0.086 0.000 1.527 139 K N 0.395 120.610 120.400 -0.307 0.000 2.141 139 K HA 0.291 4.610 4.320 -0.001 0.000 0.202 139 K C 2.048 178.416 176.600 -0.386 0.000 1.045 139 K CA 1.136 57.281 56.287 -0.237 0.000 0.971 139 K CB -0.208 32.187 32.500 -0.176 0.000 0.795 139 K HN -0.091 nan 8.250 nan 0.000 0.459 140 A N 1.294 123.800 122.820 -0.523 0.000 2.072 140 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 140 A C 0.105 177.297 177.584 -0.653 0.000 1.156 140 A CA 0.432 52.122 52.037 -0.579 0.000 0.701 140 A CB -0.337 18.304 19.000 -0.598 0.000 0.816 140 A HN 0.286 nan 8.150 nan 0.000 0.458 141 H N -1.545 117.245 119.070 -0.467 0.000 2.481 141 H HA 0.547 5.102 4.556 -0.001 0.000 0.333 141 H C 0.275 175.417 175.328 -0.310 0.000 1.066 141 H CA -0.751 55.110 56.048 -0.312 0.000 1.209 141 H CB 1.116 30.779 29.762 -0.166 0.000 1.445 141 H HN 0.282 nan 8.280 nan 0.000 0.488 142 H N 1.579 120.763 119.070 0.189 0.000 2.573 142 H HA 0.158 4.714 4.556 -0.001 0.000 0.236 142 H C -0.034 175.373 175.328 0.131 0.000 0.907 142 H CA 0.324 56.458 56.048 0.143 0.000 1.058 142 H CB 0.884 30.700 29.762 0.089 0.000 1.417 142 H HN 0.259 nan 8.280 nan 0.000 0.425 143 V N 3.499 123.561 119.914 0.247 0.000 2.318 143 V HA 0.246 4.366 4.120 -0.001 0.000 0.271 143 V C -0.246 175.929 176.094 0.134 0.000 1.030 143 V CA -0.269 62.132 62.300 0.167 0.000 0.844 143 V CB 0.766 32.683 31.823 0.155 0.000 1.015 143 V HN 0.078 nan 8.190 nan 0.000 0.460 144 I N 3.665 124.300 120.570 0.109 0.000 2.493 144 I HA 0.483 4.652 4.170 -0.001 0.000 0.298 144 I C 0.325 176.474 176.117 0.054 0.000 0.998 144 I CA 0.024 61.369 61.300 0.074 0.000 1.137 144 I CB 2.112 40.152 38.000 0.066 0.000 1.310 144 I HN 0.523 nan 8.210 nan 0.000 0.445 145 S N 3.638 119.363 115.700 0.043 0.000 2.451 145 S HA 0.290 4.759 4.470 -0.001 0.000 0.301 145 S C 0.548 175.175 174.600 0.045 0.000 1.116 145 S CA -0.600 57.633 58.200 0.055 0.000 1.093 145 S CB 0.602 63.834 63.200 0.055 0.000 1.017 145 S HN 0.756 nan 8.310 nan 0.000 0.482 146 N N 3.067 121.811 118.700 0.072 0.000 2.398 146 N HA 0.205 4.945 4.740 -0.001 0.000 0.188 146 N C 0.604 176.202 175.510 0.146 0.000 1.122 146 N CA 0.597 53.677 53.050 0.051 0.000 0.866 146 N CB -0.133 38.329 38.487 -0.042 0.000 0.970 146 N HN 0.904 nan 8.380 nan 0.000 0.462 147 A N 0.177 123.086 122.820 0.149 0.000 6.197 147 A HA -0.195 4.124 4.320 -0.001 0.000 0.231 147 A C 0.051 177.738 177.584 0.171 0.000 2.326 147 A CA 0.354 52.465 52.037 0.124 0.000 0.698 147 A CB -1.855 17.193 19.000 0.078 0.000 0.901 147 A HN 0.522 nan 8.150 nan 0.000 0.349 148 S N -1.321 114.423 115.700 0.075 0.000 2.718 148 S HA 0.536 5.006 4.470 -0.001 0.000 0.300 148 S C 1.460 176.049 174.600 -0.019 0.000 1.117 148 S CA 0.143 58.319 58.200 -0.041 0.000 1.002 148 S CB 0.958 64.128 63.200 -0.050 0.000 1.092 148 S HN 2.388 nan 8.310 nan 0.000 0.542 149 C N -0.049 119.168 119.300 -0.139 0.000 2.425 149 C HA -0.027 4.433 4.460 -0.001 0.000 0.277 149 C C 2.501 177.396 174.990 -0.159 0.000 1.280 149 C CA 1.145 60.172 59.018 0.015 0.000 1.744 149 C CB -2.316 25.516 27.740 0.154 0.000 1.989 149 C HN 0.907 nan 8.230 nan 0.000 0.491 150 T N 1.485 115.970 114.554 -0.114 0.000 2.708 150 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 150 T C 1.874 176.437 174.700 -0.228 0.000 1.037 150 T CA 2.365 64.316 62.100 -0.248 0.000 1.146 150 T CB -0.735 68.132 68.868 -0.001 0.000 0.865 150 T HN 0.691 nan 8.240 nan 0.000 0.435 151 T N 2.156 116.641 114.554 -0.116 0.000 2.788 151 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 151 T C 1.960 176.595 174.700 -0.109 0.000 1.044 151 T CA 1.298 63.338 62.100 -0.100 0.000 1.139 151 T CB -0.489 68.349 68.868 -0.050 0.000 0.867 151 T HN 0.373 nan 8.240 nan 0.000 0.454 152 N N -0.030 118.627 118.700 -0.072 0.000 2.289 152 N HA -0.059 4.681 4.740 -0.001 0.000 0.184 152 N C 1.939 177.396 175.510 -0.089 0.000 1.016 152 N CA 0.754 53.779 53.050 -0.041 0.000 0.872 152 N CB -0.295 38.228 38.487 0.060 0.000 0.973 152 N HN 0.414 nan 8.380 nan 0.000 0.433 153 C N -0.683 118.480 119.300 -0.228 0.000 2.492 153 C HA 0.220 4.679 4.460 -0.001 0.000 0.279 153 C C 2.316 177.286 174.990 -0.034 0.000 1.335 153 C CA 0.032 58.940 59.018 -0.183 0.000 1.734 153 C CB -0.988 26.380 27.740 -0.620 0.000 2.027 153 C HN 0.462 nan 8.230 nan 0.000 0.496 154 L N 2.098 123.201 121.223 -0.200 0.000 2.102 154 L HA 0.314 4.653 4.340 -0.001 0.000 0.202 154 L C 2.654 179.194 176.870 -0.550 0.000 1.076 154 L CA 2.422 56.974 54.840 -0.480 0.000 0.761 154 L CB -1.281 40.564 42.059 -0.356 0.000 0.921 154 L HN 0.294 nan 8.230 nan 0.000 0.444 155 A N 0.577 123.225 122.820 -0.286 0.000 1.896 155 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 155 A C 0.203 177.685 177.584 -0.170 0.000 1.206 155 A CA 2.606 54.520 52.037 -0.206 0.000 0.647 155 A CB -2.284 16.643 19.000 -0.121 0.000 0.828 155 A HN 0.470 nan 8.150 nan 0.000 0.455 156 P HA -0.146 nan 4.420 nan 0.000 0.216 156 P C 1.322 178.665 177.300 0.071 0.000 1.150 156 P CA 1.523 64.625 63.100 0.003 0.000 0.837 156 P CB -0.184 31.551 31.700 0.059 0.000 0.786 157 F N -2.276 117.685 119.950 0.018 0.000 2.664 157 F HA 0.452 4.979 4.527 0.001 0.000 0.296 157 F C 1.870 177.701 175.800 0.051 0.000 1.125 157 F CA 0.256 58.280 58.000 0.040 0.000 1.444 157 F CB -1.237 37.792 39.000 0.047 0.000 1.114 157 F HN -0.210 nan 8.300 nan 0.000 0.576 158 A N 1.480 124.115 122.820 -0.309 0.000 1.929 158 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 158 A C 2.393 179.979 177.584 0.003 0.000 1.176 158 A CA 1.324 53.255 52.037 -0.176 0.000 0.628 158 A CB -0.697 18.135 19.000 -0.281 0.000 0.816 158 A HN 0.425 nan 8.150 nan 0.000 0.444 159 K N 0.112 120.506 120.400 -0.009 0.000 2.032 159 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 159 K C 1.765 178.409 176.600 0.074 0.000 1.048 159 K CA 1.990 58.303 56.287 0.044 0.000 0.927 159 K CB -0.290 32.218 32.500 0.013 0.000 0.712 159 K HN 0.249 nan 8.250 nan 0.000 0.441 160 V N 1.670 121.637 119.914 0.087 0.000 2.379 160 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 160 V C 2.346 178.500 176.094 0.101 0.000 1.044 160 V CA 1.419 63.767 62.300 0.080 0.000 1.036 160 V CB -0.340 31.554 31.823 0.119 0.000 0.664 160 V HN 0.292 nan 8.190 nan 0.000 0.453 161 L N -0.474 120.878 121.223 0.215 0.000 2.141 161 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 161 L C 2.588 179.617 176.870 0.265 0.000 1.094 161 L CA 1.690 56.737 54.840 0.344 0.000 0.763 161 L CB -0.688 41.580 42.059 0.349 0.000 0.908 161 L HN 0.434 nan 8.230 nan 0.000 0.437 162 H N 0.068 119.183 119.070 0.074 0.000 2.403 162 H HA -0.064 4.491 4.556 -0.002 0.000 0.298 162 H C 2.094 177.408 175.328 -0.023 0.000 1.059 162 H CA 1.324 57.390 56.048 0.031 0.000 1.363 162 H CB 0.263 30.029 29.762 0.007 0.000 1.410 162 H HN 0.252 nan 8.280 nan 0.000 0.528 163 E N -0.264 119.856 120.200 -0.133 0.000 2.047 163 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 163 E C 2.023 178.453 176.600 -0.284 0.000 0.987 163 E CA 1.127 57.393 56.400 -0.223 0.000 0.799 163 E CB 0.202 29.827 29.700 -0.125 0.000 0.752 163 E HN 0.558 nan 8.360 nan 0.000 0.449 164 Q N -0.678 118.899 119.800 -0.373 0.000 2.089 164 Q HA -0.032 4.307 4.340 -0.001 0.000 0.195 164 Q C 1.880 177.392 176.000 -0.813 0.000 0.963 164 Q CA 1.193 56.573 55.803 -0.706 0.000 0.834 164 Q CB -0.032 28.009 28.738 -1.161 0.000 0.906 164 Q HN 0.311 nan 8.270 nan 0.000 0.452 165 F N -0.544 119.398 119.950 -0.013 0.000 2.602 165 F HA 0.432 4.960 4.527 0.002 0.000 0.284 165 F C 0.896 176.700 175.800 0.006 0.000 1.111 165 F CA 0.358 58.359 58.000 0.002 0.000 1.405 165 F CB 0.162 39.177 39.000 0.025 0.000 1.121 165 F HN 0.081 nan 8.300 nan 0.000 0.603 166 G N 2.264 111.147 108.800 0.138 0.000 3.391 166 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.683 166 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.683 166 G C -0.585 174.484 174.900 0.282 0.000 1.071 166 G CA -0.900 44.306 45.100 0.176 0.000 0.904 166 G HN 0.189 nan 8.290 nan 0.000 0.452 167 I N 3.083 123.888 120.570 0.391 0.000 2.436 167 I HA 0.077 4.246 4.170 -0.001 0.000 0.289 167 I C 1.858 178.032 176.117 0.095 0.000 1.083 167 I CA -0.582 60.817 61.300 0.164 0.000 1.372 167 I CB 1.063 39.092 38.000 0.047 0.000 1.408 167 I HN 0.324 nan 8.210 nan 0.000 0.516 168 V N 6.893 126.850 119.914 0.072 0.000 2.273 168 V HA -0.043 4.076 4.120 -0.001 0.000 0.242 168 V C 0.788 176.890 176.094 0.015 0.000 1.035 168 V CA 1.400 63.727 62.300 0.045 0.000 1.013 168 V CB -0.433 31.415 31.823 0.040 0.000 0.652 168 V HN 0.912 nan 8.190 nan 0.000 0.452 169 R N -1.393 119.114 120.500 0.011 0.000 2.712 169 R HA 0.645 4.984 4.340 -0.001 0.000 0.272 169 R C -0.718 175.581 176.300 -0.002 0.000 1.032 169 R CA -0.359 55.738 56.100 -0.006 0.000 0.874 169 R CB 1.514 31.810 30.300 -0.006 0.000 1.256 169 R HN 0.237 nan 8.270 nan 0.000 0.468 170 G N 1.009 109.802 108.800 -0.012 0.000 2.677 170 G HA2 0.611 4.570 3.960 -0.001 0.000 0.291 170 G HA3 0.611 4.570 3.960 -0.001 0.000 0.291 170 G C -1.387 173.507 174.900 -0.010 0.000 1.435 170 G CA -0.892 44.206 45.100 -0.005 0.000 0.826 170 G HN 0.265 nan 8.290 nan 0.000 0.491 171 M N 0.811 120.410 119.600 -0.002 0.000 2.530 171 M HA 0.588 5.067 4.480 -0.001 0.000 0.307 171 M C -0.255 176.047 176.300 0.004 0.000 1.161 171 M CA -0.674 54.624 55.300 -0.003 0.000 0.903 171 M CB 1.978 34.577 32.600 -0.001 0.000 1.711 171 M HN 0.838 nan 8.290 nan 0.000 0.451 172 M N 0.602 120.204 119.600 0.003 0.000 2.690 172 M HA 0.873 5.352 4.480 -0.001 0.000 0.302 172 M C -1.133 175.177 176.300 0.017 0.000 1.234 172 M CA -0.250 55.059 55.300 0.015 0.000 0.853 172 M CB 2.584 35.191 32.600 0.011 0.000 1.748 172 M HN 0.468 nan 8.290 nan 0.000 0.469 173 T N 0.553 115.124 114.554 0.027 0.000 3.237 173 T HA 0.397 4.746 4.350 -0.001 0.000 0.319 173 T C -1.376 173.353 174.700 0.048 0.000 1.037 173 T CA -0.602 61.516 62.100 0.029 0.000 1.048 173 T CB 1.651 70.527 68.868 0.013 0.000 1.081 173 T HN 0.829 nan 8.240 nan 0.000 0.455 174 T N 2.851 117.452 114.554 0.079 0.000 2.756 174 T HA 0.481 4.831 4.350 -0.001 0.000 0.290 174 T C -0.187 174.579 174.700 0.110 0.000 0.985 174 T CA -0.444 61.735 62.100 0.132 0.000 0.955 174 T CB 0.154 69.179 68.868 0.262 0.000 0.930 174 T HN 0.370 nan 8.240 nan 0.000 0.451 175 V N 7.852 127.793 119.914 0.045 0.000 2.338 175 V HA 0.284 4.403 4.120 -0.001 0.000 0.255 175 V C 0.543 176.651 176.094 0.024 0.000 1.082 175 V CA -0.690 61.626 62.300 0.026 0.000 0.951 175 V CB -0.322 31.485 31.823 -0.026 0.000 1.102 175 V HN 0.797 nan 8.190 nan 0.000 0.489 176 H N 2.496 121.559 119.070 -0.012 0.000 2.479 176 H HA 0.473 5.029 4.556 -0.001 0.000 0.335 176 H C 0.122 175.428 175.328 -0.037 0.000 1.142 176 H CA -0.262 55.769 56.048 -0.028 0.000 1.234 176 H CB 2.155 31.933 29.762 0.026 0.000 1.503 176 H HN 0.568 nan 8.280 nan 0.000 0.510 177 S N 2.039 117.744 115.700 0.009 0.000 2.600 177 S HA 0.104 4.573 4.470 -0.001 0.000 0.265 177 S C -0.591 174.102 174.600 0.155 0.000 1.325 177 S CA -0.527 57.646 58.200 -0.045 0.000 1.002 177 S CB 0.155 63.221 63.200 -0.224 0.000 0.921 177 S HN 0.470 nan 8.310 nan 0.000 0.554 178 Y N 0.164 120.527 120.300 0.106 0.000 2.314 178 Y HA 0.582 5.132 4.550 -0.001 0.000 0.334 178 Y C 0.682 176.632 175.900 0.083 0.000 1.266 178 Y CA -0.977 57.169 58.100 0.077 0.000 1.391 178 Y CB -0.406 38.075 38.460 0.036 0.000 1.306 178 Y HN 0.584 nan 8.280 nan 0.000 0.558 179 T N -2.049 112.676 114.554 0.285 0.000 2.888 179 T HA 0.303 4.652 4.350 -0.001 0.000 0.288 179 T C 0.435 175.235 174.700 0.168 0.000 1.063 179 T CA -1.007 61.209 62.100 0.194 0.000 1.010 179 T CB 1.307 70.237 68.868 0.102 0.000 1.214 179 T HN 0.629 nan 8.240 nan 0.000 0.533 180 N N 0.357 119.133 118.700 0.125 0.000 2.443 180 N HA -0.099 4.640 4.740 -0.001 0.000 0.184 180 N C 1.062 176.622 175.510 0.083 0.000 1.037 180 N CA 0.936 54.044 53.050 0.097 0.000 0.896 180 N CB -0.397 38.138 38.487 0.080 0.000 0.959 180 N HN 0.762 nan 8.380 nan 0.000 0.442 181 D N 0.115 120.569 120.400 0.089 0.000 2.378 181 D HA -0.000 4.639 4.640 -0.001 0.000 0.227 181 D C 0.310 176.726 176.300 0.192 0.000 1.012 181 D CA 0.418 54.490 54.000 0.120 0.000 0.905 181 D CB 0.343 41.208 40.800 0.107 0.000 0.895 181 D HN 0.310 nan 8.370 nan 0.000 0.532 182 Q N -0.430 119.433 119.800 0.106 0.000 2.207 182 Q HA 0.464 4.803 4.340 -0.001 0.000 0.237 182 Q C -0.276 175.751 176.000 0.046 0.000 0.998 182 Q CA -0.926 54.903 55.803 0.042 0.000 0.951 182 Q CB 1.129 29.860 28.738 -0.012 0.000 1.213 182 Q HN -0.084 nan 8.270 nan 0.000 0.499 183 R N 0.739 121.235 120.500 -0.006 0.000 2.460 183 R HA 0.250 4.589 4.340 -0.001 0.000 0.303 183 R C 0.822 177.084 176.300 -0.065 0.000 0.968 183 R CA -0.301 55.798 56.100 -0.003 0.000 0.889 183 R CB 0.715 31.029 30.300 0.025 0.000 1.123 183 R HN 0.579 nan 8.270 nan 0.000 0.455 184 I N 1.466 121.998 120.570 -0.063 0.000 2.076 184 I HA -0.187 3.982 4.170 -0.001 0.000 0.237 184 I C 1.010 177.081 176.117 -0.077 0.000 1.059 184 I CA 1.655 62.899 61.300 -0.093 0.000 1.317 184 I CB -0.429 37.531 38.000 -0.066 0.000 1.037 184 I HN 0.285 nan 8.210 nan 0.000 0.398 185 L N -0.142 121.053 121.223 -0.046 0.000 2.323 185 L HA 0.362 4.701 4.340 -0.001 0.000 0.265 185 L C -0.772 176.084 176.870 -0.024 0.000 1.012 185 L CA -1.185 53.633 54.840 -0.036 0.000 0.820 185 L CB 1.151 43.194 42.059 -0.027 0.000 1.334 185 L HN -0.037 nan 8.230 nan 0.000 0.427 186 D N 2.331 122.718 120.400 -0.021 0.000 2.854 186 D HA 0.254 4.893 4.640 -0.001 0.000 0.243 186 D C -0.220 176.080 176.300 -0.000 0.000 1.243 186 D CA 0.797 54.790 54.000 -0.012 0.000 0.883 186 D CB 0.286 41.079 40.800 -0.011 0.000 1.145 186 D HN 0.617 nan 8.370 nan 0.000 0.555 187 A N 2.016 124.844 122.820 0.012 0.000 2.606 187 A HA 0.597 4.917 4.320 -0.001 0.000 0.293 187 A C 0.266 177.880 177.584 0.050 0.000 1.082 187 A CA -0.682 51.369 52.037 0.023 0.000 0.685 187 A CB 1.503 20.515 19.000 0.020 0.000 1.284 187 A HN 0.345 nan 8.150 nan 0.000 0.408 191 K N 1.505 121.904 120.400 -0.001 0.000 2.001 191 K HA -0.122 4.197 4.320 -0.001 0.000 0.214 191 K C 0.106 176.829 176.600 0.205 0.000 1.050 191 K CA 1.950 58.285 56.287 0.079 0.000 0.934 191 K CB -0.254 32.244 32.500 -0.003 0.000 0.718 191 K HN 0.436 nan 8.250 nan 0.000 0.443 192 D N 0.434 121.081 120.400 0.411 0.000 2.336 192 D HA 0.029 4.669 4.640 -0.001 0.000 0.249 192 D C 0.957 177.284 176.300 0.044 0.000 1.213 192 D CA 0.062 54.149 54.000 0.144 0.000 0.870 192 D CB 0.569 41.390 40.800 0.036 0.000 1.076 192 D HN 0.172 nan 8.370 nan 0.000 0.483 193 L N 3.706 124.945 121.223 0.028 0.000 2.261 193 L HA -0.171 4.168 4.340 -0.001 0.000 0.216 193 L C 2.388 179.233 176.870 -0.041 0.000 1.114 193 L CA 0.777 55.618 54.840 0.003 0.000 0.777 193 L CB -0.133 41.931 42.059 0.008 0.000 0.910 193 L HN 0.319 nan 8.230 nan 0.000 0.440 194 R N 0.287 120.750 120.500 -0.062 0.000 2.062 194 R HA -0.054 4.286 4.340 -0.001 0.000 0.229 194 R C 2.074 178.289 176.300 -0.141 0.000 1.128 194 R CA 0.929 56.983 56.100 -0.076 0.000 0.960 194 R CB -0.458 29.805 30.300 -0.061 0.000 0.855 194 R HN 0.360 nan 8.270 nan 0.000 0.432 195 R N 0.824 121.169 120.500 -0.258 0.000 2.339 195 R HA 0.072 4.412 4.340 -0.001 0.000 0.199 195 R C 1.798 177.809 176.300 -0.481 0.000 1.018 195 R CA 0.581 56.408 56.100 -0.454 0.000 1.036 195 R CB -0.066 29.764 30.300 -0.784 0.000 0.899 195 R HN 0.181 nan 8.270 nan 0.000 0.473 196 A N 1.004 123.675 122.820 -0.247 0.000 2.072 196 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 196 A C 0.646 178.197 177.584 -0.055 0.000 1.156 196 A CA 0.409 52.405 52.037 -0.068 0.000 0.701 196 A CB 0.154 19.162 19.000 0.013 0.000 0.816 196 A HN 0.017 nan 8.150 nan 0.000 0.458 197 R N 0.029 120.484 120.500 -0.075 0.000 2.531 197 R HA 0.495 4.834 4.340 -0.001 0.000 0.273 197 R C 0.283 176.546 176.300 -0.063 0.000 1.070 197 R CA 0.119 56.186 56.100 -0.054 0.000 1.112 197 R CB -0.238 30.035 30.300 -0.045 0.000 1.049 197 R HN 0.212 nan 8.270 nan 0.000 0.508 198 A N 1.685 124.473 122.820 -0.054 0.000 2.572 198 A HA 0.116 4.436 4.320 -0.001 0.000 0.256 198 A C 1.412 178.945 177.584 -0.085 0.000 1.041 198 A CA 0.812 52.807 52.037 -0.069 0.000 0.790 198 A CB -0.168 18.800 19.000 -0.054 0.000 0.947 198 A HN 0.860 nan 8.150 nan 0.000 0.518 199 A N 3.145 125.882 122.820 -0.139 0.000 1.930 199 A HA 0.192 4.512 4.320 -0.001 0.000 0.217 199 A C 2.204 179.706 177.584 -0.138 0.000 1.175 199 A CA 1.930 53.868 52.037 -0.164 0.000 0.627 199 A CB -0.471 18.341 19.000 -0.314 0.000 0.815 199 A HN 1.742 nan 8.150 nan 0.000 0.443 200 A N -1.126 121.580 122.820 -0.189 0.000 2.178 200 A HA 0.123 4.442 4.320 -0.001 0.000 0.211 200 A C 1.738 179.324 177.584 0.003 0.000 1.157 200 A CA 0.858 52.861 52.037 -0.057 0.000 0.780 200 A CB -0.094 18.855 19.000 -0.086 0.000 0.828 200 A HN 0.369 nan 8.150 nan 0.000 0.476 201 E N 0.104 120.292 120.200 -0.021 0.000 2.250 201 E HA 0.117 4.466 4.350 -0.001 0.000 0.192 201 E C 0.121 176.723 176.600 0.004 0.000 0.986 201 E CA 0.478 56.874 56.400 -0.007 0.000 0.849 201 E CB 0.276 29.964 29.700 -0.019 0.000 0.797 201 E HN 0.452 nan 8.360 nan 0.000 0.482 202 S N -0.307 115.396 115.700 0.007 0.000 2.704 202 S HA 0.529 4.999 4.470 -0.001 0.000 0.296 202 S C -0.034 174.580 174.600 0.024 0.000 1.138 202 S CA -0.699 57.508 58.200 0.011 0.000 0.875 202 S CB 1.734 64.933 63.200 -0.002 0.000 1.151 202 S HN -0.025 nan 8.310 nan 0.000 0.500 203 I N 1.762 122.343 120.570 0.019 0.000 2.325 203 I HA 0.355 4.525 4.170 -0.001 0.000 0.291 203 I C -0.997 175.128 176.117 0.014 0.000 1.019 203 I CA -0.106 61.209 61.300 0.024 0.000 1.302 203 I CB 0.517 38.527 38.000 0.017 0.000 1.401 203 I HN 0.389 nan 8.210 nan 0.000 0.485 204 I N 9.315 129.895 120.570 0.017 0.000 2.428 204 I HA 0.273 4.442 4.170 -0.001 0.000 0.279 204 I C -2.174 173.942 176.117 -0.001 0.000 1.040 204 I CA -1.927 59.373 61.300 0.000 0.000 1.171 204 I CB 1.224 39.217 38.000 -0.010 0.000 1.312 204 I HN 0.276 nan 8.210 nan 0.000 0.470 205 P HA 0.131 nan 4.420 nan 0.000 0.271 205 P C -0.301 176.991 177.300 -0.013 0.000 1.216 205 P CA 0.153 63.250 63.100 -0.003 0.000 0.771 205 P CB 1.702 33.400 31.700 -0.003 0.000 0.864 206 T N 0.577 115.124 114.554 -0.011 0.000 2.754 206 T HA 0.557 4.907 4.350 -0.001 0.000 0.296 206 T C -0.691 174.002 174.700 -0.013 0.000 1.205 206 T CA -0.350 61.738 62.100 -0.020 0.000 1.009 206 T CB 1.092 69.939 68.868 -0.035 0.000 1.368 206 T HN 0.493 nan 8.240 nan 0.000 0.509 207 T N -0.701 113.844 114.554 -0.015 0.000 2.912 207 T HA 0.733 5.083 4.350 -0.001 0.000 0.280 207 T C -0.224 174.467 174.700 -0.016 0.000 0.989 207 T CA -0.549 61.544 62.100 -0.011 0.000 0.995 207 T CB 1.483 70.347 68.868 -0.007 0.000 1.077 207 T HN 0.704 nan 8.240 nan 0.000 0.531 208 T N -1.086 113.461 114.554 -0.012 0.000 2.923 208 T HA 0.607 4.957 4.350 -0.001 0.000 0.311 208 T C 0.806 175.498 174.700 -0.013 0.000 1.183 208 T CA -0.083 62.008 62.100 -0.015 0.000 1.020 208 T CB 1.252 70.117 68.868 -0.005 0.000 1.165 208 T HN 0.935 nan 8.240 nan 0.000 0.482 209 G N 1.019 109.809 108.800 -0.016 0.000 3.020 209 G HA2 0.413 4.372 3.960 -0.001 0.000 0.217 209 G HA3 0.413 4.372 3.960 -0.001 0.000 0.217 209 G C 1.583 176.470 174.900 -0.022 0.000 1.144 209 G CA 0.765 45.856 45.100 -0.016 0.000 0.760 209 G HN 0.977 nan 8.290 nan 0.000 0.548 210 A N 1.734 124.539 122.820 -0.024 0.000 1.896 210 A HA -0.005 4.315 4.320 -0.001 0.000 0.220 210 A C 2.791 180.347 177.584 -0.048 0.000 1.206 210 A CA 2.723 54.739 52.037 -0.034 0.000 0.647 210 A CB -0.965 18.016 19.000 -0.031 0.000 0.828 210 A HN 0.871 nan 8.150 nan 0.000 0.455 211 A N -0.690 122.104 122.820 -0.043 0.000 1.908 211 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 211 A C 2.056 179.608 177.584 -0.053 0.000 1.181 211 A CA 2.284 54.288 52.037 -0.054 0.000 0.627 211 A CB -0.404 18.572 19.000 -0.040 0.000 0.818 211 A HN 0.499 nan 8.150 nan 0.000 0.445 212 K N 0.311 120.688 120.400 -0.039 0.000 2.031 212 K HA 0.156 4.476 4.320 -0.001 0.000 0.205 212 K C 2.088 178.666 176.600 -0.037 0.000 1.049 212 K CA 1.276 57.542 56.287 -0.035 0.000 0.939 212 K CB -0.706 31.780 32.500 -0.024 0.000 0.717 212 K HN 0.378 nan 8.250 nan 0.000 0.438 213 A N 0.924 123.724 122.820 -0.034 0.000 2.076 213 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 213 A C 2.309 179.868 177.584 -0.042 0.000 1.160 213 A CA 1.310 53.328 52.037 -0.031 0.000 0.653 213 A CB -0.866 18.120 19.000 -0.024 0.000 0.801 213 A HN 0.080 nan 8.150 nan 0.000 0.455 214 V N -0.206 119.672 119.914 -0.060 0.000 2.282 214 V HA -0.337 3.783 4.120 -0.001 0.000 0.249 214 V C 3.014 179.068 176.094 -0.066 0.000 1.057 214 V CA 2.086 64.340 62.300 -0.077 0.000 1.032 214 V CB -1.023 30.735 31.823 -0.109 0.000 0.645 214 V HN 0.649 nan 8.190 nan 0.000 0.447 215 A N -0.664 122.119 122.820 -0.061 0.000 2.084 215 A HA -0.177 4.143 4.320 -0.001 0.000 0.221 215 A C 2.070 179.632 177.584 -0.037 0.000 1.161 215 A CA 1.627 53.633 52.037 -0.053 0.000 0.653 215 A CB -0.563 18.408 19.000 -0.048 0.000 0.802 215 A HN 0.586 nan 8.150 nan 0.000 0.457 216 L N -0.522 120.682 121.223 -0.032 0.000 2.376 216 L HA -0.096 4.243 4.340 -0.001 0.000 0.219 216 L C 2.147 179.002 176.870 -0.025 0.000 1.133 216 L CA 1.135 55.961 54.840 -0.023 0.000 0.816 216 L CB -0.256 41.792 42.059 -0.018 0.000 0.933 216 L HN 0.492 nan 8.230 nan 0.000 0.449 217 V N -4.796 115.099 119.914 -0.032 0.000 3.484 217 V HA 0.209 4.329 4.120 -0.001 0.000 0.252 217 V C 0.860 176.935 176.094 -0.031 0.000 1.282 217 V CA -0.101 62.179 62.300 -0.032 0.000 1.104 217 V CB 0.384 32.183 31.823 -0.039 0.000 0.868 217 V HN 0.130 nan 8.190 nan 0.000 0.457 218 L N 1.656 122.855 121.223 -0.041 0.000 2.433 218 L HA 0.458 4.798 4.340 -0.001 0.000 0.256 218 L C -1.877 174.965 176.870 -0.046 0.000 1.063 218 L CA -1.518 53.299 54.840 -0.040 0.000 0.922 218 L CB 1.842 43.864 42.059 -0.061 0.000 1.238 218 L HN 0.049 nan 8.230 nan 0.000 0.466 219 P HA -0.227 nan 4.420 nan 0.000 0.216 219 P C 0.971 178.252 177.300 -0.031 0.000 1.157 219 P CA 1.397 64.485 63.100 -0.021 0.000 0.880 219 P CB 0.400 32.098 31.700 -0.003 0.000 0.791 220 E N -0.388 119.798 120.200 -0.023 0.000 2.130 220 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 220 E C 1.739 178.265 176.600 -0.123 0.000 0.998 220 E CA 0.987 57.369 56.400 -0.031 0.000 0.806 220 E CB -1.204 28.540 29.700 0.074 0.000 0.738 220 E HN 0.281 nan 8.360 nan 0.000 0.459 221 L N 0.833 121.940 121.223 -0.192 0.000 2.650 221 L HA 0.015 4.355 4.340 -0.001 0.000 0.235 221 L C 1.062 177.863 176.870 -0.115 0.000 1.149 221 L CA 0.004 54.721 54.840 -0.205 0.000 0.887 221 L CB -0.422 41.496 42.059 -0.236 0.000 1.021 221 L HN 0.022 nan 8.230 nan 0.000 0.441 222 K N 1.376 121.729 120.400 -0.079 0.000 2.453 222 K HA 0.055 4.375 4.320 -0.001 0.000 0.280 222 K C 1.116 177.689 176.600 -0.046 0.000 1.045 222 K CA 0.949 57.204 56.287 -0.052 0.000 1.059 222 K CB 0.247 32.727 32.500 -0.035 0.000 0.901 222 K HN 0.290 nan 8.250 nan 0.000 0.475 223 G N 3.976 112.752 108.800 -0.041 0.000 2.179 223 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 223 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 223 G C 0.641 175.520 174.900 -0.036 0.000 0.977 223 G CA 0.652 45.733 45.100 -0.032 0.000 0.641 223 G HN 0.733 nan 8.290 nan 0.000 0.533 224 K N -0.782 119.587 120.400 -0.052 0.000 2.348 224 K HA 0.456 4.775 4.320 -0.001 0.000 0.194 224 K C 0.996 177.565 176.600 -0.051 0.000 1.052 224 K CA 0.189 56.444 56.287 -0.052 0.000 1.004 224 K CB 0.503 32.958 32.500 -0.075 0.000 0.873 224 K HN 0.387 nan 8.250 nan 0.000 0.523 225 L N 0.579 121.767 121.223 -0.058 0.000 2.313 225 L HA 0.431 4.770 4.340 -0.001 0.000 0.268 225 L C -0.304 176.542 176.870 -0.040 0.000 1.010 225 L CA -1.042 53.766 54.840 -0.053 0.000 0.814 225 L CB 1.369 43.383 42.059 -0.075 0.000 1.304 225 L HN 0.004 nan 8.230 nan 0.000 0.441 226 N N -0.847 117.833 118.700 -0.033 0.000 3.348 226 N HA 0.681 5.421 4.740 -0.001 0.000 0.233 226 N C -1.252 174.247 175.510 -0.018 0.000 1.440 226 N CA 0.235 53.271 53.050 -0.024 0.000 0.887 226 N CB 2.335 40.811 38.487 -0.018 0.000 1.410 226 N HN 0.821 nan 8.380 nan 0.000 0.502 227 G N -0.295 108.497 108.800 -0.012 0.000 2.341 227 G HA2 0.577 4.536 3.960 -0.001 0.000 0.299 227 G HA3 0.577 4.536 3.960 -0.001 0.000 0.299 227 G C -1.539 173.360 174.900 -0.001 0.000 1.274 227 G CA -0.038 45.059 45.100 -0.005 0.000 0.853 227 G HN 0.770 nan 8.290 nan 0.000 0.493 228 M N -1.703 117.901 119.600 0.007 0.000 2.924 228 M HA 0.899 5.378 4.480 -0.001 0.000 0.271 228 M C -1.055 175.257 176.300 0.019 0.000 1.280 228 M CA -1.018 54.287 55.300 0.008 0.000 0.813 228 M CB 1.752 34.355 32.600 0.005 0.000 1.658 228 M HN 1.786 nan 8.290 nan 0.000 0.467 229 A N 1.190 124.020 122.820 0.016 0.000 2.401 229 A HA 0.935 5.255 4.320 -0.001 0.000 0.310 229 A C -1.357 176.244 177.584 0.028 0.000 1.075 229 A CA -0.746 51.309 52.037 0.031 0.000 0.746 229 A CB 2.013 21.020 19.000 0.012 0.000 1.277 229 A HN 0.932 nan 8.150 nan 0.000 0.425 230 M N 2.679 122.308 119.600 0.049 0.000 2.090 230 M HA 0.326 4.806 4.480 -0.001 0.000 0.277 230 M C -0.690 175.651 176.300 0.068 0.000 0.935 230 M CA -0.283 55.042 55.300 0.041 0.000 0.966 230 M CB 1.507 34.124 32.600 0.030 0.000 1.635 230 M HN 0.656 nan 8.290 nan 0.000 0.446 231 R N 2.644 123.182 120.500 0.064 0.000 2.254 231 R HA 0.605 4.944 4.340 -0.001 0.000 0.318 231 R C -0.473 175.884 176.300 0.096 0.000 1.031 231 R CA -0.327 55.833 56.100 0.100 0.000 0.905 231 R CB 1.114 31.463 30.300 0.082 0.000 1.050 231 R HN 0.580 nan 8.270 nan 0.000 0.456 232 V N 0.526 120.503 119.914 0.105 0.000 3.166 232 V HA 0.535 4.654 4.120 -0.001 0.000 0.317 232 V C -2.306 173.886 176.094 0.163 0.000 1.136 232 V CA -2.694 59.666 62.300 0.099 0.000 1.035 232 V CB 1.974 33.831 31.823 0.057 0.000 1.110 232 V HN 0.456 nan 8.190 nan 0.000 0.450 233 P HA 0.166 nan 4.420 nan 0.000 0.262 233 P C -0.232 177.164 177.300 0.160 0.000 1.647 233 P CA 0.512 63.765 63.100 0.256 0.000 0.865 233 P CB -0.961 30.832 31.700 0.156 0.000 1.834 234 T N -3.135 111.388 114.554 -0.052 0.000 2.863 234 T HA 0.439 4.788 4.350 -0.001 0.000 0.285 234 T C -2.277 171.954 174.700 -0.783 0.000 1.009 234 T CA -2.439 59.517 62.100 -0.240 0.000 0.989 234 T CB 2.408 71.185 68.868 -0.151 0.000 1.004 234 T HN -0.135 nan 8.240 nan 0.000 0.455 235 P HA 0.202 nan 4.420 nan 0.000 0.255 235 P C -0.232 176.802 177.300 -0.443 0.000 1.248 235 P CA 0.219 62.816 63.100 -0.838 0.000 0.807 235 P CB 0.067 31.583 31.700 -0.307 0.000 1.150 236 N N -1.168 117.336 118.700 -0.326 0.000 3.452 236 N HA 0.254 4.993 4.740 -0.001 0.000 0.231 236 N C -1.949 173.451 175.510 -0.184 0.000 1.264 236 N CA -0.150 52.776 53.050 -0.207 0.000 0.928 236 N CB 0.814 39.202 38.487 -0.165 0.000 1.547 236 N HN -0.264 nan 8.380 nan 0.000 0.509 237 V N 0.285 120.086 119.914 -0.188 0.000 3.264 237 V HA -0.063 4.056 4.120 -0.001 0.000 0.470 237 V C -0.562 175.343 176.094 -0.315 0.000 0.682 237 V CA 0.300 62.483 62.300 -0.196 0.000 2.011 237 V CB -1.458 30.318 31.823 -0.078 0.000 2.470 237 V HN 0.803 nan 8.190 nan 0.000 0.498 238 S N 2.391 117.727 115.700 -0.607 0.000 2.709 238 S HA 0.934 5.404 4.470 -0.001 0.000 0.302 238 S C -0.541 173.683 174.600 -0.627 0.000 1.127 238 S CA -0.404 57.348 58.200 -0.747 0.000 0.905 238 S CB 2.599 65.005 63.200 -1.323 0.000 1.151 238 S HN 1.599 nan 8.310 nan 0.000 0.510 239 V N 1.491 121.186 119.914 -0.365 0.000 2.777 239 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 239 V C -1.219 174.868 176.094 -0.012 0.000 1.112 239 V CA -0.450 61.692 62.300 -0.263 0.000 0.917 239 V CB 1.843 33.293 31.823 -0.621 0.000 1.018 239 V HN 0.687 nan 8.190 nan 0.000 0.426 240 V N 4.888 124.878 119.914 0.126 0.000 2.567 240 V HA 0.538 4.657 4.120 -0.001 0.000 0.289 240 V C -0.502 175.611 176.094 0.032 0.000 1.049 240 V CA -0.199 62.190 62.300 0.148 0.000 0.969 240 V CB 1.913 33.877 31.823 0.235 0.000 0.995 240 V HN 0.987 nan 8.190 nan 0.000 0.471 241 D N 3.817 124.243 120.400 0.043 0.000 2.389 241 D HA 0.347 4.987 4.640 -0.001 0.000 0.256 241 D C -1.146 175.187 176.300 0.056 0.000 1.239 241 D CA -0.390 53.612 54.000 0.003 0.000 0.925 241 D CB 1.305 42.078 40.800 -0.045 0.000 1.145 241 D HN 0.307 nan 8.370 nan 0.000 0.542 242 L N 4.191 125.484 121.223 0.117 0.000 2.282 242 L HA 0.635 4.974 4.340 -0.001 0.000 0.288 242 L C -1.398 175.520 176.870 0.079 0.000 1.033 242 L CA -0.561 54.357 54.840 0.129 0.000 0.807 242 L CB 1.635 43.849 42.059 0.259 0.000 1.209 242 L HN 0.229 nan 8.230 nan 0.000 0.423 243 V N 5.665 125.606 119.914 0.046 0.000 2.376 243 V HA 0.874 4.993 4.120 -0.001 0.000 0.287 243 V C -0.050 176.060 176.094 0.026 0.000 1.015 243 V CA -0.101 62.215 62.300 0.026 0.000 0.834 243 V CB 0.998 32.827 31.823 0.010 0.000 1.001 243 V HN 1.013 nan 8.190 nan 0.000 0.428 244 A N 3.884 126.723 122.820 0.031 0.000 2.454 244 A HA 0.825 5.144 4.320 -0.001 0.000 0.302 244 A C -0.669 176.928 177.584 0.022 0.000 1.079 244 A CA -0.641 51.413 52.037 0.029 0.000 0.731 244 A CB 1.786 20.813 19.000 0.046 0.000 1.299 244 A HN 0.600 nan 8.150 nan 0.000 0.413 245 E N 1.389 121.602 120.200 0.022 0.000 2.115 245 E HA 0.391 4.740 4.350 -0.001 0.000 0.282 245 E C -1.060 175.564 176.600 0.040 0.000 0.987 245 E CA -0.401 56.012 56.400 0.021 0.000 0.797 245 E CB 0.847 30.557 29.700 0.017 0.000 1.086 245 E HN 0.450 nan 8.360 nan 0.000 0.397 246 L N 3.197 124.445 121.223 0.041 0.000 2.431 246 L HA 0.143 4.482 4.340 -0.001 0.000 0.260 246 L C 1.785 178.702 176.870 0.078 0.000 1.098 246 L CA 0.103 54.989 54.840 0.078 0.000 0.800 246 L CB 0.530 42.632 42.059 0.071 0.000 1.210 246 L HN 0.558 nan 8.230 nan 0.000 0.465 247 E N 0.258 120.523 120.200 0.108 0.000 2.016 247 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 247 E C 0.295 176.940 176.600 0.076 0.000 0.985 247 E CA 1.002 57.453 56.400 0.085 0.000 0.802 247 E CB 0.164 29.916 29.700 0.088 0.000 0.762 247 E HN 0.237 nan 8.360 nan 0.000 0.448 248 K N 1.680 122.144 120.400 0.106 0.000 2.095 248 K HA 0.118 4.438 4.320 -0.001 0.000 0.252 248 K C -0.248 176.394 176.600 0.072 0.000 0.977 248 K CA -0.328 56.016 56.287 0.094 0.000 0.900 248 K CB 0.917 33.491 32.500 0.124 0.000 1.060 248 K HN -0.083 nan 8.250 nan 0.000 0.449 249 E N 1.783 122.009 120.200 0.044 0.000 2.324 249 E HA 0.132 4.482 4.350 -0.001 0.000 0.271 249 E C 0.337 176.931 176.600 -0.010 0.000 1.028 249 E CA -0.304 56.101 56.400 0.008 0.000 0.890 249 E CB 0.281 29.986 29.700 0.008 0.000 1.004 249 E HN 0.361 nan 8.360 nan 0.000 0.431 250 V N -0.294 119.569 119.914 -0.086 0.000 3.158 250 V HA 0.858 4.977 4.120 -0.001 0.000 0.315 250 V C 0.022 176.040 176.094 -0.127 0.000 1.148 250 V CA -0.812 61.386 62.300 -0.171 0.000 1.042 250 V CB 1.934 33.460 31.823 -0.495 0.000 1.101 250 V HN 0.753 nan 8.190 nan 0.000 0.448 251 T N -2.309 112.170 114.554 -0.126 0.000 2.906 251 T HA 0.566 4.916 4.350 -0.001 0.000 0.295 251 T C 0.713 175.358 174.700 -0.092 0.000 1.075 251 T CA -0.006 62.048 62.100 -0.077 0.000 1.005 251 T CB 1.473 70.320 68.868 -0.035 0.000 1.136 251 T HN 0.695 nan 8.240 nan 0.000 0.498 252 V N 1.581 121.459 119.914 -0.060 0.000 2.282 252 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 252 V C 2.658 178.740 176.094 -0.019 0.000 1.057 252 V CA 2.449 64.723 62.300 -0.043 0.000 1.032 252 V CB -1.092 30.720 31.823 -0.018 0.000 0.645 252 V HN 0.960 nan 8.190 nan 0.000 0.447 253 E N 0.078 120.275 120.200 -0.005 0.000 2.130 253 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 253 E C 2.149 178.760 176.600 0.019 0.000 0.998 253 E CA 1.717 58.126 56.400 0.015 0.000 0.806 253 E CB -0.310 29.399 29.700 0.015 0.000 0.738 253 E HN 0.704 nan 8.360 nan 0.000 0.459 254 E N -0.105 120.099 120.200 0.006 0.000 2.107 254 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 254 E C 2.105 178.759 176.600 0.089 0.000 0.982 254 E CA 0.938 57.374 56.400 0.061 0.000 0.809 254 E CB 0.057 29.793 29.700 0.060 0.000 0.756 254 E HN 0.069 nan 8.360 nan 0.000 0.459 255 V N 1.687 121.561 119.914 -0.067 0.000 2.261 255 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 255 V C 1.707 177.837 176.094 0.059 0.000 1.047 255 V CA 2.100 64.363 62.300 -0.060 0.000 1.015 255 V CB -0.569 31.163 31.823 -0.151 0.000 0.642 255 V HN 0.252 nan 8.190 nan 0.000 0.446 256 N N -0.013 118.718 118.700 0.053 0.000 2.244 256 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 256 N C 1.856 177.307 175.510 -0.099 0.000 1.016 256 N CA 1.132 54.235 53.050 0.088 0.000 0.866 256 N CB -0.298 38.325 38.487 0.226 0.000 0.980 256 N HN 0.474 nan 8.380 nan 0.000 0.430 257 A N 0.948 123.742 122.820 -0.043 0.000 1.902 257 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 257 A C 2.279 179.820 177.584 -0.072 0.000 1.181 257 A CA 1.659 53.648 52.037 -0.080 0.000 0.623 257 A CB -0.866 18.128 19.000 -0.010 0.000 0.818 257 A HN 0.332 nan 8.150 nan 0.000 0.443 258 A N -0.313 122.528 122.820 0.036 0.000 1.898 258 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 258 A C 2.187 179.773 177.584 0.005 0.000 1.181 258 A CA 1.420 53.488 52.037 0.052 0.000 0.620 258 A CB -0.557 18.556 19.000 0.187 0.000 0.819 258 A HN 0.464 nan 8.150 nan 0.000 0.442 259 L N -0.623 120.601 121.223 0.002 0.000 1.976 259 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 259 L C 2.642 179.414 176.870 -0.164 0.000 1.071 259 L CA 1.995 56.827 54.840 -0.012 0.000 0.746 259 L CB -0.525 41.569 42.059 0.059 0.000 0.890 259 L HN 0.450 nan 8.230 nan 0.000 0.432 260 K N 0.306 120.406 120.400 -0.501 0.000 2.059 260 K HA -0.285 4.034 4.320 -0.001 0.000 0.212 260 K C 2.070 178.530 176.600 -0.233 0.000 1.050 260 K CA 1.874 57.782 56.287 -0.632 0.000 0.927 260 K CB -0.177 31.825 32.500 -0.831 0.000 0.714 260 K HN 0.315 nan 8.250 nan 0.000 0.447 261 A N 0.819 123.542 122.820 -0.162 0.000 1.877 261 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 261 A C 2.331 179.886 177.584 -0.047 0.000 1.186 261 A CA 2.010 53.998 52.037 -0.082 0.000 0.620 261 A CB -0.836 18.126 19.000 -0.063 0.000 0.822 261 A HN 0.526 nan 8.150 nan 0.000 0.443 262 A N -0.340 122.459 122.820 -0.036 0.000 1.972 262 A HA 0.189 4.509 4.320 -0.001 0.000 0.219 262 A C 2.405 179.994 177.584 0.009 0.000 1.169 262 A CA 1.919 53.952 52.037 -0.007 0.000 0.635 262 A CB -0.815 18.194 19.000 0.015 0.000 0.810 262 A HN 1.059 nan 8.150 nan 0.000 0.446 263 A N -0.372 122.453 122.820 0.009 0.000 2.014 263 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 263 A C 1.740 179.342 177.584 0.030 0.000 1.163 263 A CA 1.328 53.390 52.037 0.042 0.000 0.652 263 A CB -0.288 18.761 19.000 0.083 0.000 0.808 263 A HN 0.622 nan 8.150 nan 0.000 0.449 264 E N -0.975 119.228 120.200 0.006 0.000 2.479 264 E HA 0.182 4.532 4.350 -0.001 0.000 0.193 264 E C 1.299 177.901 176.600 0.003 0.000 1.049 264 E CA 0.222 56.627 56.400 0.007 0.000 0.870 264 E CB 0.348 30.045 29.700 -0.005 0.000 0.944 264 E HN 0.571 nan 8.360 nan 0.000 0.492 265 G N 0.956 109.756 108.800 0.000 0.000 2.665 265 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.204 265 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.204 265 G C 0.895 175.796 174.900 0.001 0.000 1.883 265 G CA 0.016 45.115 45.100 -0.002 0.000 0.734 265 G HN 0.121 nan 8.290 nan 0.000 0.811 266 E N -0.050 120.148 120.200 -0.003 0.000 2.048 266 E HA -0.122 4.227 4.350 -0.001 0.000 0.202 266 E C 2.000 178.600 176.600 -0.000 0.000 1.021 266 E CA 1.164 57.562 56.400 -0.004 0.000 0.825 266 E CB -0.290 29.405 29.700 -0.008 0.000 0.756 266 E HN 0.298 nan 8.360 nan 0.000 0.454 267 L N 1.155 122.383 121.223 0.008 0.000 2.627 267 L HA 0.070 4.410 4.340 -0.001 0.000 0.232 267 L C 1.052 177.937 176.870 0.025 0.000 1.150 267 L CA -0.199 54.651 54.840 0.017 0.000 0.917 267 L CB -0.113 41.966 42.059 0.034 0.000 1.104 267 L HN 0.057 nan 8.230 nan 0.000 0.445 268 K N 1.031 121.443 120.400 0.020 0.000 2.489 268 K HA 0.036 4.355 4.320 -0.001 0.000 0.278 268 K C 1.060 177.674 176.600 0.023 0.000 1.000 268 K CA 1.230 57.532 56.287 0.026 0.000 1.012 268 K CB 0.702 33.214 32.500 0.020 0.000 0.903 268 K HN 0.275 nan 8.250 nan 0.000 0.485 269 G N 4.078 112.897 108.800 0.030 0.000 2.299 269 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.237 269 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.237 269 G C 0.852 175.769 174.900 0.029 0.000 1.027 269 G CA 0.265 45.380 45.100 0.025 0.000 0.619 269 G HN 0.550 nan 8.290 nan 0.000 0.513 270 I N -0.338 120.251 120.570 0.033 0.000 2.947 270 I HA 0.392 4.561 4.170 -0.001 0.000 0.263 270 I C 0.880 177.038 176.117 0.067 0.000 1.130 270 I CA 0.501 61.824 61.300 0.038 0.000 1.448 270 I CB -0.230 37.782 38.000 0.019 0.000 1.222 270 I HN 0.242 nan 8.210 nan 0.000 0.453 271 L N 1.471 122.739 121.223 0.074 0.000 2.313 271 L HA 0.722 5.061 4.340 -0.001 0.000 0.283 271 L C -0.300 176.637 176.870 0.112 0.000 1.013 271 L CA -0.230 54.673 54.840 0.105 0.000 0.816 271 L CB 1.262 43.389 42.059 0.113 0.000 1.236 271 L HN 0.094 nan 8.230 nan 0.000 0.419 272 A N 4.257 127.159 122.820 0.136 0.000 2.356 272 A HA 0.680 5.000 4.320 -0.001 0.000 0.323 272 A C -1.952 175.761 177.584 0.216 0.000 1.119 272 A CA -0.469 51.662 52.037 0.156 0.000 0.790 272 A CB 1.065 20.151 19.000 0.143 0.000 1.273 272 A HN 0.702 nan 8.150 nan 0.000 0.452 273 Y N 1.019 121.361 120.300 0.071 0.000 2.391 273 Y HA 0.602 5.152 4.550 -0.001 0.000 0.341 273 Y C -0.093 175.855 175.900 0.081 0.000 0.965 273 Y CA -0.328 57.810 58.100 0.064 0.000 1.067 273 Y CB 1.958 40.444 38.460 0.043 0.000 1.199 273 Y HN 0.726 nan 8.280 nan 0.000 0.450 274 S N 4.510 120.011 115.700 -0.333 0.000 2.532 274 S HA 0.409 4.879 4.470 -0.001 0.000 0.299 274 S C -0.541 173.844 174.600 -0.358 0.000 1.105 274 S CA -0.567 57.505 58.200 -0.212 0.000 1.018 274 S CB 1.150 64.372 63.200 0.036 0.000 1.021 274 S HN 0.879 nan 8.310 nan 0.000 0.483 275 E N 2.150 122.223 120.200 -0.212 0.000 2.558 275 E HA 0.179 4.529 4.350 -0.001 0.000 0.205 275 E C -0.444 176.122 176.600 -0.057 0.000 1.006 275 E CA -0.176 56.137 56.400 -0.146 0.000 0.961 275 E CB 0.530 30.188 29.700 -0.069 0.000 1.044 275 E HN 0.590 nan 8.360 nan 0.000 0.465 276 E N 2.020 122.196 120.200 -0.041 0.000 2.242 276 E HA 0.181 4.530 4.350 -0.001 0.000 0.275 276 E C -2.222 174.381 176.600 0.006 0.000 1.002 276 E CA -2.179 54.206 56.400 -0.024 0.000 0.841 276 E CB 1.441 31.113 29.700 -0.047 0.000 1.109 276 E HN -0.044 nan 8.360 nan 0.000 0.394 277 P HA 0.209 nan 4.420 nan 0.000 0.225 277 P C -0.292 177.024 177.300 0.027 0.000 1.813 277 P CA 0.062 63.181 63.100 0.031 0.000 1.013 277 P CB -0.085 31.623 31.700 0.014 0.000 1.961 278 L N 1.573 122.823 121.223 0.044 0.000 2.448 278 L HA 0.651 4.990 4.340 -0.001 0.000 0.258 278 L C 1.047 177.930 176.870 0.021 0.000 1.104 278 L CA -1.111 53.709 54.840 -0.033 0.000 0.800 278 L CB 1.278 43.234 42.059 -0.170 0.000 1.241 278 L HN 0.046 nan 8.230 nan 0.000 0.472 279 V N -3.127 116.711 119.914 -0.128 0.000 3.167 279 V HA 0.369 4.488 4.120 -0.001 0.000 0.310 279 V C 0.865 176.751 176.094 -0.346 0.000 1.207 279 V CA 0.026 62.278 62.300 -0.080 0.000 1.059 279 V CB 1.458 33.291 31.823 0.017 0.000 1.079 279 V HN 0.894 nan 8.190 nan 0.000 0.446 280 S N 0.661 116.241 115.700 -0.199 0.000 2.381 280 S HA -0.257 4.213 4.470 -0.001 0.000 0.230 280 S C 1.840 176.334 174.600 -0.178 0.000 1.052 280 S CA 2.073 60.156 58.200 -0.195 0.000 1.068 280 S CB -0.772 62.474 63.200 0.077 0.000 0.918 280 S HN 0.848 nan 8.310 nan 0.000 0.448 281 R N 1.535 121.951 120.500 -0.140 0.000 2.170 281 R HA -0.067 4.272 4.340 -0.001 0.000 0.242 281 R C 1.702 177.888 176.300 -0.191 0.000 1.145 281 R CA 1.515 57.533 56.100 -0.137 0.000 0.984 281 R CB -1.194 29.040 30.300 -0.109 0.000 0.869 281 R HN 0.621 nan 8.270 nan 0.000 0.455 282 D N -0.699 119.528 120.400 -0.289 0.000 2.264 282 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 282 D C 1.014 176.958 176.300 -0.594 0.000 0.966 282 D CA 1.082 54.814 54.000 -0.446 0.000 0.864 282 D CB -0.069 40.369 40.800 -0.602 0.000 0.933 282 D HN 0.344 nan 8.370 nan 0.000 0.499 283 Y N -0.154 119.938 120.300 -0.347 0.000 2.458 283 Y HA 0.137 4.686 4.550 -0.003 0.000 0.256 283 Y C 0.542 176.357 175.900 -0.142 0.000 1.159 283 Y CA -0.714 57.229 58.100 -0.261 0.000 1.261 283 Y CB -0.155 38.109 38.460 -0.326 0.000 1.119 283 Y HN -0.239 nan 8.280 nan 0.000 0.524 284 N N 1.315 119.992 118.700 -0.039 0.000 2.423 284 N HA 0.249 4.988 4.740 -0.001 0.000 0.275 284 N C 0.888 176.421 175.510 0.040 0.000 1.283 284 N CA 1.468 54.515 53.050 -0.005 0.000 0.932 284 N CB -0.005 38.444 38.487 -0.064 0.000 1.185 284 N HN 0.533 nan 8.380 nan 0.000 0.483 285 G N 1.408 110.275 108.800 0.111 0.000 2.168 285 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.197 285 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.197 285 G C -0.157 174.741 174.900 -0.003 0.000 0.997 285 G CA -0.035 45.115 45.100 0.083 0.000 0.658 285 G HN 0.583 nan 8.290 nan 0.000 0.513 286 S N 0.575 116.289 115.700 0.024 0.000 2.564 286 S HA 0.459 4.928 4.470 -0.001 0.000 0.278 286 S C 1.611 176.164 174.600 -0.077 0.000 1.333 286 S CA 0.540 58.744 58.200 0.007 0.000 1.048 286 S CB 1.545 64.825 63.200 0.133 0.000 0.900 286 S HN 0.942 nan 8.310 nan 0.000 0.505 287 T N -1.706 112.742 114.554 -0.176 0.000 3.037 287 T HA 0.093 4.443 4.350 -0.001 0.000 0.251 287 T C 0.765 175.404 174.700 -0.102 0.000 1.079 287 T CA 0.098 61.985 62.100 -0.356 0.000 1.067 287 T CB -0.607 67.937 68.868 -0.539 0.000 0.948 287 T HN 0.489 nan 8.240 nan 0.000 0.496 288 V N 0.864 120.773 119.914 -0.008 0.000 2.924 288 V HA 0.421 4.540 4.120 -0.001 0.000 0.305 288 V C 1.145 177.297 176.094 0.097 0.000 1.073 288 V CA -0.283 62.049 62.300 0.053 0.000 1.098 288 V CB 0.912 32.785 31.823 0.083 0.000 1.000 288 V HN 0.269 nan 8.190 nan 0.000 0.484 289 S N 1.196 116.956 115.700 0.099 0.000 2.501 289 S HA 0.158 4.628 4.470 -0.001 0.000 0.220 289 S C 0.795 175.481 174.600 0.143 0.000 0.997 289 S CA 0.799 59.070 58.200 0.117 0.000 0.919 289 S CB 0.046 63.289 63.200 0.071 0.000 0.778 289 S HN 1.022 nan 8.310 nan 0.000 0.523 290 S N 0.863 116.654 115.700 0.150 0.000 2.584 290 S HA 0.365 4.834 4.470 -0.001 0.000 0.282 290 S C -1.365 173.321 174.600 0.144 0.000 1.138 290 S CA -0.530 57.774 58.200 0.172 0.000 0.987 290 S CB 1.187 64.511 63.200 0.207 0.000 1.137 290 S HN 0.088 nan 8.310 nan 0.000 0.457 291 T N 5.662 120.289 114.554 0.121 0.000 2.791 291 T HA 0.434 4.784 4.350 -0.001 0.000 0.288 291 T C 0.049 174.790 174.700 0.067 0.000 0.999 291 T CA -0.531 61.639 62.100 0.118 0.000 0.952 291 T CB 0.358 69.310 68.868 0.141 0.000 0.938 291 T HN 0.540 nan 8.240 nan 0.000 0.444 292 I N 3.060 123.649 120.570 0.032 0.000 2.533 292 I HA 0.090 4.260 4.170 -0.001 0.000 0.284 292 I C 0.745 176.801 176.117 -0.101 0.000 1.109 292 I CA -0.200 61.052 61.300 -0.080 0.000 1.412 292 I CB 0.226 38.239 38.000 0.023 0.000 1.396 292 I HN 0.685 nan 8.210 nan 0.000 0.543 293 D N 5.460 125.777 120.400 -0.139 0.000 2.483 293 D HA 0.353 4.993 4.640 -0.001 0.000 0.220 293 D C 1.191 177.410 176.300 -0.134 0.000 1.173 293 D CA -0.053 53.903 54.000 -0.073 0.000 0.964 293 D CB 0.869 41.608 40.800 -0.101 0.000 1.046 293 D HN 0.633 nan 8.370 nan 0.000 0.517 294 A N 3.661 126.345 122.820 -0.227 0.000 1.978 294 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 294 A C 2.036 179.577 177.584 -0.071 0.000 1.170 294 A CA 0.897 52.827 52.037 -0.180 0.000 0.636 294 A CB -0.429 18.304 19.000 -0.445 0.000 0.810 294 A HN 0.676 nan 8.150 nan 0.000 0.448 295 L N -0.625 120.557 121.223 -0.068 0.000 2.275 295 L HA -0.078 4.261 4.340 -0.001 0.000 0.215 295 L C 2.121 178.974 176.870 -0.028 0.000 1.119 295 L CA 1.140 55.963 54.840 -0.029 0.000 0.790 295 L CB -0.217 41.835 42.059 -0.011 0.000 0.919 295 L HN 0.290 nan 8.230 nan 0.000 0.443 296 S N -1.530 114.141 115.700 -0.048 0.000 2.548 296 S HA 0.032 4.501 4.470 -0.001 0.000 0.215 296 S C 0.845 175.407 174.600 -0.064 0.000 0.976 296 S CA -0.057 58.106 58.200 -0.061 0.000 0.908 296 S CB 0.118 63.260 63.200 -0.097 0.000 0.781 296 S HN 0.314 nan 8.310 nan 0.000 0.519 297 T N 4.396 118.918 114.554 -0.053 0.000 2.888 297 T HA 0.385 4.735 4.350 -0.001 0.000 0.301 297 T C -0.068 174.612 174.700 -0.034 0.000 1.001 297 T CA 0.361 62.434 62.100 -0.044 0.000 1.147 297 T CB 0.144 69.003 68.868 -0.016 0.000 0.931 297 T HN 0.453 nan 8.240 nan 0.000 0.541 298 M N 1.043 120.619 119.600 -0.040 0.000 2.578 298 M HA 0.837 5.316 4.480 -0.001 0.000 0.276 298 M C -1.946 174.329 176.300 -0.041 0.000 1.245 298 M CA -1.075 54.204 55.300 -0.035 0.000 0.871 298 M CB 1.857 34.439 32.600 -0.030 0.000 1.722 298 M HN 0.257 nan 8.290 nan 0.000 0.473 299 V N 1.626 121.516 119.914 -0.040 0.000 3.078 299 V HA 0.699 4.818 4.120 -0.001 0.000 0.311 299 V C -0.983 175.092 176.094 -0.033 0.000 1.138 299 V CA -0.673 61.600 62.300 -0.045 0.000 1.007 299 V CB 2.511 34.295 31.823 -0.064 0.000 1.045 299 V HN 0.874 nan 8.190 nan 0.000 0.432 300 I N 0.896 121.448 120.570 -0.029 0.000 2.569 300 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 300 I C -0.206 175.899 176.117 -0.019 0.000 1.088 300 I CA -0.294 60.993 61.300 -0.021 0.000 1.047 300 I CB 1.903 39.893 38.000 -0.016 0.000 1.237 300 I HN 0.837 nan 8.210 nan 0.000 0.421 301 D N 4.633 125.023 120.400 -0.016 0.000 2.811 301 D HA -0.202 4.438 4.640 -0.001 0.000 0.231 301 D C 1.214 177.505 176.300 -0.015 0.000 1.157 301 D CA 1.642 55.634 54.000 -0.012 0.000 0.716 301 D CB -0.516 40.279 40.800 -0.008 0.000 1.077 301 D HN 1.107 nan 8.370 nan 0.000 0.428 302 G N -0.492 108.294 108.800 -0.023 0.000 2.216 302 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.269 302 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.269 302 G C 1.010 175.889 174.900 -0.035 0.000 0.981 302 G CA 1.112 46.194 45.100 -0.030 0.000 0.658 302 G HN 0.538 nan 8.290 nan 0.000 0.539 303 K N -1.343 119.041 120.400 -0.027 0.000 2.491 303 K HA 0.408 4.727 4.320 -0.001 0.000 0.211 303 K C 0.690 177.277 176.600 -0.022 0.000 1.210 303 K CA -0.189 56.086 56.287 -0.020 0.000 1.003 303 K CB 0.385 32.883 32.500 -0.003 0.000 1.009 303 K HN 0.400 nan 8.250 nan 0.000 0.577 304 M N 2.079 121.664 119.600 -0.025 0.000 2.181 304 M HA 0.270 4.749 4.480 -0.001 0.000 0.323 304 M C -1.471 174.811 176.300 -0.030 0.000 1.004 304 M CA -0.528 54.761 55.300 -0.020 0.000 0.941 304 M CB 1.738 34.331 32.600 -0.011 0.000 1.579 304 M HN -0.209 nan 8.290 nan 0.000 0.427 305 V N 4.786 124.683 119.914 -0.028 0.000 3.103 305 V HA 0.666 4.785 4.120 -0.001 0.000 0.318 305 V C -1.238 174.849 176.094 -0.012 0.000 1.114 305 V CA -0.622 61.658 62.300 -0.034 0.000 1.020 305 V CB 2.463 34.253 31.823 -0.055 0.000 1.085 305 V HN 0.901 nan 8.190 nan 0.000 0.446 306 K N 2.629 123.016 120.400 -0.021 0.000 2.471 306 K HA 0.735 5.055 4.320 -0.001 0.000 0.252 306 K C -2.216 174.360 176.600 -0.040 0.000 0.938 306 K CA -0.505 55.770 56.287 -0.019 0.000 0.796 306 K CB 2.034 34.515 32.500 -0.032 0.000 1.161 306 K HN 0.474 nan 8.250 nan 0.000 0.425 307 V N 4.339 124.232 119.914 -0.036 0.000 2.482 307 V HA 0.330 4.449 4.120 -0.001 0.000 0.295 307 V C -0.695 175.274 176.094 -0.209 0.000 1.026 307 V CA -0.962 61.252 62.300 -0.143 0.000 0.856 307 V CB 1.690 33.414 31.823 -0.165 0.000 1.001 307 V HN 0.527 nan 8.190 nan 0.000 0.424 308 V N 3.628 123.375 119.914 -0.278 0.000 2.394 308 V HA 0.681 4.800 4.120 -0.001 0.000 0.282 308 V C 0.193 176.007 176.094 -0.467 0.000 1.031 308 V CA -0.039 62.061 62.300 -0.333 0.000 0.881 308 V CB 1.758 33.381 31.823 -0.333 0.000 0.982 308 V HN 0.877 nan 8.190 nan 0.000 0.451 309 S N 4.055 119.492 115.700 -0.439 0.000 2.536 309 S HA 0.696 5.165 4.470 -0.001 0.000 0.287 309 S C -1.500 172.942 174.600 -0.264 0.000 1.101 309 S CA -0.607 57.375 58.200 -0.363 0.000 0.950 309 S CB 0.990 64.034 63.200 -0.260 0.000 1.056 309 S HN 0.552 nan 8.310 nan 0.000 0.481 310 W N 3.628 124.810 121.300 -0.196 0.000 2.449 310 W HA 0.643 5.301 4.660 -0.004 0.000 0.331 310 W C -0.754 175.732 176.519 -0.055 0.000 1.119 310 W CA -0.568 56.594 57.345 -0.305 0.000 1.240 310 W CB 1.002 29.883 29.460 -0.965 0.000 1.251 310 W HN 0.669 nan 8.180 nan 0.000 0.576 311 Y N -0.100 120.263 120.300 0.104 0.000 2.390 311 Y HA 0.258 4.807 4.550 -0.002 0.000 0.324 311 Y C -1.091 174.853 175.900 0.074 0.000 1.151 311 Y CA -1.922 56.225 58.100 0.078 0.000 1.053 311 Y CB 0.506 39.012 38.460 0.077 0.000 1.277 311 Y HN 0.336 nan 8.280 nan 0.000 0.432 312 D N 3.867 124.351 120.400 0.140 0.000 2.339 312 D HA 0.034 4.673 4.640 -0.001 0.000 0.256 312 D C 0.645 177.041 176.300 0.160 0.000 1.214 312 D CA 0.180 54.229 54.000 0.082 0.000 0.877 312 D CB 0.860 41.740 40.800 0.133 0.000 1.111 312 D HN 0.834 nan 8.370 nan 0.000 0.478 313 N N 4.046 122.788 118.700 0.069 0.000 2.223 313 N HA -0.181 4.558 4.740 -0.001 0.000 0.185 313 N C 0.892 176.538 175.510 0.226 0.000 1.016 313 N CA 1.067 54.235 53.050 0.196 0.000 0.863 313 N CB -0.010 38.546 38.487 0.114 0.000 0.983 313 N HN 0.591 nan 8.380 nan 0.000 0.429 314 E N 0.483 120.808 120.200 0.208 0.000 2.030 314 E HA -0.002 4.348 4.350 -0.001 0.000 0.189 314 E C 1.855 178.588 176.600 0.221 0.000 0.974 314 E CA 1.278 57.814 56.400 0.227 0.000 0.807 314 E CB -0.190 29.678 29.700 0.281 0.000 0.771 314 E HN 0.290 nan 8.360 nan 0.000 0.451 315 T N 0.807 115.470 114.554 0.180 0.000 2.674 315 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 315 T C 1.975 176.827 174.700 0.254 0.000 1.039 315 T CA 1.319 63.515 62.100 0.160 0.000 1.150 315 T CB -0.771 68.129 68.868 0.053 0.000 0.864 315 T HN 0.350 nan 8.240 nan 0.000 0.427 316 G N 0.127 109.042 108.800 0.192 0.000 2.480 316 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 316 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 316 G C 1.403 176.440 174.900 0.227 0.000 1.200 316 G CA 0.962 46.168 45.100 0.177 0.000 0.782 316 G HN 0.518 nan 8.290 nan 0.000 0.554 317 Y N 1.937 122.324 120.300 0.145 0.000 2.128 317 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 317 Y C 3.178 179.136 175.900 0.097 0.000 1.154 317 Y CA 1.947 60.113 58.100 0.111 0.000 1.149 317 Y CB -0.331 38.200 38.460 0.118 0.000 0.976 317 Y HN 0.227 nan 8.280 nan 0.000 0.505 318 S N -0.675 115.149 115.700 0.208 0.000 2.400 318 S HA -0.228 4.242 4.470 -0.001 0.000 0.232 318 S C 1.717 176.274 174.600 -0.072 0.000 1.025 318 S CA 1.443 59.678 58.200 0.058 0.000 0.993 318 S CB -0.527 62.721 63.200 0.081 0.000 0.808 318 S HN 0.641 nan 8.310 nan 0.000 0.478 319 H N 0.436 119.474 119.070 -0.053 0.000 2.462 319 H HA 0.114 4.670 4.556 -0.000 0.000 0.292 319 H C 2.094 177.360 175.328 -0.103 0.000 1.049 319 H CA 0.701 56.711 56.048 -0.064 0.000 1.334 319 H CB 0.190 29.934 29.762 -0.030 0.000 1.404 319 H HN 0.221 nan 8.280 nan 0.000 0.544 320 R N 0.504 120.965 120.500 -0.065 0.000 2.075 320 R HA -0.035 4.305 4.340 -0.001 0.000 0.226 320 R C 2.464 178.635 176.300 -0.215 0.000 1.114 320 R CA 0.407 56.421 56.100 -0.144 0.000 0.972 320 R CB -0.850 29.341 30.300 -0.182 0.000 0.869 320 R HN 0.113 nan 8.270 nan 0.000 0.437 321 V N 1.259 120.983 119.914 -0.317 0.000 2.250 321 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 321 V C 2.618 178.611 176.094 -0.167 0.000 1.060 321 V CA 1.972 64.117 62.300 -0.259 0.000 1.030 321 V CB -0.584 31.101 31.823 -0.231 0.000 0.643 321 V HN 0.031 nan 8.190 nan 0.000 0.445 322 V N -0.077 119.741 119.914 -0.161 0.000 2.343 322 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 322 V C 2.249 178.281 176.094 -0.104 0.000 1.051 322 V CA 2.277 64.492 62.300 -0.141 0.000 1.036 322 V CB -0.737 30.974 31.823 -0.185 0.000 0.654 322 V HN 0.565 nan 8.190 nan 0.000 0.451 323 D N -0.220 120.125 120.400 -0.092 0.000 2.087 323 D HA -0.170 4.469 4.640 -0.001 0.000 0.192 323 D C 1.929 178.200 176.300 -0.048 0.000 0.993 323 D CA 1.351 55.315 54.000 -0.059 0.000 0.828 323 D CB -0.466 40.299 40.800 -0.059 0.000 0.968 323 D HN 0.294 nan 8.370 nan 0.000 0.448 324 L N 0.801 121.974 121.223 -0.084 0.000 2.012 324 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 324 L C 2.089 178.923 176.870 -0.060 0.000 1.073 324 L CA 2.069 56.866 54.840 -0.072 0.000 0.748 324 L CB -0.935 41.052 42.059 -0.120 0.000 0.891 324 L HN 0.024 nan 8.230 nan 0.000 0.431 325 A N -0.689 122.077 122.820 -0.089 0.000 1.940 325 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 325 A C 2.400 179.936 177.584 -0.080 0.000 1.176 325 A CA 1.987 53.967 52.037 -0.097 0.000 0.631 325 A CB -1.124 17.815 19.000 -0.102 0.000 0.814 325 A HN 0.592 nan 8.150 nan 0.000 0.446 326 A N -2.104 120.685 122.820 -0.052 0.000 2.016 326 A HA 0.042 4.362 4.320 -0.001 0.000 0.217 326 A C 2.057 179.634 177.584 -0.011 0.000 1.162 326 A CA 1.372 53.387 52.037 -0.036 0.000 0.662 326 A CB -0.613 18.370 19.000 -0.027 0.000 0.812 326 A HN 0.708 nan 8.150 nan 0.000 0.450 327 Y N 0.498 120.723 120.300 -0.124 0.000 2.263 327 Y HA -0.071 4.479 4.550 -0.001 0.000 0.292 327 Y C 1.850 177.648 175.900 -0.169 0.000 1.130 327 Y CA 1.339 59.363 58.100 -0.127 0.000 1.179 327 Y CB -0.177 38.194 38.460 -0.147 0.000 0.998 327 Y HN 0.256 nan 8.280 nan 0.000 0.532 328 I N 0.006 120.420 120.570 -0.261 0.000 2.252 328 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 328 I C 2.577 178.584 176.117 -0.185 0.000 1.102 328 I CA 1.239 62.310 61.300 -0.381 0.000 1.385 328 I CB -0.687 37.127 38.000 -0.311 0.000 1.064 328 I HN 0.319 nan 8.210 nan 0.000 0.414 329 A N 0.597 123.341 122.820 -0.127 0.000 2.015 329 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 329 A C 2.468 180.003 177.584 -0.082 0.000 1.163 329 A CA 1.904 53.894 52.037 -0.077 0.000 0.646 329 A CB -0.601 18.362 19.000 -0.062 0.000 0.806 329 A HN 0.535 nan 8.150 nan 0.000 0.448 330 S N -0.606 115.019 115.700 -0.125 0.000 2.414 330 S HA -0.053 4.417 4.470 -0.001 0.000 0.227 330 S C 1.689 176.215 174.600 -0.124 0.000 1.022 330 S CA 0.941 59.074 58.200 -0.113 0.000 0.958 330 S CB -0.190 62.945 63.200 -0.109 0.000 0.797 330 S HN 0.371 nan 8.310 nan 0.000 0.493 331 K N 1.794 122.084 120.400 -0.183 0.000 2.442 331 K HA 0.173 4.493 4.320 -0.001 0.000 0.198 331 K C 1.126 177.713 176.600 -0.022 0.000 1.044 331 K CA 0.776 57.000 56.287 -0.104 0.000 0.948 331 K CB -1.011 31.472 32.500 -0.027 0.000 0.762 331 K HN 0.700 nan 8.250 nan 0.000 0.472 332 G N 0.666 109.457 108.800 -0.016 0.000 3.067 332 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 332 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 332 G C -0.728 174.192 174.900 0.033 0.000 1.119 332 G CA -0.808 44.293 45.100 0.002 0.000 0.790 332 G HN 0.058 nan 8.290 nan 0.000 0.605 333 L N 0.000 121.240 121.223 0.029 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.870 54.840 0.050 0.000 0.813 333 L CB 0.000 42.079 42.059 0.033 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502