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 1smq_1_D DATA FIRST_RESID 26 DATA SEQUENCE LNKELETLRE ENRVKSDMLK EKLSKDAENH KAXXXXXXXX XXXLKEMEKE DATA SEQUENCE EPLLNEDKER TVLFPIKYHE IWQAYKRAEA SFWTAEEIDL SKDIHDWNNR DATA SEQUENCE MNENERFFIS RVLAFFAASX XXXXENLVEN FSTEVQIPEA KSFYGFQIMI DATA SEQUENCE ENIHSETYSL LIDTYIKDPK ESEFLFNAIH TIPEIGEKAE WALRWIQDAD DATA SEQUENCE ALFGERLVAF ASIEGVFFSG SFASIFWLKK RGMMPGLTFS NELICRDEGL DATA SEQUENCE HTDFACLLFA HLKNKPDPAI VEKIVTEAVE IEQRYFLDAL PVALLGMNAD DATA SEQUENCE LMNQYVEFVA DRLLVAFGNK KYYKVENPFD FMEN 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.808 176.870 -0.103 0.000 1.165 26 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 26 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 27 N N 0.100 118.750 118.700 -0.083 0.000 2.430 27 N HA -0.135 4.605 4.740 0.001 0.000 0.186 27 N C 0.979 176.458 175.510 -0.052 0.000 1.032 27 N CA 0.744 53.749 53.050 -0.075 0.000 0.893 27 N CB -0.100 38.365 38.487 -0.037 0.000 0.957 27 N HN 0.283 nan 8.380 nan 0.000 0.442 28 K N 1.188 121.561 120.400 -0.044 0.000 1.987 28 K HA -0.230 4.090 4.320 0.001 0.000 0.216 28 K C 1.939 178.522 176.600 -0.029 0.000 1.051 28 K CA 1.439 57.709 56.287 -0.029 0.000 0.942 28 K CB -0.760 31.724 32.500 -0.027 0.000 0.722 28 K HN 0.459 nan 8.250 nan 0.000 0.444 29 E N 0.918 121.093 120.200 -0.040 0.000 2.058 29 E HA -0.215 4.135 4.350 0.001 0.000 0.194 29 E C 2.135 178.721 176.600 -0.025 0.000 0.997 29 E CA 1.008 57.388 56.400 -0.033 0.000 0.801 29 E CB -0.153 29.520 29.700 -0.045 0.000 0.746 29 E HN 0.105 nan 8.360 nan 0.000 0.450 30 L N 1.412 122.605 121.223 -0.049 0.000 2.013 30 L HA -0.236 4.104 4.340 0.001 0.000 0.212 30 L C 2.336 179.213 176.870 0.011 0.000 1.073 30 L CA 2.359 57.185 54.840 -0.024 0.000 0.753 30 L CB -0.614 41.406 42.059 -0.064 0.000 0.890 30 L HN 0.213 nan 8.230 nan 0.000 0.432 31 E N -1.198 119.002 120.200 -0.000 0.000 2.051 31 E HA -0.185 4.165 4.350 0.001 0.000 0.192 31 E C 2.035 178.644 176.600 0.015 0.000 0.991 31 E CA 1.998 58.405 56.400 0.010 0.000 0.799 31 E CB -0.367 29.334 29.700 0.003 0.000 0.748 31 E HN 0.549 nan 8.360 nan 0.000 0.449 32 T N 1.005 115.564 114.554 0.008 0.000 2.665 32 T HA -0.182 4.168 4.350 0.001 0.000 0.268 32 T C 1.923 176.636 174.700 0.022 0.000 1.035 32 T CA 1.595 63.702 62.100 0.011 0.000 1.151 32 T CB -0.415 68.456 68.868 0.005 0.000 0.862 32 T HN 0.115 nan 8.240 nan 0.000 0.438 33 L N 0.181 121.421 121.223 0.028 0.000 2.042 33 L HA -0.111 4.229 4.340 0.001 0.000 0.210 33 L C 2.955 179.861 176.870 0.060 0.000 1.076 33 L CA 1.495 56.363 54.840 0.046 0.000 0.749 33 L CB -0.466 41.629 42.059 0.060 0.000 0.893 33 L HN 0.144 nan 8.230 nan 0.000 0.432 34 R N -0.483 120.053 120.500 0.059 0.000 2.092 34 R HA -0.176 4.164 4.340 0.001 0.000 0.231 34 R C 2.235 178.563 176.300 0.046 0.000 1.119 34 R CA 1.112 57.249 56.100 0.062 0.000 0.970 34 R CB -0.154 30.180 30.300 0.057 0.000 0.864 34 R HN 0.225 nan 8.270 nan 0.000 0.440 35 E N 1.525 121.746 120.200 0.035 0.000 2.038 35 E HA -0.217 4.134 4.350 0.001 0.000 0.195 35 E C 1.435 178.053 176.600 0.029 0.000 1.000 35 E CA 1.806 58.222 56.400 0.027 0.000 0.803 35 E CB -0.014 29.699 29.700 0.020 0.000 0.750 35 E HN 0.333 nan 8.360 nan 0.000 0.448 36 E N -0.313 119.905 120.200 0.030 0.000 2.219 36 E HA -0.161 4.189 4.350 0.001 0.000 0.198 36 E C 0.384 177.005 176.600 0.035 0.000 0.998 36 E CA 1.041 57.459 56.400 0.029 0.000 0.818 36 E CB -0.158 29.559 29.700 0.030 0.000 0.741 36 E HN 0.232 nan 8.360 nan 0.000 0.477 37 N N 0.331 119.057 118.700 0.043 0.000 2.541 37 N HA 0.087 4.827 4.740 0.001 0.000 0.297 37 N C 0.643 176.180 175.510 0.044 0.000 1.503 37 N CA 0.013 53.092 53.050 0.049 0.000 0.919 37 N CB 1.069 39.597 38.487 0.068 0.000 1.305 37 N HN 0.008 nan 8.380 nan 0.000 0.501 38 R N 0.131 120.652 120.500 0.035 0.000 2.105 38 R HA 0.172 4.512 4.340 0.001 0.000 0.214 38 R C 1.451 177.767 176.300 0.026 0.000 1.091 38 R CA 0.943 57.061 56.100 0.029 0.000 1.007 38 R CB -0.541 29.774 30.300 0.025 0.000 0.912 38 R HN -0.080 nan 8.270 nan 0.000 0.450 39 V N 1.617 121.546 119.914 0.025 0.000 2.237 39 V HA -0.219 3.901 4.120 0.001 0.000 0.245 39 V C 2.260 178.371 176.094 0.027 0.000 1.046 39 V CA 2.233 64.547 62.300 0.024 0.000 1.007 39 V CB -0.631 31.205 31.823 0.022 0.000 0.638 39 V HN 0.296 nan 8.190 nan 0.000 0.445 40 K N 0.746 121.164 120.400 0.031 0.000 2.063 40 K HA -0.170 4.150 4.320 0.001 0.000 0.208 40 K C 2.438 179.059 176.600 0.035 0.000 1.048 40 K CA 1.961 58.269 56.287 0.035 0.000 0.928 40 K CB -0.876 31.648 32.500 0.040 0.000 0.713 40 K HN 0.408 nan 8.250 nan 0.000 0.442 41 S N 0.506 116.227 115.700 0.034 0.000 2.365 41 S HA -0.199 4.272 4.470 0.001 0.000 0.221 41 S C 1.544 176.157 174.600 0.022 0.000 1.037 41 S CA 1.941 60.157 58.200 0.028 0.000 1.060 41 S CB -0.697 62.519 63.200 0.026 0.000 0.974 41 S HN 0.440 nan 8.310 nan 0.000 0.427 42 D N 0.910 121.323 120.400 0.021 0.000 2.149 42 D HA -0.103 4.537 4.640 0.001 0.000 0.198 42 D C 1.967 178.282 176.300 0.024 0.000 0.990 42 D CA 0.993 55.005 54.000 0.020 0.000 0.839 42 D CB -0.436 40.375 40.800 0.018 0.000 0.948 42 D HN 0.349 nan 8.370 nan 0.000 0.460 43 M N 0.416 120.032 119.600 0.027 0.000 2.106 43 M HA -0.167 4.313 4.480 0.001 0.000 0.259 43 M C 1.946 178.267 176.300 0.036 0.000 1.068 43 M CA 1.307 56.625 55.300 0.031 0.000 1.100 43 M CB -0.530 32.090 32.600 0.034 0.000 1.351 43 M HN 0.036 nan 8.290 nan 0.000 0.404 44 L N -0.542 120.701 121.223 0.035 0.000 2.068 44 L HA -0.183 4.157 4.340 0.001 0.000 0.204 44 L C 2.558 179.447 176.870 0.032 0.000 1.076 44 L CA 1.116 55.978 54.840 0.036 0.000 0.753 44 L CB -0.908 41.169 42.059 0.030 0.000 0.910 44 L HN 0.294 nan 8.230 nan 0.000 0.439 45 K N 0.475 120.889 120.400 0.023 0.000 2.127 45 K HA -0.240 4.080 4.320 0.001 0.000 0.208 45 K C 1.877 178.492 176.600 0.025 0.000 1.047 45 K CA 1.653 57.951 56.287 0.018 0.000 0.927 45 K CB 0.065 32.571 32.500 0.010 0.000 0.716 45 K HN 0.385 nan 8.250 nan 0.000 0.450 46 E N 0.121 120.338 120.200 0.028 0.000 2.076 46 E HA -0.116 4.234 4.350 0.001 0.000 0.190 46 E C 1.832 178.456 176.600 0.039 0.000 0.979 46 E CA 0.544 56.962 56.400 0.031 0.000 0.807 46 E CB 0.065 29.781 29.700 0.027 0.000 0.761 46 E HN 0.223 nan 8.360 nan 0.000 0.454 47 K N 0.892 121.318 120.400 0.044 0.000 2.519 47 K HA -0.080 4.240 4.320 0.001 0.000 0.196 47 K C 1.836 178.476 176.600 0.066 0.000 1.041 47 K CA 0.314 56.634 56.287 0.055 0.000 0.954 47 K CB 0.147 32.682 32.500 0.058 0.000 0.774 47 K HN 0.091 nan 8.250 nan 0.000 0.480 48 L N -0.414 120.847 121.223 0.063 0.000 2.200 48 L HA -0.094 4.246 4.340 0.001 0.000 0.200 48 L C 2.413 179.328 176.870 0.075 0.000 1.072 48 L CA 0.669 55.558 54.840 0.082 0.000 0.787 48 L CB -0.398 41.711 42.059 0.082 0.000 0.957 48 L HN 0.189 nan 8.230 nan 0.000 0.459 49 S N 1.456 117.189 115.700 0.055 0.000 2.378 49 S HA -0.298 4.172 4.470 0.001 0.000 0.229 49 S C 1.509 176.135 174.600 0.044 0.000 1.052 49 S CA 1.729 59.955 58.200 0.044 0.000 1.084 49 S CB -0.862 62.358 63.200 0.033 0.000 0.950 49 S HN 0.531 nan 8.310 nan 0.000 0.440 50 K N 1.130 121.557 120.400 0.045 0.000 3.025 50 K HA 0.193 4.513 4.320 0.001 0.000 0.260 50 K C -0.148 176.486 176.600 0.058 0.000 1.023 50 K CA 0.450 56.764 56.287 0.044 0.000 1.194 50 K CB -0.059 32.465 32.500 0.040 0.000 1.094 50 K HN 0.340 nan 8.250 nan 0.000 0.460 51 D N 0.502 120.940 120.400 0.064 0.000 2.454 51 D HA 0.073 4.714 4.640 0.001 0.000 0.219 51 D C 1.534 177.862 176.300 0.046 0.000 1.081 51 D CA 0.290 54.338 54.000 0.081 0.000 0.867 51 D CB 0.591 41.461 40.800 0.117 0.000 1.054 51 D HN 0.409 nan 8.370 nan 0.000 0.500 52 A N 0.961 123.798 122.820 0.028 0.000 2.014 52 A HA -0.135 4.185 4.320 0.001 0.000 0.218 52 A C 2.025 179.625 177.584 0.027 0.000 1.163 52 A CA 1.358 53.398 52.037 0.004 0.000 0.652 52 A CB 0.030 19.032 19.000 0.003 0.000 0.808 52 A HN 0.035 nan 8.150 nan 0.000 0.449 53 E N 0.740 120.960 120.200 0.033 0.000 2.065 53 E HA -0.122 4.229 4.350 0.001 0.000 0.191 53 E C 1.901 178.522 176.600 0.036 0.000 0.960 53 E CA 0.979 57.395 56.400 0.026 0.000 0.824 53 E CB -0.530 29.182 29.700 0.020 0.000 0.793 53 E HN 0.554 nan 8.360 nan 0.000 0.459 54 N N -0.064 118.667 118.700 0.052 0.000 2.242 54 N HA -0.303 4.438 4.740 0.001 0.000 0.191 54 N C 1.626 177.179 175.510 0.072 0.000 1.005 54 N CA 1.738 54.825 53.050 0.061 0.000 0.877 54 N CB -0.290 38.247 38.487 0.083 0.000 0.983 54 N HN 0.276 nan 8.380 nan 0.000 0.439 55 H N 0.607 119.642 119.070 -0.058 0.000 2.294 55 H HA 0.147 4.703 4.556 0.000 0.000 0.306 55 H C 1.971 177.235 175.328 -0.107 0.000 1.065 55 H CA 1.721 57.694 56.048 -0.126 0.000 1.343 55 H CB -0.058 29.560 29.762 -0.240 0.000 1.396 55 H HN 0.130 nan 8.280 nan 0.000 0.506 56 K N 0.486 120.845 120.400 -0.068 0.000 2.089 56 K HA -0.148 4.172 4.320 0.001 0.000 0.210 56 K C 1.303 177.833 176.600 -0.117 0.000 1.048 56 K CA 0.792 57.011 56.287 -0.115 0.000 0.926 56 K CB -0.367 32.103 32.500 -0.050 0.000 0.714 56 K HN 0.336 nan 8.250 nan 0.000 0.448 70 K N 1.659 122.060 120.400 0.002 0.000 2.286 70 K HA -0.207 4.114 4.320 0.001 0.000 0.203 70 K C 1.606 178.199 176.600 -0.012 0.000 1.045 70 K CA 2.219 58.505 56.287 -0.002 0.000 0.935 70 K CB 0.062 32.559 32.500 -0.004 0.000 0.737 70 K HN 0.435 nan 8.250 nan 0.000 0.460 71 E N -0.645 119.548 120.200 -0.012 0.000 2.122 71 E HA 0.008 4.358 4.350 0.001 0.000 0.190 71 E C 1.649 178.239 176.600 -0.016 0.000 0.977 71 E CA 0.701 57.091 56.400 -0.016 0.000 0.820 71 E CB 0.033 29.725 29.700 -0.014 0.000 0.770 71 E HN 0.357 nan 8.360 nan 0.000 0.462 72 M N 0.325 119.917 119.600 -0.012 0.000 2.492 72 M HA -0.056 4.425 4.480 0.001 0.000 0.262 72 M C 1.984 178.273 176.300 -0.018 0.000 1.090 72 M CA 0.738 56.031 55.300 -0.012 0.000 1.110 72 M CB 0.069 32.665 32.600 -0.007 0.000 1.407 72 M HN 0.112 nan 8.290 nan 0.000 0.470 73 E N 1.412 121.601 120.200 -0.019 0.000 2.114 73 E HA -0.245 4.105 4.350 0.001 0.000 0.199 73 E C 1.265 177.832 176.600 -0.054 0.000 1.008 73 E CA 1.431 57.812 56.400 -0.030 0.000 0.810 73 E CB 0.078 29.763 29.700 -0.025 0.000 0.739 73 E HN 0.416 nan 8.360 nan 0.000 0.456 74 K N 0.079 120.450 120.400 -0.047 0.000 2.585 74 K HA -0.118 4.202 4.320 0.001 0.000 0.194 74 K C 0.820 177.394 176.600 -0.042 0.000 1.037 74 K CA 0.805 57.061 56.287 -0.051 0.000 0.964 74 K CB 0.067 32.543 32.500 -0.040 0.000 0.787 74 K HN 0.219 nan 8.250 nan 0.000 0.488 75 E N 0.227 120.406 120.200 -0.035 0.000 2.630 75 E HA 0.039 4.389 4.350 0.001 0.000 0.218 75 E C -0.657 175.934 176.600 -0.016 0.000 0.977 75 E CA -0.105 56.283 56.400 -0.021 0.000 1.038 75 E CB 0.732 30.424 29.700 -0.012 0.000 1.051 75 E HN 0.171 nan 8.360 nan 0.000 0.487 76 E N 1.484 121.666 120.200 -0.031 0.000 2.223 76 E HA 0.058 4.408 4.350 0.001 0.000 0.282 76 E C -1.906 174.685 176.600 -0.014 0.000 1.046 76 E CA -1.881 54.508 56.400 -0.018 0.000 0.857 76 E CB 1.171 30.846 29.700 -0.041 0.000 1.055 76 E HN -0.015 nan 8.360 nan 0.000 0.409 77 P HA -0.181 nan 4.420 nan 0.000 0.216 77 P C 1.326 178.644 177.300 0.030 0.000 1.157 77 P CA 1.090 64.229 63.100 0.066 0.000 0.880 77 P CB 0.174 31.961 31.700 0.145 0.000 0.791 78 L N -1.737 119.498 121.223 0.019 0.000 2.450 78 L HA -0.143 4.197 4.340 0.001 0.000 0.225 78 L C 1.730 178.514 176.870 -0.144 0.000 1.145 78 L CA 1.015 55.818 54.840 -0.063 0.000 0.801 78 L CB -0.625 41.426 42.059 -0.014 0.000 0.924 78 L HN 0.071 nan 8.230 nan 0.000 0.447 79 L N -1.392 119.737 121.223 -0.156 0.000 2.808 79 L HA 0.237 4.577 4.340 0.001 0.000 0.246 79 L C -0.148 176.647 176.870 -0.124 0.000 1.153 79 L CA -0.057 54.660 54.840 -0.205 0.000 0.956 79 L CB 0.032 41.918 42.059 -0.288 0.000 1.270 79 L HN 0.202 nan 8.230 nan 0.000 0.528 80 N N 0.809 119.465 118.700 -0.074 0.000 2.295 80 N HA 0.180 4.920 4.740 0.001 0.000 0.293 80 N C -0.762 174.733 175.510 -0.025 0.000 1.040 80 N CA -0.402 52.620 53.050 -0.047 0.000 0.840 80 N CB 2.283 40.751 38.487 -0.032 0.000 1.468 80 N HN 0.053 nan 8.380 nan 0.000 0.478 81 E N 0.664 120.849 120.200 -0.025 0.000 2.465 81 E HA -0.107 4.243 4.350 0.001 0.000 0.260 81 E C -0.652 175.950 176.600 0.003 0.000 0.980 81 E CA 0.309 56.701 56.400 -0.013 0.000 0.927 81 E CB 0.554 30.244 29.700 -0.016 0.000 0.934 81 E HN 0.363 nan 8.360 nan 0.000 0.459 82 D N 4.305 124.714 120.400 0.015 0.000 2.767 82 D HA 0.065 4.705 4.640 0.001 0.000 0.241 82 D C 0.283 176.593 176.300 0.018 0.000 1.187 82 D CA -0.164 53.852 54.000 0.026 0.000 0.999 82 D CB 0.001 40.832 40.800 0.053 0.000 1.042 82 D HN 0.280 nan 8.370 nan 0.000 0.510 83 K N 0.510 120.915 120.400 0.009 0.000 2.588 83 K HA -0.174 4.146 4.320 0.001 0.000 0.196 83 K C 1.286 177.891 176.600 0.009 0.000 1.044 83 K CA 0.669 56.960 56.287 0.007 0.000 0.934 83 K CB 0.158 32.660 32.500 0.003 0.000 0.773 83 K HN 0.384 nan 8.250 nan 0.000 0.489 84 E N 1.468 121.675 120.200 0.013 0.000 2.359 84 E HA -0.044 4.306 4.350 0.001 0.000 0.187 84 E C -0.591 176.018 176.600 0.015 0.000 1.081 84 E CA -0.004 56.403 56.400 0.013 0.000 0.929 84 E CB 0.202 29.911 29.700 0.014 0.000 1.086 84 E HN 0.112 nan 8.360 nan 0.000 0.462 85 R N -0.469 120.040 120.500 0.015 0.000 2.522 85 R HA 0.165 4.505 4.340 0.001 0.000 0.283 85 R C -0.140 176.167 176.300 0.012 0.000 1.074 85 R CA 0.240 56.349 56.100 0.015 0.000 0.925 85 R CB 1.279 31.591 30.300 0.020 0.000 1.205 85 R HN 0.104 nan 8.270 nan 0.000 0.436 86 T N -1.172 113.390 114.554 0.013 0.000 3.154 86 T HA -0.018 4.332 4.350 0.001 0.000 0.258 86 T C 1.709 176.423 174.700 0.022 0.000 0.899 86 T CA 0.619 62.728 62.100 0.014 0.000 0.908 86 T CB -0.476 68.400 68.868 0.013 0.000 1.260 86 T HN 0.315 nan 8.240 nan 0.000 0.521 87 V N 1.411 121.341 119.914 0.027 0.000 2.311 87 V HA -0.201 3.920 4.120 0.001 0.000 0.259 87 V C 1.798 177.930 176.094 0.064 0.000 1.086 87 V CA 1.906 64.231 62.300 0.042 0.000 1.078 87 V CB -1.263 30.584 31.823 0.041 0.000 0.668 87 V HN 0.529 nan 8.190 nan 0.000 0.452 88 L N -3.218 118.024 121.223 0.032 0.000 4.696 88 L HA -0.249 4.091 4.340 0.001 0.000 0.425 88 L C 0.823 177.698 176.870 0.007 0.000 1.115 88 L CA 2.071 56.914 54.840 0.006 0.000 0.996 88 L CB -2.074 40.002 42.059 0.029 0.000 2.077 88 L HN 0.656 nan 8.230 nan 0.000 0.792 89 F N 0.244 120.124 119.950 -0.117 0.000 2.043 89 F HA 0.324 4.851 4.527 0.000 0.000 0.236 89 F C -1.049 174.628 175.800 -0.204 0.000 1.117 89 F CA 0.358 58.252 58.000 -0.177 0.000 1.263 89 F CB -0.291 38.652 39.000 -0.095 0.000 1.642 89 F HN -0.054 nan 8.300 nan 0.000 0.518 90 P HA -0.195 nan 4.420 nan 0.000 0.242 90 P C -0.877 176.370 177.300 -0.089 0.000 1.069 90 P CA 1.245 64.395 63.100 0.083 0.000 0.793 90 P CB -0.488 31.243 31.700 0.051 0.000 0.679 91 I N 4.386 124.855 120.570 -0.167 0.000 2.311 91 I HA 0.014 4.184 4.170 0.001 0.000 0.297 91 I C 1.682 177.570 176.117 -0.381 0.000 1.131 91 I CA -0.273 60.720 61.300 -0.510 0.000 1.289 91 I CB 0.366 37.860 38.000 -0.844 0.000 1.446 91 I HN 0.139 nan 8.210 nan 0.000 0.524 92 K N 4.338 124.623 120.400 -0.191 0.000 2.044 92 K HA -0.031 4.289 4.320 0.001 0.000 0.204 92 K C 0.281 176.831 176.600 -0.083 0.000 1.049 92 K CA 1.509 57.738 56.287 -0.096 0.000 0.945 92 K CB -0.147 32.298 32.500 -0.093 0.000 0.724 92 K HN 0.440 nan 8.250 nan 0.000 0.440 93 Y N 1.376 121.648 120.300 -0.048 0.000 2.849 93 Y HA 0.141 4.691 4.550 0.000 0.000 0.356 93 Y C 1.084 177.052 175.900 0.113 0.000 1.236 93 Y CA -0.483 57.660 58.100 0.070 0.000 1.508 93 Y CB -0.284 38.184 38.460 0.013 0.000 1.619 93 Y HN 0.147 nan 8.280 nan 0.000 0.513 94 H N -0.629 118.562 119.070 0.201 0.000 2.319 94 H HA -0.193 4.364 4.556 0.000 0.000 0.297 94 H C 2.028 177.530 175.328 0.291 0.000 1.097 94 H CA 1.985 58.175 56.048 0.238 0.000 1.285 94 H CB 0.270 30.132 29.762 0.168 0.000 1.368 94 H HN 0.384 nan 8.280 nan 0.000 0.495 95 E N 0.760 121.196 120.200 0.393 0.000 2.070 95 E HA -0.154 4.197 4.350 0.001 0.000 0.197 95 E C 1.898 178.687 176.600 0.314 0.000 1.004 95 E CA 1.269 57.859 56.400 0.316 0.000 0.805 95 E CB -0.331 29.561 29.700 0.320 0.000 0.744 95 E HN 0.361 nan 8.360 nan 0.000 0.451 96 I N 0.055 120.821 120.570 0.327 0.000 2.110 96 I HA -0.207 3.963 4.170 0.001 0.000 0.236 96 I C 2.359 178.748 176.117 0.453 0.000 1.068 96 I CA 1.482 62.995 61.300 0.354 0.000 1.333 96 I CB -1.216 36.938 38.000 0.257 0.000 1.054 96 I HN 0.316 nan 8.210 nan 0.000 0.402 97 W N 1.616 123.026 121.300 0.183 0.000 2.283 97 W HA -0.425 4.236 4.660 0.002 0.000 0.335 97 W C 2.680 179.313 176.519 0.189 0.000 1.313 97 W CA 2.237 59.678 57.345 0.159 0.000 1.263 97 W CB -0.500 28.985 29.460 0.040 0.000 1.141 97 W HN 0.307 nan 8.180 nan 0.000 0.468 98 Q N 0.180 120.180 119.800 0.333 0.000 2.197 98 Q HA -0.277 4.064 4.340 0.001 0.000 0.211 98 Q C 2.172 178.231 176.000 0.099 0.000 0.993 98 Q CA 2.418 58.316 55.803 0.157 0.000 0.883 98 Q CB -0.474 28.391 28.738 0.212 0.000 0.916 98 Q HN 0.348 nan 8.270 nan 0.000 0.418 99 A N -0.319 122.630 122.820 0.216 0.000 1.929 99 A HA -0.184 4.136 4.320 0.001 0.000 0.216 99 A C 1.790 179.525 177.584 0.252 0.000 1.176 99 A CA 1.209 53.409 52.037 0.272 0.000 0.628 99 A CB -0.826 18.407 19.000 0.388 0.000 0.816 99 A HN 0.652 nan 8.150 nan 0.000 0.444 100 Y N 0.944 121.259 120.300 0.025 0.000 2.114 100 Y HA -0.157 4.394 4.550 0.001 0.000 0.284 100 Y C 2.115 177.741 175.900 -0.457 0.000 1.143 100 Y CA 2.008 59.960 58.100 -0.247 0.000 1.135 100 Y CB -0.261 37.983 38.460 -0.360 0.000 0.980 100 Y HN 0.115 nan 8.280 nan 0.000 0.499 101 K N 0.525 120.499 120.400 -0.710 0.000 2.032 101 K HA -0.207 4.114 4.320 0.001 0.000 0.209 101 K C 2.318 178.637 176.600 -0.469 0.000 1.048 101 K CA 1.615 57.471 56.287 -0.718 0.000 0.927 101 K CB -0.650 31.535 32.500 -0.525 0.000 0.712 101 K HN 0.350 nan 8.250 nan 0.000 0.441 102 R N 0.298 120.634 120.500 -0.274 0.000 2.159 102 R HA -0.112 4.229 4.340 0.001 0.000 0.237 102 R C 1.826 177.988 176.300 -0.230 0.000 1.131 102 R CA 1.434 57.433 56.100 -0.168 0.000 0.982 102 R CB -0.019 30.253 30.300 -0.046 0.000 0.868 102 R HN 0.209 nan 8.270 nan 0.000 0.453 103 A N -0.624 121.973 122.820 -0.371 0.000 2.169 103 A HA 0.008 4.328 4.320 0.001 0.000 0.210 103 A C 1.728 178.757 177.584 -0.925 0.000 1.168 103 A CA 0.154 51.896 52.037 -0.491 0.000 0.813 103 A CB 0.044 18.743 19.000 -0.501 0.000 0.861 103 A HN 0.368 nan 8.150 nan 0.000 0.481 104 E N 0.184 119.716 120.200 -1.114 0.000 2.158 104 E HA -0.005 4.345 4.350 0.001 0.000 0.191 104 E C 1.791 178.082 176.600 -0.515 0.000 0.982 104 E CA 0.724 56.375 56.400 -1.247 0.000 0.823 104 E CB -0.064 28.914 29.700 -1.204 0.000 0.766 104 E HN 0.523 nan 8.360 nan 0.000 0.468 105 A N 0.127 122.716 122.820 -0.384 0.000 2.206 105 A HA 0.022 4.343 4.320 0.001 0.000 0.211 105 A C 1.765 179.320 177.584 -0.049 0.000 1.158 105 A CA 0.611 52.550 52.037 -0.164 0.000 0.761 105 A CB 0.146 19.052 19.000 -0.157 0.000 0.801 105 A HN 0.127 nan 8.150 nan 0.000 0.473 106 S N -0.762 114.908 115.700 -0.050 0.000 2.554 106 S HA 0.227 4.697 4.470 0.001 0.000 0.226 106 S C 0.180 174.945 174.600 0.275 0.000 0.980 106 S CA -0.744 57.506 58.200 0.083 0.000 0.939 106 S CB -0.399 62.831 63.200 0.051 0.000 0.832 106 S HN 0.544 nan 8.310 nan 0.000 0.486 107 F N 4.677 124.719 119.950 0.154 0.000 2.637 107 F HA 0.164 4.692 4.527 0.001 0.000 0.372 107 F C 0.001 175.958 175.800 0.261 0.000 1.107 107 F CA -0.037 58.100 58.000 0.229 0.000 1.325 107 F CB 0.196 39.329 39.000 0.221 0.000 1.016 107 F HN 0.339 nan 8.300 nan 0.000 0.593 108 W N 4.976 125.739 121.300 -0.895 0.000 3.275 108 W HA 0.480 5.141 4.660 0.001 0.000 0.306 108 W C -1.724 174.345 176.519 -0.750 0.000 1.259 108 W CA -0.541 56.352 57.345 -0.754 0.000 1.194 108 W CB 0.314 29.566 29.460 -0.346 0.000 1.375 108 W HN 0.818 nan 8.180 nan 0.000 0.564 109 T N -1.612 112.756 114.554 -0.311 0.000 2.940 109 T HA 0.614 4.964 4.350 0.001 0.000 0.288 109 T C 0.899 175.637 174.700 0.063 0.000 1.045 109 T CA 0.085 62.032 62.100 -0.255 0.000 1.018 109 T CB 1.879 70.640 68.868 -0.177 0.000 1.151 109 T HN 0.855 nan 8.240 nan 0.000 0.529 110 A N 0.049 122.866 122.820 -0.007 0.000 2.067 110 A HA 0.074 4.395 4.320 0.001 0.000 0.219 110 A C 1.653 179.274 177.584 0.062 0.000 1.158 110 A CA 1.024 53.110 52.037 0.081 0.000 0.661 110 A CB -0.901 18.100 19.000 0.002 0.000 0.801 110 A HN 0.899 nan 8.150 nan 0.000 0.452 111 E N 0.242 120.461 120.200 0.032 0.000 2.463 111 E HA 0.023 4.373 4.350 0.001 0.000 0.191 111 E C 0.865 177.492 176.600 0.045 0.000 1.083 111 E CA 0.327 56.743 56.400 0.028 0.000 0.872 111 E CB 0.051 29.759 29.700 0.012 0.000 0.966 111 E HN 0.726 nan 8.360 nan 0.000 0.491 112 E N -0.012 120.237 120.200 0.083 0.000 2.489 112 E HA 0.134 4.485 4.350 0.001 0.000 0.204 112 E C -0.017 176.675 176.600 0.153 0.000 1.006 112 E CA -0.113 56.351 56.400 0.107 0.000 0.936 112 E CB 0.573 30.354 29.700 0.135 0.000 1.002 112 E HN 0.274 nan 8.360 nan 0.000 0.488 113 I N 2.583 123.229 120.570 0.128 0.000 2.363 113 I HA 0.036 4.206 4.170 0.001 0.000 0.292 113 I C 0.180 176.339 176.117 0.070 0.000 1.075 113 I CA -0.281 61.103 61.300 0.139 0.000 1.333 113 I CB 0.350 38.387 38.000 0.062 0.000 1.415 113 I HN -0.143 nan 8.210 nan 0.000 0.502 114 D N 8.096 128.524 120.400 0.047 0.000 2.336 114 D HA 0.192 4.832 4.640 0.001 0.000 0.249 114 D C -0.173 176.138 176.300 0.018 0.000 1.213 114 D CA 0.008 54.008 54.000 0.000 0.000 0.870 114 D CB 0.994 41.761 40.800 -0.055 0.000 1.076 114 D HN 0.441 nan 8.370 nan 0.000 0.483 115 L N 3.722 124.960 121.223 0.025 0.000 2.959 115 L HA 0.114 4.455 4.340 0.001 0.000 0.236 115 L C 1.425 178.333 176.870 0.063 0.000 1.296 115 L CA -0.282 54.593 54.840 0.058 0.000 1.047 115 L CB 0.283 42.364 42.059 0.036 0.000 1.395 115 L HN 0.286 nan 8.230 nan 0.000 0.492 116 S N -0.944 114.781 115.700 0.040 0.000 2.738 116 S HA 0.036 4.506 4.470 0.001 0.000 0.216 116 S C 1.614 176.244 174.600 0.049 0.000 0.968 116 S CA -0.234 57.988 58.200 0.036 0.000 0.879 116 S CB 0.021 63.224 63.200 0.005 0.000 0.837 116 S HN 0.235 nan 8.310 nan 0.000 0.622 117 K N 2.053 122.464 120.400 0.019 0.000 2.281 117 K HA -0.008 4.313 4.320 0.001 0.000 0.203 117 K C 1.363 178.014 176.600 0.085 0.000 1.046 117 K CA 1.420 57.721 56.287 0.023 0.000 0.938 117 K CB -0.424 32.054 32.500 -0.037 0.000 0.737 117 K HN 0.417 nan 8.250 nan 0.000 0.458 118 D N 0.608 121.053 120.400 0.075 0.000 2.088 118 D HA -0.190 4.450 4.640 0.001 0.000 0.191 118 D C 1.679 178.002 176.300 0.039 0.000 0.992 118 D CA 1.106 55.139 54.000 0.055 0.000 0.831 118 D CB -0.242 40.646 40.800 0.147 0.000 0.973 118 D HN 0.090 nan 8.370 nan 0.000 0.447 119 I N 0.311 120.944 120.570 0.106 0.000 2.236 119 I HA -0.313 3.858 4.170 0.001 0.000 0.249 119 I C 2.079 178.283 176.117 0.145 0.000 1.102 119 I CA 1.750 63.121 61.300 0.119 0.000 1.365 119 I CB -0.315 37.764 38.000 0.132 0.000 1.051 119 I HN 0.191 nan 8.210 nan 0.000 0.420 120 H N 0.660 119.762 119.070 0.054 0.000 2.270 120 H HA -0.167 4.389 4.556 0.001 0.000 0.299 120 H C 1.581 176.933 175.328 0.040 0.000 1.077 120 H CA 2.281 58.353 56.048 0.041 0.000 1.294 120 H CB -0.274 29.497 29.762 0.015 0.000 1.371 120 H HN 0.341 nan 8.280 nan 0.000 0.491 121 D N 0.187 120.674 120.400 0.144 0.000 2.265 121 D HA -0.174 4.466 4.640 0.001 0.000 0.208 121 D C 2.048 178.352 176.300 0.007 0.000 0.977 121 D CA 0.484 54.518 54.000 0.055 0.000 0.871 121 D CB -0.748 40.100 40.800 0.079 0.000 0.925 121 D HN 0.538 nan 8.370 nan 0.000 0.485 122 W N 0.952 122.138 121.300 -0.190 0.000 2.425 122 W HA -0.077 4.584 4.660 0.001 0.000 0.277 122 W C 0.832 177.266 176.519 -0.142 0.000 1.231 122 W CA 0.671 57.893 57.345 -0.205 0.000 1.248 122 W CB 0.248 29.541 29.460 -0.279 0.000 1.117 122 W HN 0.001 nan 8.180 nan 0.000 0.568 123 N N -0.505 118.153 118.700 -0.071 0.000 2.460 123 N HA -0.051 4.690 4.740 0.001 0.000 0.193 123 N C 0.546 175.939 175.510 -0.195 0.000 1.080 123 N CA 0.495 53.460 53.050 -0.142 0.000 0.869 123 N CB -0.534 37.919 38.487 -0.058 0.000 1.201 123 N HN 0.073 nan 8.380 nan 0.000 0.457 124 N N 0.553 119.087 118.700 -0.277 0.000 2.238 124 N HA 0.212 4.953 4.740 0.001 0.000 0.222 124 N C 0.751 176.152 175.510 -0.181 0.000 1.133 124 N CA 0.094 52.985 53.050 -0.265 0.000 0.854 124 N CB 1.283 39.525 38.487 -0.407 0.000 1.041 124 N HN 0.245 nan 8.380 nan 0.000 0.510 125 R N -0.939 119.468 120.500 -0.155 0.000 2.725 125 R HA 0.328 4.668 4.340 0.001 0.000 0.207 125 R C 0.055 176.287 176.300 -0.113 0.000 0.924 125 R CA 0.019 56.060 56.100 -0.098 0.000 1.098 125 R CB 0.655 30.926 30.300 -0.048 0.000 1.602 125 R HN 0.055 nan 8.270 nan 0.000 0.615 126 M N 2.897 122.403 119.600 -0.157 0.000 2.180 126 M HA 0.164 4.644 4.480 0.001 0.000 0.358 126 M C -0.142 176.030 176.300 -0.213 0.000 1.233 126 M CA -0.538 54.648 55.300 -0.192 0.000 1.114 126 M CB 1.153 33.582 32.600 -0.285 0.000 1.594 126 M HN 0.100 nan 8.290 nan 0.000 0.467 127 N N 1.345 119.952 118.700 -0.156 0.000 2.328 127 N HA 0.034 4.774 4.740 0.001 0.000 0.277 127 N C 0.477 175.895 175.510 -0.154 0.000 1.286 127 N CA -0.289 52.682 53.050 -0.132 0.000 0.949 127 N CB 0.398 38.835 38.487 -0.083 0.000 1.136 127 N HN 0.571 nan 8.380 nan 0.000 0.550 128 E N -0.583 119.551 120.200 -0.109 0.000 2.072 128 E HA -0.132 4.218 4.350 0.001 0.000 0.191 128 E C 1.216 177.792 176.600 -0.039 0.000 0.985 128 E CA 1.507 57.853 56.400 -0.090 0.000 0.801 128 E CB -0.422 29.235 29.700 -0.071 0.000 0.750 128 E HN 0.639 nan 8.360 nan 0.000 0.452 129 N N -0.351 118.334 118.700 -0.025 0.000 2.104 129 N HA -0.178 4.562 4.740 0.001 0.000 0.190 129 N C 1.642 177.227 175.510 0.125 0.000 1.024 129 N CA 1.281 54.355 53.050 0.040 0.000 0.853 129 N CB -0.062 38.435 38.487 0.016 0.000 1.008 129 N HN 0.257 nan 8.380 nan 0.000 0.424 130 E N 0.603 120.819 120.200 0.027 0.000 2.072 130 E HA -0.062 4.288 4.350 0.001 0.000 0.190 130 E C 2.020 178.599 176.600 -0.034 0.000 0.982 130 E CA 0.654 57.067 56.400 0.022 0.000 0.803 130 E CB 0.094 29.761 29.700 -0.054 0.000 0.755 130 E HN 0.257 nan 8.360 nan 0.000 0.453 131 R N -0.084 120.252 120.500 -0.272 0.000 2.105 131 R HA -0.161 4.179 4.340 0.001 0.000 0.239 131 R C 2.194 178.492 176.300 -0.003 0.000 1.135 131 R CA 1.223 56.973 56.100 -0.583 0.000 0.967 131 R CB -0.375 29.477 30.300 -0.748 0.000 0.861 131 R HN 0.169 nan 8.270 nan 0.000 0.442 132 F N 0.684 120.622 119.950 -0.020 0.000 2.031 132 F HA -0.221 4.307 4.527 0.001 0.000 0.295 132 F C 2.123 178.030 175.800 0.178 0.000 1.133 132 F CA 1.528 59.578 58.000 0.085 0.000 1.188 132 F CB -0.631 38.410 39.000 0.069 0.000 0.974 132 F HN -0.092 nan 8.300 nan 0.000 0.473 133 F N 0.439 120.515 119.950 0.210 0.000 2.126 133 F HA -0.246 4.282 4.527 0.001 0.000 0.299 133 F C 2.029 177.887 175.800 0.097 0.000 1.096 133 F CA 1.479 59.558 58.000 0.131 0.000 1.255 133 F CB -0.289 38.832 39.000 0.202 0.000 0.997 133 F HN -0.061 nan 8.300 nan 0.000 0.479 134 I N -0.060 120.800 120.570 0.485 0.000 2.252 134 I HA -0.227 3.943 4.170 0.001 0.000 0.245 134 I C 2.522 178.813 176.117 0.291 0.000 1.102 134 I CA 1.217 62.793 61.300 0.460 0.000 1.385 134 I CB -1.672 36.690 38.000 0.604 0.000 1.064 134 I HN 0.142 nan 8.210 nan 0.000 0.414 135 S N 0.665 116.550 115.700 0.308 0.000 2.359 135 S HA -0.258 4.213 4.470 0.001 0.000 0.223 135 S C 2.157 176.676 174.600 -0.135 0.000 1.039 135 S CA 1.681 59.979 58.200 0.163 0.000 1.042 135 S CB -0.329 62.969 63.200 0.163 0.000 0.915 135 S HN 0.313 nan 8.310 nan 0.000 0.439 136 R N 0.590 120.861 120.500 -0.381 0.000 2.091 136 R HA -0.048 4.292 4.340 0.001 0.000 0.238 136 R C 2.082 177.950 176.300 -0.719 0.000 1.136 136 R CA 1.193 56.881 56.100 -0.686 0.000 0.959 136 R CB -0.600 29.169 30.300 -0.885 0.000 0.856 136 R HN 0.244 nan 8.270 nan 0.000 0.437 137 V N 0.766 120.440 119.914 -0.400 0.000 2.720 137 V HA -0.209 3.911 4.120 0.001 0.000 0.256 137 V C 2.049 178.290 176.094 0.246 0.000 1.082 137 V CA 1.437 63.709 62.300 -0.045 0.000 1.101 137 V CB -0.354 31.549 31.823 0.133 0.000 0.693 137 V HN 0.333 nan 8.190 nan 0.000 0.479 138 L N -0.299 121.019 121.223 0.159 0.000 2.068 138 L HA -0.032 4.308 4.340 0.001 0.000 0.204 138 L C 2.764 179.733 176.870 0.165 0.000 1.076 138 L CA 1.325 56.330 54.840 0.274 0.000 0.753 138 L CB -0.801 41.380 42.059 0.203 0.000 0.910 138 L HN 0.335 nan 8.230 nan 0.000 0.439 139 A N 0.272 123.035 122.820 -0.095 0.000 1.917 139 A HA -0.248 4.073 4.320 0.001 0.000 0.219 139 A C 2.038 179.586 177.584 -0.060 0.000 1.182 139 A CA 1.641 53.482 52.037 -0.326 0.000 0.633 139 A CB -0.756 17.768 19.000 -0.793 0.000 0.819 139 A HN 0.269 nan 8.150 nan 0.000 0.448 140 F N -1.022 118.883 119.950 -0.074 0.000 2.043 140 F HA -0.142 4.385 4.527 0.001 0.000 0.297 140 F C 2.149 177.982 175.800 0.055 0.000 1.121 140 F CA 0.936 58.934 58.000 -0.004 0.000 1.199 140 F CB -1.571 37.400 39.000 -0.049 0.000 0.968 140 F HN 0.248 nan 8.300 nan 0.000 0.478 141 F N 0.196 120.212 119.950 0.110 0.000 2.120 141 F HA -0.115 4.412 4.527 0.000 0.000 0.300 141 F C 2.090 177.731 175.800 -0.266 0.000 1.095 141 F CA 1.086 58.836 58.000 -0.416 0.000 1.249 141 F CB -1.050 37.220 39.000 -1.217 0.000 0.995 141 F HN -0.099 nan 8.300 nan 0.000 0.480 142 A N -0.800 122.120 122.820 0.167 0.000 3.077 142 A HA 0.593 4.913 4.320 0.001 0.000 0.255 142 A C 0.951 178.731 177.584 0.328 0.000 1.728 142 A CA 0.741 52.936 52.037 0.263 0.000 1.383 142 A CB -1.123 18.091 19.000 0.356 0.000 1.097 142 A HN 0.357 nan 8.150 nan 0.000 0.634 143 A N -0.618 122.363 122.820 0.268 0.000 1.485 143 A HA 0.452 4.773 4.320 0.001 0.000 0.211 143 A C 1.152 178.866 177.584 0.215 0.000 1.759 143 A CA 0.819 53.029 52.037 0.289 0.000 1.385 143 A CB -0.562 18.643 19.000 0.341 0.000 1.293 143 A HN 0.693 nan 8.150 nan 0.000 0.400 151 N N 0.640 119.352 118.700 0.020 0.000 2.106 151 N HA -0.124 4.616 4.740 0.001 0.000 0.188 151 N C 1.854 177.358 175.510 -0.011 0.000 1.029 151 N CA 1.144 54.209 53.050 0.025 0.000 0.848 151 N CB 0.121 38.639 38.487 0.053 0.000 1.007 151 N HN 0.065 nan 8.380 nan 0.000 0.423 152 L N 0.799 121.955 121.223 -0.112 0.000 2.079 152 L HA -0.141 4.199 4.340 0.001 0.000 0.210 152 L C 2.196 178.987 176.870 -0.131 0.000 1.081 152 L CA 1.117 55.818 54.840 -0.231 0.000 0.752 152 L CB -0.532 41.438 42.059 -0.149 0.000 0.896 152 L HN 0.135 nan 8.230 nan 0.000 0.433 153 V N -2.022 117.854 119.914 -0.063 0.000 2.436 153 V HA -0.042 4.078 4.120 0.001 0.000 0.240 153 V C 2.419 178.484 176.094 -0.048 0.000 1.040 153 V CA 0.845 63.110 62.300 -0.058 0.000 1.052 153 V CB -0.358 31.444 31.823 -0.034 0.000 0.707 153 V HN 0.281 nan 8.190 nan 0.000 0.469 154 E N 0.668 120.847 120.200 -0.034 0.000 2.072 154 E HA -0.163 4.188 4.350 0.001 0.000 0.190 154 E C 1.997 178.562 176.600 -0.058 0.000 0.982 154 E CA 1.295 57.672 56.400 -0.038 0.000 0.803 154 E CB -0.176 29.508 29.700 -0.027 0.000 0.755 154 E HN 0.541 nan 8.360 nan 0.000 0.453 155 N N -1.374 117.291 118.700 -0.058 0.000 2.336 155 N HA 0.033 4.773 4.740 0.001 0.000 0.177 155 N C 1.204 176.583 175.510 -0.218 0.000 1.018 155 N CA 0.706 53.667 53.050 -0.148 0.000 0.878 155 N CB 0.151 38.533 38.487 -0.175 0.000 0.997 155 N HN 0.008 nan 8.380 nan 0.000 0.433 156 F N -1.184 118.665 119.950 -0.168 0.000 2.539 156 F HA 0.271 4.798 4.527 0.000 0.000 0.277 156 F C 2.472 178.069 175.800 -0.338 0.000 0.925 156 F CA 0.122 57.989 58.000 -0.223 0.000 1.193 156 F CB -0.758 37.966 39.000 -0.460 0.000 1.128 156 F HN -0.142 nan 8.300 nan 0.000 0.740 157 S N -0.238 115.310 115.700 -0.253 0.000 2.392 157 S HA -0.221 4.249 4.470 0.001 0.000 0.232 157 S C 1.945 176.514 174.600 -0.051 0.000 1.041 157 S CA 2.310 60.395 58.200 -0.191 0.000 1.026 157 S CB -0.576 62.562 63.200 -0.102 0.000 0.845 157 S HN 0.415 nan 8.310 nan 0.000 0.465 158 T N 1.671 116.191 114.554 -0.057 0.000 2.701 158 T HA 0.006 4.356 4.350 0.001 0.000 0.263 158 T C 0.985 175.651 174.700 -0.057 0.000 1.040 158 T CA 0.914 62.985 62.100 -0.048 0.000 1.147 158 T CB -0.278 68.557 68.868 -0.055 0.000 0.865 158 T HN 0.564 nan 8.240 nan 0.000 0.426 159 E N 0.437 120.589 120.200 -0.080 0.000 2.585 159 E HA 0.345 4.695 4.350 0.001 0.000 0.256 159 E C -0.395 176.168 176.600 -0.060 0.000 1.383 159 E CA -0.304 56.023 56.400 -0.120 0.000 1.029 159 E CB 0.392 29.970 29.700 -0.202 0.000 1.044 159 E HN -0.007 nan 8.360 nan 0.000 0.595 160 V N 1.881 121.724 119.914 -0.118 0.000 3.865 160 V HA -0.171 3.950 4.120 0.001 0.000 0.463 160 V C 0.084 176.172 176.094 -0.009 0.000 0.682 160 V CA 0.330 62.615 62.300 -0.024 0.000 1.913 160 V CB -0.943 31.011 31.823 0.219 0.000 2.326 160 V HN 0.725 nan 8.190 nan 0.000 0.496 161 Q N 2.945 122.707 119.800 -0.064 0.000 2.247 161 Q HA 0.316 4.656 4.340 0.001 0.000 0.205 161 Q C 0.420 176.377 176.000 -0.073 0.000 0.896 161 Q CA 0.399 56.167 55.803 -0.058 0.000 0.950 161 Q CB 0.282 28.983 28.738 -0.061 0.000 1.054 161 Q HN 1.025 nan 8.270 nan 0.000 0.482 162 I N -2.297 118.208 120.570 -0.109 0.000 2.354 162 I HA 0.347 4.518 4.170 0.001 0.000 0.292 162 I C -1.733 174.328 176.117 -0.093 0.000 0.989 162 I CA -2.403 58.784 61.300 -0.188 0.000 1.188 162 I CB 1.869 39.552 38.000 -0.529 0.000 1.342 162 I HN -0.279 nan 8.210 nan 0.000 0.457 163 P HA -0.169 nan 4.420 nan 0.000 0.215 163 P C 1.080 178.377 177.300 -0.006 0.000 1.153 163 P CA 1.482 64.558 63.100 -0.040 0.000 0.853 163 P CB 0.375 32.035 31.700 -0.065 0.000 0.788 164 E N 0.495 120.678 120.200 -0.028 0.000 2.108 164 E HA -0.205 4.145 4.350 0.001 0.000 0.203 164 E C 2.291 179.004 176.600 0.189 0.000 1.022 164 E CA 2.241 58.732 56.400 0.150 0.000 0.823 164 E CB -1.108 28.661 29.700 0.115 0.000 0.744 164 E HN 0.283 nan 8.360 nan 0.000 0.456 165 A N 0.511 123.402 122.820 0.118 0.000 1.898 165 A HA -0.136 4.184 4.320 0.001 0.000 0.214 165 A C 1.910 179.643 177.584 0.249 0.000 1.183 165 A CA 1.186 53.375 52.037 0.253 0.000 0.622 165 A CB -0.207 18.954 19.000 0.268 0.000 0.824 165 A HN 0.035 nan 8.150 nan 0.000 0.444 166 K N 0.229 120.748 120.400 0.199 0.000 2.103 166 K HA -0.124 4.196 4.320 0.001 0.000 0.207 166 K C 2.348 178.988 176.600 0.066 0.000 1.048 166 K CA 1.576 57.978 56.287 0.192 0.000 0.930 166 K CB -0.223 32.334 32.500 0.094 0.000 0.716 166 K HN 0.471 nan 8.250 nan 0.000 0.444 167 S N 0.997 116.638 115.700 -0.098 0.000 2.353 167 S HA -0.169 4.301 4.470 0.001 0.000 0.222 167 S C 1.626 175.934 174.600 -0.486 0.000 1.035 167 S CA 1.305 59.221 58.200 -0.473 0.000 1.025 167 S CB -0.437 62.227 63.200 -0.892 0.000 0.902 167 S HN 0.312 nan 8.310 nan 0.000 0.440 168 F N 1.409 121.084 119.950 -0.459 0.000 2.091 168 F HA -0.194 4.333 4.527 0.000 0.000 0.299 168 F C 2.002 177.640 175.800 -0.271 0.000 1.103 168 F CA 1.333 59.106 58.000 -0.379 0.000 1.228 168 F CB -0.567 37.902 39.000 -0.885 0.000 0.984 168 F HN 0.151 nan 8.300 nan 0.000 0.477 169 Y N 0.440 120.827 120.300 0.146 0.000 2.242 169 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 169 Y C 2.720 178.617 175.900 -0.004 0.000 1.137 169 Y CA 1.071 59.244 58.100 0.122 0.000 1.181 169 Y CB -1.319 37.244 38.460 0.171 0.000 0.989 169 Y HN 0.120 nan 8.280 nan 0.000 0.527 170 G N -0.829 108.054 108.800 0.139 0.000 2.480 170 G HA2 -0.327 3.633 3.960 0.001 0.000 0.216 170 G HA3 -0.327 3.633 3.960 0.001 0.000 0.216 170 G C 1.720 176.615 174.900 -0.008 0.000 1.200 170 G CA 0.889 46.013 45.100 0.041 0.000 0.782 170 G HN 0.410 nan 8.290 nan 0.000 0.554 171 F N 1.043 120.932 119.950 -0.102 0.000 2.202 171 F HA -0.093 4.434 4.527 0.000 0.000 0.301 171 F C 2.930 178.622 175.800 -0.180 0.000 1.082 171 F CA 2.001 59.933 58.000 -0.115 0.000 1.313 171 F CB 0.023 38.992 39.000 -0.052 0.000 1.024 171 F HN 0.216 nan 8.300 nan 0.000 0.495 172 Q N 0.429 120.199 119.800 -0.050 0.000 2.084 172 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 172 Q C 2.254 178.204 176.000 -0.082 0.000 0.978 172 Q CA 2.139 57.840 55.803 -0.170 0.000 0.844 172 Q CB -0.194 28.400 28.738 -0.239 0.000 0.898 172 Q HN 0.525 nan 8.270 nan 0.000 0.426 173 I N 0.425 120.973 120.570 -0.037 0.000 2.252 173 I HA -0.275 3.896 4.170 0.001 0.000 0.245 173 I C 2.633 178.690 176.117 -0.101 0.000 1.102 173 I CA 0.729 62.006 61.300 -0.039 0.000 1.385 173 I CB -0.407 37.580 38.000 -0.021 0.000 1.064 173 I HN 0.399 nan 8.210 nan 0.000 0.414 174 M N 0.863 120.358 119.600 -0.175 0.000 2.099 174 M HA -0.176 4.304 4.480 0.001 0.000 0.262 174 M C 2.281 178.404 176.300 -0.295 0.000 1.067 174 M CA 1.979 57.121 55.300 -0.263 0.000 1.124 174 M CB -0.482 31.862 32.600 -0.427 0.000 1.353 174 M HN 0.144 nan 8.290 nan 0.000 0.410 175 I N 0.909 121.299 120.570 -0.299 0.000 2.546 175 I HA -0.178 3.992 4.170 0.001 0.000 0.255 175 I C 1.994 177.803 176.117 -0.512 0.000 1.163 175 I CA 1.156 62.259 61.300 -0.329 0.000 1.457 175 I CB -0.754 37.209 38.000 -0.061 0.000 1.092 175 I HN 0.324 nan 8.210 nan 0.000 0.434 176 E N 0.067 120.078 120.200 -0.314 0.000 2.208 176 E HA -0.137 4.213 4.350 0.001 0.000 0.193 176 E C 1.675 178.201 176.600 -0.124 0.000 0.988 176 E CA 0.593 56.839 56.400 -0.257 0.000 0.828 176 E CB -0.237 29.487 29.700 0.040 0.000 0.763 176 E HN 0.624 nan 8.360 nan 0.000 0.478 177 N N 0.379 119.000 118.700 -0.133 0.000 2.331 177 N HA -0.013 4.727 4.740 0.001 0.000 0.180 177 N C 1.858 177.313 175.510 -0.093 0.000 1.019 177 N CA 0.303 53.310 53.050 -0.071 0.000 0.881 177 N CB 0.116 38.554 38.487 -0.081 0.000 0.972 177 N HN 0.092 nan 8.380 nan 0.000 0.435 178 I N 0.020 120.460 120.570 -0.217 0.000 2.500 178 I HA -0.195 3.975 4.170 0.001 0.000 0.252 178 I C 1.718 177.748 176.117 -0.145 0.000 1.142 178 I CA 0.900 62.035 61.300 -0.274 0.000 1.451 178 I CB -0.284 37.387 38.000 -0.547 0.000 1.093 178 I HN 0.263 nan 8.210 nan 0.000 0.430 179 H N -0.416 118.576 119.070 -0.130 0.000 2.267 179 H HA -0.204 4.352 4.556 0.001 0.000 0.297 179 H C 2.620 178.032 175.328 0.139 0.000 1.080 179 H CA 1.516 57.588 56.048 0.040 0.000 1.278 179 H CB -0.071 29.831 29.762 0.234 0.000 1.365 179 H HN 0.198 nan 8.280 nan 0.000 0.489 180 S N 0.203 116.097 115.700 0.323 0.000 2.372 180 S HA -0.292 4.178 4.470 0.001 0.000 0.227 180 S C 2.127 176.841 174.600 0.189 0.000 1.044 180 S CA 1.956 60.328 58.200 0.286 0.000 1.050 180 S CB -0.291 63.016 63.200 0.177 0.000 0.901 180 S HN 0.544 nan 8.310 nan 0.000 0.447 181 E N -0.483 119.766 120.200 0.082 0.000 2.058 181 E HA -0.163 4.188 4.350 0.001 0.000 0.194 181 E C 1.966 178.574 176.600 0.014 0.000 0.997 181 E CA 1.797 58.215 56.400 0.029 0.000 0.801 181 E CB -0.525 29.162 29.700 -0.021 0.000 0.746 181 E HN 0.563 nan 8.360 nan 0.000 0.450 182 T N 0.135 114.677 114.554 -0.021 0.000 2.607 182 T HA -0.217 4.133 4.350 0.001 0.000 0.267 182 T C 1.535 176.139 174.700 -0.161 0.000 1.049 182 T CA 1.892 63.926 62.100 -0.111 0.000 1.162 182 T CB -0.686 68.091 68.868 -0.152 0.000 0.863 182 T HN 0.303 nan 8.240 nan 0.000 0.424 183 Y N 1.709 122.014 120.300 0.007 0.000 2.241 183 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 183 Y C 2.990 178.894 175.900 0.006 0.000 1.166 183 Y CA 1.062 59.161 58.100 -0.002 0.000 1.203 183 Y CB -0.659 37.841 38.460 0.066 0.000 0.977 183 Y HN 0.177 nan 8.280 nan 0.000 0.529 184 S N -0.366 115.428 115.700 0.156 0.000 2.377 184 S HA -0.111 4.359 4.470 0.001 0.000 0.223 184 S C 1.994 176.589 174.600 -0.009 0.000 1.030 184 S CA 0.861 59.117 58.200 0.092 0.000 0.970 184 S CB -0.637 62.610 63.200 0.078 0.000 0.830 184 S HN 0.367 nan 8.310 nan 0.000 0.473 185 L N 2.062 123.257 121.223 -0.046 0.000 1.971 185 L HA -0.106 4.234 4.340 0.001 0.000 0.215 185 L C 1.976 178.725 176.870 -0.203 0.000 1.072 185 L CA 1.700 56.479 54.840 -0.102 0.000 0.758 185 L CB -0.983 41.018 42.059 -0.097 0.000 0.889 185 L HN 0.144 nan 8.230 nan 0.000 0.433 186 L N -0.270 120.794 121.223 -0.265 0.000 1.971 186 L HA -0.273 4.067 4.340 0.001 0.000 0.215 186 L C 2.546 179.072 176.870 -0.574 0.000 1.072 186 L CA 2.239 56.761 54.840 -0.530 0.000 0.758 186 L CB -0.902 40.928 42.059 -0.383 0.000 0.889 186 L HN 0.324 nan 8.230 nan 0.000 0.433 187 I N -0.591 119.842 120.570 -0.229 0.000 2.113 187 I HA -0.384 3.786 4.170 0.001 0.000 0.242 187 I C 2.256 178.297 176.117 -0.127 0.000 1.064 187 I CA 1.994 63.235 61.300 -0.098 0.000 1.320 187 I CB -0.423 37.641 38.000 0.107 0.000 1.028 187 I HN 0.448 nan 8.210 nan 0.000 0.406 188 D N -0.269 120.063 120.400 -0.113 0.000 2.350 188 D HA -0.133 4.508 4.640 0.001 0.000 0.216 188 D C 1.820 178.044 176.300 -0.126 0.000 0.968 188 D CA 1.194 55.141 54.000 -0.088 0.000 0.894 188 D CB 0.292 41.053 40.800 -0.065 0.000 0.909 188 D HN 0.340 nan 8.370 nan 0.000 0.520 189 T N -1.300 113.103 114.554 -0.252 0.000 2.983 189 T HA 0.025 4.375 4.350 0.001 0.000 0.250 189 T C 1.729 176.370 174.700 -0.098 0.000 1.037 189 T CA 0.324 62.296 62.100 -0.213 0.000 1.142 189 T CB -0.129 68.537 68.868 -0.337 0.000 0.876 189 T HN 0.286 nan 8.240 nan 0.000 0.455 190 Y N 0.474 120.580 120.300 -0.325 0.000 2.243 190 Y HA 0.261 4.812 4.550 0.001 0.000 0.293 190 Y C 0.751 176.454 175.900 -0.328 0.000 1.124 190 Y CA -0.042 57.689 58.100 -0.615 0.000 1.159 190 Y CB 0.137 37.848 38.460 -1.250 0.000 1.008 190 Y HN 0.074 nan 8.280 nan 0.000 0.527 191 I N 1.362 121.923 120.570 -0.016 0.000 2.306 191 I HA 0.079 4.249 4.170 0.001 0.000 0.288 191 I C 0.450 176.594 176.117 0.046 0.000 1.036 191 I CA 0.194 61.540 61.300 0.077 0.000 1.221 191 I CB 1.247 39.307 38.000 0.099 0.000 1.385 191 I HN 0.037 nan 8.210 nan 0.000 0.472 192 K N 2.508 122.943 120.400 0.058 0.000 2.367 192 K HA 0.066 4.387 4.320 0.001 0.000 0.194 192 K C 0.002 176.617 176.600 0.026 0.000 1.027 192 K CA 0.148 56.456 56.287 0.035 0.000 1.075 192 K CB 0.220 32.745 32.500 0.040 0.000 0.845 192 K HN 0.435 nan 8.250 nan 0.000 0.529 193 D N 1.835 122.251 120.400 0.025 0.000 2.485 193 D HA 0.085 4.725 4.640 0.001 0.000 0.221 193 D C -1.572 174.715 176.300 -0.021 0.000 1.112 193 D CA -2.586 51.412 54.000 -0.003 0.000 0.911 193 D CB 1.172 41.961 40.800 -0.018 0.000 1.019 193 D HN -0.130 nan 8.370 nan 0.000 0.516 194 P HA -0.246 nan 4.420 nan 0.000 0.219 194 P C 0.950 178.234 177.300 -0.027 0.000 1.144 194 P CA 0.979 64.079 63.100 -0.001 0.000 0.806 194 P CB 0.472 32.174 31.700 0.004 0.000 0.771 195 K N 0.261 120.616 120.400 -0.076 0.000 2.063 195 K HA -0.159 4.161 4.320 0.001 0.000 0.208 195 K C 2.285 178.618 176.600 -0.445 0.000 1.048 195 K CA 1.595 57.783 56.287 -0.166 0.000 0.928 195 K CB -0.303 32.115 32.500 -0.136 0.000 0.713 195 K HN 0.306 nan 8.250 nan 0.000 0.442 196 E N -0.279 119.702 120.200 -0.366 0.000 2.016 196 E HA -0.138 4.212 4.350 0.001 0.000 0.190 196 E C 2.080 178.630 176.600 -0.083 0.000 0.985 196 E CA 0.994 57.170 56.400 -0.373 0.000 0.802 196 E CB -0.200 29.412 29.700 -0.147 0.000 0.762 196 E HN 0.146 nan 8.360 nan 0.000 0.448 197 S N 0.666 116.385 115.700 0.032 0.000 2.421 197 S HA -0.315 4.156 4.470 0.001 0.000 0.239 197 S C 1.920 176.702 174.600 0.304 0.000 1.054 197 S CA 1.959 60.272 58.200 0.189 0.000 1.035 197 S CB -0.171 63.111 63.200 0.138 0.000 0.840 197 S HN 0.295 nan 8.310 nan 0.000 0.475 198 E N -0.554 119.767 120.200 0.201 0.000 2.033 198 E HA -0.046 4.304 4.350 0.001 0.000 0.189 198 E C 1.826 178.678 176.600 0.422 0.000 0.979 198 E CA 1.047 57.622 56.400 0.291 0.000 0.802 198 E CB -0.345 29.511 29.700 0.259 0.000 0.763 198 E HN 0.735 nan 8.360 nan 0.000 0.449 199 F N 1.184 121.205 119.950 0.119 0.000 2.065 199 F HA -0.292 4.235 4.527 0.000 0.000 0.298 199 F C 2.593 178.433 175.800 0.068 0.000 1.112 199 F CA 0.429 58.482 58.000 0.089 0.000 1.212 199 F CB -0.307 38.740 39.000 0.078 0.000 0.975 199 F HN 0.171 nan 8.300 nan 0.000 0.476 200 L N -0.278 121.103 121.223 0.265 0.000 1.991 200 L HA -0.324 4.016 4.340 0.001 0.000 0.221 200 L C 2.333 179.134 176.870 -0.115 0.000 1.079 200 L CA 2.003 56.865 54.840 0.037 0.000 0.778 200 L CB -0.584 41.480 42.059 0.007 0.000 0.893 200 L HN 0.088 nan 8.230 nan 0.000 0.437 201 F N -0.196 119.757 119.950 0.006 0.000 2.604 201 F HA -0.101 4.426 4.527 0.000 0.000 0.298 201 F C 2.331 178.071 175.800 -0.101 0.000 1.131 201 F CA 0.614 58.569 58.000 -0.074 0.000 1.457 201 F CB -0.314 38.711 39.000 0.041 0.000 1.095 201 F HN 0.243 nan 8.300 nan 0.000 0.574 202 N N 0.174 118.966 118.700 0.153 0.000 2.220 202 N HA 0.023 4.763 4.740 0.001 0.000 0.182 202 N C 1.680 177.214 175.510 0.040 0.000 1.023 202 N CA 1.099 54.230 53.050 0.134 0.000 0.856 202 N CB -0.392 38.175 38.487 0.133 0.000 0.997 202 N HN 0.131 nan 8.380 nan 0.000 0.429 203 A N 0.150 122.976 122.820 0.010 0.000 2.346 203 A HA 0.180 4.501 4.320 0.001 0.000 0.242 203 A C 1.372 178.902 177.584 -0.090 0.000 1.323 203 A CA 0.116 52.145 52.037 -0.012 0.000 0.940 203 A CB -0.390 18.626 19.000 0.026 0.000 0.943 203 A HN 0.149 nan 8.150 nan 0.000 0.501 204 I N -2.008 118.449 120.570 -0.189 0.000 4.456 204 I HA 0.173 4.343 4.170 0.001 0.000 0.329 204 I C 0.615 176.607 176.117 -0.207 0.000 1.313 204 I CA 0.379 61.516 61.300 -0.272 0.000 1.205 204 I CB 0.344 38.042 38.000 -0.503 0.000 1.179 204 I HN 0.374 nan 8.210 nan 0.000 0.419 205 H N -0.251 118.856 119.070 0.062 0.000 2.488 205 H HA 0.404 4.960 4.556 0.001 0.000 0.294 205 H C 0.987 176.335 175.328 0.034 0.000 1.088 205 H CA 0.781 56.865 56.048 0.061 0.000 1.086 205 H CB -0.275 29.537 29.762 0.083 0.000 1.569 205 H HN 0.276 nan 8.280 nan 0.000 0.548 206 T N -2.718 111.890 114.554 0.091 0.000 3.058 206 T HA 0.254 4.605 4.350 0.001 0.000 0.278 206 T C 0.714 175.421 174.700 0.013 0.000 0.974 206 T CA -0.228 61.903 62.100 0.051 0.000 0.893 206 T CB -0.004 68.887 68.868 0.038 0.000 1.138 206 T HN 0.036 nan 8.240 nan 0.000 0.529 207 I N 3.054 123.624 120.570 -0.000 0.000 2.494 207 I HA 0.219 4.389 4.170 0.001 0.000 0.289 207 I C -1.666 174.388 176.117 -0.105 0.000 1.106 207 I CA -2.238 59.021 61.300 -0.068 0.000 1.369 207 I CB 1.051 38.995 38.000 -0.094 0.000 1.410 207 I HN -0.087 nan 8.210 nan 0.000 0.523 208 P HA -0.170 nan 4.420 nan 0.000 0.222 208 P C 0.972 178.191 177.300 -0.135 0.000 1.142 208 P CA 1.056 64.103 63.100 -0.088 0.000 0.788 208 P CB 0.233 31.892 31.700 -0.069 0.000 0.767 209 E N -0.739 119.296 120.200 -0.275 0.000 2.106 209 E HA -0.106 4.244 4.350 0.001 0.000 0.192 209 E C 1.925 178.402 176.600 -0.204 0.000 0.984 209 E CA 0.822 57.007 56.400 -0.359 0.000 0.806 209 E CB -0.947 28.160 29.700 -0.989 0.000 0.750 209 E HN 0.281 nan 8.360 nan 0.000 0.458 210 I N 0.367 120.821 120.570 -0.192 0.000 2.163 210 I HA -0.245 3.926 4.170 0.001 0.000 0.243 210 I C 2.384 178.492 176.117 -0.014 0.000 1.085 210 I CA 1.491 62.755 61.300 -0.060 0.000 1.347 210 I CB -0.851 37.154 38.000 0.008 0.000 1.044 210 I HN 0.189 nan 8.210 nan 0.000 0.408 211 G N 0.563 109.354 108.800 -0.015 0.000 2.459 211 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 211 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 211 G C 1.519 176.437 174.900 0.030 0.000 1.183 211 G CA 0.794 45.899 45.100 0.009 0.000 0.776 211 G HN 0.443 nan 8.290 nan 0.000 0.552 212 E N 0.103 120.318 120.200 0.025 0.000 2.085 212 E HA -0.133 4.218 4.350 0.001 0.000 0.194 212 E C 2.354 179.045 176.600 0.152 0.000 0.994 212 E CA 1.128 57.573 56.400 0.075 0.000 0.801 212 E CB -0.106 29.623 29.700 0.048 0.000 0.743 212 E HN 0.474 nan 8.360 nan 0.000 0.453 213 K N 0.882 121.351 120.400 0.116 0.000 2.057 213 K HA -0.174 4.146 4.320 0.001 0.000 0.207 213 K C 2.170 178.875 176.600 0.175 0.000 1.049 213 K CA 1.170 57.528 56.287 0.117 0.000 0.931 213 K CB -0.136 32.308 32.500 -0.093 0.000 0.714 213 K HN 0.095 nan 8.250 nan 0.000 0.440 214 A N 1.506 124.383 122.820 0.094 0.000 1.859 214 A HA -0.285 4.036 4.320 0.001 0.000 0.217 214 A C 2.069 179.708 177.584 0.093 0.000 1.198 214 A CA 2.104 54.188 52.037 0.078 0.000 0.629 214 A CB -0.858 18.167 19.000 0.042 0.000 0.830 214 A HN 0.604 nan 8.150 nan 0.000 0.446 215 E N -1.725 118.532 120.200 0.094 0.000 2.160 215 E HA -0.256 4.094 4.350 0.001 0.000 0.195 215 E C 1.779 178.427 176.600 0.081 0.000 0.991 215 E CA 1.354 57.789 56.400 0.059 0.000 0.810 215 E CB -0.259 29.476 29.700 0.058 0.000 0.742 215 E HN 0.800 nan 8.360 nan 0.000 0.466 216 W N 0.992 122.322 121.300 0.051 0.000 2.342 216 W HA -0.187 4.474 4.660 0.001 0.000 0.297 216 W C 2.055 178.687 176.519 0.188 0.000 1.213 216 W CA 2.288 59.730 57.345 0.162 0.000 1.251 216 W CB -0.403 29.213 29.460 0.259 0.000 1.136 216 W HN 0.120 nan 8.180 nan 0.000 0.526 217 A N 0.210 123.049 122.820 0.032 0.000 1.874 217 A HA -0.129 4.192 4.320 0.001 0.000 0.214 217 A C 2.100 179.578 177.584 -0.178 0.000 1.189 217 A CA 1.395 53.342 52.037 -0.150 0.000 0.615 217 A CB -1.174 17.862 19.000 0.060 0.000 0.830 217 A HN 0.418 nan 8.150 nan 0.000 0.443 218 L N -0.845 120.305 121.223 -0.122 0.000 2.187 218 L HA -0.183 4.157 4.340 0.001 0.000 0.213 218 L C 2.655 179.386 176.870 -0.233 0.000 1.100 218 L CA 1.373 56.136 54.840 -0.129 0.000 0.765 218 L CB -0.234 41.773 42.059 -0.086 0.000 0.904 218 L HN 0.459 nan 8.230 nan 0.000 0.437 219 R N -0.796 119.459 120.500 -0.408 0.000 2.064 219 R HA -0.183 4.157 4.340 0.001 0.000 0.228 219 R C 1.866 177.637 176.300 -0.883 0.000 1.144 219 R CA 2.487 58.103 56.100 -0.806 0.000 0.932 219 R CB -0.314 29.275 30.300 -1.186 0.000 0.833 219 R HN 0.436 nan 8.270 nan 0.000 0.429 220 W N -0.998 120.045 121.300 -0.428 0.000 2.872 220 W HA 0.296 4.956 4.660 0.000 0.000 0.266 220 W C 1.542 177.934 176.519 -0.211 0.000 1.276 220 W CA -0.307 56.851 57.345 -0.312 0.000 1.471 220 W CB 0.231 29.434 29.460 -0.428 0.000 1.071 220 W HN 0.068 nan 8.180 nan 0.000 0.619 221 I N -0.569 119.966 120.570 -0.057 0.000 3.196 221 I HA -0.064 4.107 4.170 0.001 0.000 0.248 221 I C 2.249 178.345 176.117 -0.034 0.000 1.105 221 I CA 0.421 61.710 61.300 -0.018 0.000 1.482 221 I CB -0.381 37.622 38.000 0.004 0.000 1.400 221 I HN -0.211 nan 8.210 nan 0.000 0.464 222 Q N 0.652 120.421 119.800 -0.052 0.000 2.364 222 Q HA -0.149 4.191 4.340 0.001 0.000 0.207 222 Q C 0.098 176.068 176.000 -0.050 0.000 0.970 222 Q CA 0.689 56.466 55.803 -0.044 0.000 0.888 222 Q CB -0.220 28.494 28.738 -0.040 0.000 0.951 222 Q HN 0.391 nan 8.270 nan 0.000 0.469 223 D N 0.015 120.377 120.400 -0.064 0.000 2.304 223 D HA 0.295 4.935 4.640 0.001 0.000 0.250 223 D C -0.394 175.881 176.300 -0.041 0.000 1.107 223 D CA -0.151 53.816 54.000 -0.056 0.000 0.885 223 D CB 0.906 41.666 40.800 -0.067 0.000 1.192 223 D HN 0.160 nan 8.370 nan 0.000 0.436 224 A N 3.280 126.077 122.820 -0.038 0.000 2.262 224 A HA 0.299 4.619 4.320 0.001 0.000 0.273 224 A C 0.764 178.331 177.584 -0.028 0.000 1.202 224 A CA 0.296 52.313 52.037 -0.033 0.000 0.811 224 A CB -0.226 18.754 19.000 -0.034 0.000 1.159 224 A HN 0.923 nan 8.150 nan 0.000 0.505 225 D N -3.248 117.138 120.400 -0.024 0.000 2.811 225 D HA -0.102 4.538 4.640 0.001 0.000 0.231 225 D C -0.008 176.289 176.300 -0.005 0.000 1.157 225 D CA 1.290 55.278 54.000 -0.019 0.000 0.716 225 D CB -1.257 39.525 40.800 -0.030 0.000 1.077 225 D HN 1.077 nan 8.370 nan 0.000 0.428 226 A N 1.098 123.921 122.820 0.004 0.000 2.511 226 A HA 0.574 4.894 4.320 0.001 0.000 0.340 226 A C 0.550 178.162 177.584 0.047 0.000 1.396 226 A CA -0.684 51.372 52.037 0.033 0.000 0.887 226 A CB 0.260 19.276 19.000 0.026 0.000 1.145 226 A HN 0.346 nan 8.150 nan 0.000 0.497 227 L N 1.637 122.897 121.223 0.061 0.000 2.640 227 L HA -0.154 4.187 4.340 0.001 0.000 0.300 227 L C 1.585 178.520 176.870 0.109 0.000 1.259 227 L CA 0.095 54.983 54.840 0.080 0.000 0.879 227 L CB -0.134 41.968 42.059 0.071 0.000 1.125 227 L HN 0.807 nan 8.230 nan 0.000 0.507 228 F N 2.814 122.742 119.950 -0.036 0.000 2.065 228 F HA -0.178 4.350 4.527 0.001 0.000 0.298 228 F C 2.127 177.959 175.800 0.054 0.000 1.112 228 F CA 2.032 60.006 58.000 -0.044 0.000 1.212 228 F CB -0.502 38.462 39.000 -0.060 0.000 0.975 228 F HN 0.605 nan 8.300 nan 0.000 0.476 229 G N -0.586 108.226 108.800 0.021 0.000 2.485 229 G HA2 -0.265 3.695 3.960 0.001 0.000 0.221 229 G HA3 -0.265 3.695 3.960 0.001 0.000 0.221 229 G C 1.498 176.417 174.900 0.032 0.000 1.115 229 G CA 1.032 46.076 45.100 -0.094 0.000 0.751 229 G HN 0.519 nan 8.290 nan 0.000 0.567 230 E N -0.052 120.175 120.200 0.045 0.000 2.112 230 E HA 0.006 4.357 4.350 0.001 0.000 0.190 230 E C 2.702 179.348 176.600 0.078 0.000 0.979 230 E CA 0.144 56.587 56.400 0.071 0.000 0.814 230 E CB -0.059 29.725 29.700 0.140 0.000 0.762 230 E HN 0.300 nan 8.360 nan 0.000 0.460 231 R N 0.539 121.084 120.500 0.075 0.000 2.189 231 R HA -0.026 4.314 4.340 0.001 0.000 0.223 231 R C 2.338 178.853 176.300 0.360 0.000 1.092 231 R CA 0.563 56.761 56.100 0.163 0.000 0.989 231 R CB -0.173 30.150 30.300 0.039 0.000 0.876 231 R HN 0.228 nan 8.270 nan 0.000 0.457 232 L N 0.158 121.519 121.223 0.230 0.000 2.072 232 L HA -0.130 4.210 4.340 0.001 0.000 0.205 232 L C 2.328 179.393 176.870 0.326 0.000 1.079 232 L CA 0.920 55.960 54.840 0.334 0.000 0.752 232 L CB -0.265 41.929 42.059 0.226 0.000 0.906 232 L HN -0.017 nan 8.230 nan 0.000 0.436 233 V N -0.079 119.896 119.914 0.103 0.000 2.427 233 V HA -0.245 3.876 4.120 0.001 0.000 0.248 233 V C 2.641 178.826 176.094 0.150 0.000 1.051 233 V CA 1.698 63.935 62.300 -0.106 0.000 1.048 233 V CB -0.652 30.866 31.823 -0.508 0.000 0.666 233 V HN 0.471 nan 8.190 nan 0.000 0.456 234 A N -0.649 122.279 122.820 0.179 0.000 1.968 234 A HA -0.157 4.163 4.320 0.001 0.000 0.217 234 A C 2.063 179.973 177.584 0.543 0.000 1.169 234 A CA 1.535 53.763 52.037 0.319 0.000 0.638 234 A CB -0.539 18.492 19.000 0.053 0.000 0.812 234 A HN 0.517 nan 8.150 nan 0.000 0.446 235 F N 1.224 121.353 119.950 0.297 0.000 2.128 235 F HA 0.079 4.606 4.527 0.000 0.000 0.295 235 F C 2.417 178.374 175.800 0.262 0.000 1.100 235 F CA 0.821 58.973 58.000 0.254 0.000 1.260 235 F CB -0.848 38.188 39.000 0.060 0.000 1.009 235 F HN 0.221 nan 8.300 nan 0.000 0.476 236 A N -0.438 122.372 122.820 -0.017 0.000 1.978 236 A HA -0.163 4.157 4.320 0.001 0.000 0.220 236 A C 2.349 179.948 177.584 0.024 0.000 1.170 236 A CA 1.958 53.919 52.037 -0.127 0.000 0.636 236 A CB -1.253 17.793 19.000 0.076 0.000 0.810 236 A HN 0.434 nan 8.150 nan 0.000 0.448 237 S N -0.547 115.271 115.700 0.197 0.000 2.447 237 S HA 0.022 4.493 4.470 0.001 0.000 0.233 237 S C 1.588 176.335 174.600 0.245 0.000 1.006 237 S CA 1.015 59.328 58.200 0.188 0.000 0.957 237 S CB -0.343 63.025 63.200 0.279 0.000 0.773 237 S HN 0.586 nan 8.310 nan 0.000 0.507 238 I N 0.754 121.524 120.570 0.332 0.000 2.716 238 I HA -0.010 4.160 4.170 0.001 0.000 0.259 238 I C 2.236 178.543 176.117 0.317 0.000 1.172 238 I CA 0.860 62.385 61.300 0.376 0.000 1.478 238 I CB -0.057 38.218 38.000 0.457 0.000 1.104 238 I HN 0.213 nan 8.210 nan 0.000 0.439 239 E N 0.510 120.811 120.200 0.169 0.000 2.201 239 E HA 0.054 4.404 4.350 0.001 0.000 0.193 239 E C 2.102 178.831 176.600 0.214 0.000 0.957 239 E CA 0.887 57.409 56.400 0.204 0.000 0.858 239 E CB 0.136 29.866 29.700 0.051 0.000 0.816 239 E HN 0.438 nan 8.360 nan 0.000 0.475 240 G N 0.408 109.267 108.800 0.098 0.000 2.796 240 G HA2 0.067 4.027 3.960 0.001 0.000 0.210 240 G HA3 0.067 4.027 3.960 0.001 0.000 0.210 240 G C 1.465 176.372 174.900 0.011 0.000 1.146 240 G CA 0.170 45.307 45.100 0.061 0.000 0.779 240 G HN 0.078 nan 8.290 nan 0.000 0.535 241 V N -0.960 118.940 119.914 -0.024 0.000 3.137 241 V HA 0.303 4.423 4.120 0.001 0.000 0.236 241 V C 1.565 177.501 176.094 -0.264 0.000 1.260 241 V CA -0.088 62.102 62.300 -0.184 0.000 1.244 241 V CB -0.287 31.355 31.823 -0.301 0.000 1.016 241 V HN 0.217 nan 8.190 nan 0.000 0.477 242 F N -0.169 119.649 119.950 -0.220 0.000 2.788 242 F HA 0.069 4.596 4.527 0.000 0.000 0.300 242 F C 1.117 176.601 175.800 -0.526 0.000 1.229 242 F CA 1.233 58.993 58.000 -0.400 0.000 1.446 242 F CB 0.129 38.910 39.000 -0.365 0.000 1.118 242 F HN 0.172 nan 8.300 nan 0.000 0.579 243 F N -2.287 117.535 119.950 -0.214 0.000 3.169 243 F HA -0.013 4.515 4.527 0.001 0.000 0.342 243 F C 1.728 177.272 175.800 -0.426 0.000 1.268 243 F CA -0.038 57.710 58.000 -0.421 0.000 0.940 243 F CB -0.743 37.983 39.000 -0.458 0.000 1.561 243 F HN -0.165 nan 8.300 nan 0.000 0.495 244 S N -0.942 114.780 115.700 0.036 0.000 2.423 244 S HA -0.058 4.413 4.470 0.001 0.000 0.231 244 S C 2.343 177.150 174.600 0.345 0.000 1.014 244 S CA 1.270 59.615 58.200 0.242 0.000 0.965 244 S CB -0.812 62.411 63.200 0.038 0.000 0.785 244 S HN 0.364 nan 8.310 nan 0.000 0.495 245 G N 1.327 110.276 108.800 0.248 0.000 2.422 245 G HA2 -0.115 3.846 3.960 0.001 0.000 0.218 245 G HA3 -0.115 3.846 3.960 0.001 0.000 0.218 245 G C 1.547 176.730 174.900 0.471 0.000 1.146 245 G CA 0.972 46.352 45.100 0.466 0.000 0.769 245 G HN 0.591 nan 8.290 nan 0.000 0.547 246 S N 0.172 116.133 115.700 0.436 0.000 2.395 246 S HA 0.111 4.581 4.470 0.001 0.000 0.225 246 S C 1.928 176.911 174.600 0.638 0.000 1.027 246 S CA 0.256 58.779 58.200 0.539 0.000 0.965 246 S CB -0.339 63.141 63.200 0.466 0.000 0.812 246 S HN 0.438 nan 8.310 nan 0.000 0.482 247 F N 2.132 122.479 119.950 0.660 0.000 2.046 247 F HA -0.229 4.299 4.527 0.001 0.000 0.297 247 F C 2.838 179.013 175.800 0.624 0.000 1.123 247 F CA 0.803 59.164 58.000 0.602 0.000 1.199 247 F CB -0.491 38.822 39.000 0.521 0.000 0.972 247 F HN 0.221 nan 8.300 nan 0.000 0.474 248 A N 0.229 123.484 122.820 0.726 0.000 1.883 248 A HA -0.264 4.057 4.320 0.001 0.000 0.217 248 A C 2.270 180.094 177.584 0.399 0.000 1.186 248 A CA 2.187 54.546 52.037 0.537 0.000 0.624 248 A CB -1.316 17.945 19.000 0.435 0.000 0.822 248 A HN 0.445 nan 8.150 nan 0.000 0.444 249 S N 0.004 115.916 115.700 0.353 0.000 2.402 249 S HA -0.166 4.305 4.470 0.001 0.000 0.233 249 S C 1.746 176.534 174.600 0.313 0.000 1.030 249 S CA 1.739 60.090 58.200 0.253 0.000 1.003 249 S CB -0.710 62.741 63.200 0.418 0.000 0.813 249 S HN 0.509 nan 8.310 nan 0.000 0.477 250 I N -0.892 119.916 120.570 0.397 0.000 3.030 250 I HA 0.126 4.297 4.170 0.001 0.000 0.270 250 I C 1.618 177.795 176.117 0.100 0.000 1.211 250 I CA 0.506 61.972 61.300 0.276 0.000 1.479 250 I CB -0.258 37.924 38.000 0.303 0.000 1.105 250 I HN 0.208 nan 8.210 nan 0.000 0.447 251 F N 0.363 120.327 119.950 0.024 0.000 2.407 251 F HA -0.148 4.380 4.527 0.000 0.000 0.299 251 F C 2.205 177.714 175.800 -0.484 0.000 1.097 251 F CA 1.073 58.986 58.000 -0.144 0.000 1.422 251 F CB -0.255 38.734 39.000 -0.019 0.000 1.067 251 F HN 0.259 nan 8.300 nan 0.000 0.539 252 W N 0.290 121.253 121.300 -0.562 0.000 2.402 252 W HA -0.147 4.513 4.660 0.000 0.000 0.286 252 W C 1.313 177.593 176.519 -0.399 0.000 1.221 252 W CA 1.133 58.027 57.345 -0.751 0.000 1.257 252 W CB -0.308 28.812 29.460 -0.566 0.000 1.120 252 W HN 0.018 nan 8.180 nan 0.000 0.551 253 L N 0.914 121.963 121.223 -0.289 0.000 2.291 253 L HA -0.161 4.180 4.340 0.001 0.000 0.214 253 L C 2.583 179.265 176.870 -0.313 0.000 1.120 253 L CA 1.030 55.694 54.840 -0.293 0.000 0.799 253 L CB -0.566 41.445 42.059 -0.080 0.000 0.925 253 L HN -0.100 nan 8.230 nan 0.000 0.446 254 K N 0.594 120.809 120.400 -0.310 0.000 2.031 254 K HA -0.215 4.106 4.320 0.001 0.000 0.205 254 K C 2.186 178.614 176.600 -0.286 0.000 1.049 254 K CA 1.176 57.307 56.287 -0.259 0.000 0.939 254 K CB 0.083 32.439 32.500 -0.239 0.000 0.717 254 K HN 0.049 nan 8.250 nan 0.000 0.438 255 K N 0.936 121.095 120.400 -0.401 0.000 2.015 255 K HA -0.183 4.138 4.320 0.001 0.000 0.216 255 K C 1.092 177.456 176.600 -0.394 0.000 1.052 255 K CA 1.719 57.762 56.287 -0.407 0.000 0.937 255 K CB -0.057 32.068 32.500 -0.624 0.000 0.719 255 K HN 0.104 nan 8.250 nan 0.000 0.446 256 R N 0.732 120.916 120.500 -0.527 0.000 2.849 256 R HA 0.071 4.411 4.340 0.001 0.000 0.238 256 R C 0.148 176.294 176.300 -0.257 0.000 1.403 256 R CA 0.319 56.186 56.100 -0.389 0.000 1.303 256 R CB -0.443 29.584 30.300 -0.456 0.000 1.191 256 R HN 0.425 nan 8.270 nan 0.000 0.533 257 G N 1.976 110.643 108.800 -0.221 0.000 2.121 257 G HA2 -0.276 3.684 3.960 0.001 0.000 0.237 257 G HA3 -0.276 3.684 3.960 0.001 0.000 0.237 257 G C -0.145 174.679 174.900 -0.126 0.000 0.628 257 G CA 0.709 45.716 45.100 -0.156 0.000 1.062 257 G HN 0.339 nan 8.290 nan 0.000 0.350 258 M N 1.488 121.016 119.600 -0.120 0.000 0.000 258 M HA 0.513 4.994 4.480 0.001 0.000 0.000 258 M C 0.431 176.700 176.300 -0.051 0.000 0.000 258 M CA -1.238 54.019 55.300 -0.072 0.000 0.000 258 M CB 1.269 33.822 32.600 -0.077 0.000 0.000 258 M HN 0.167 nan 8.290 nan 0.000 0.000 259 M N 1.402 120.993 119.600 -0.014 0.000 2.351 259 M HA -0.146 4.334 4.480 0.001 0.000 0.181 259 M C -1.853 174.445 176.300 -0.004 0.000 0.852 259 M CA 0.393 55.695 55.300 0.003 0.000 0.520 259 M CB -2.039 30.580 32.600 0.032 0.000 1.076 259 M HN 0.389 nan 8.290 nan 0.000 0.881 260 P HA -0.127 nan 4.420 nan 0.000 0.217 260 P C 1.588 178.888 177.300 0.000 0.000 1.150 260 P CA 2.182 65.261 63.100 -0.035 0.000 0.832 260 P CB 0.031 31.697 31.700 -0.057 0.000 0.787 261 G N 0.831 109.653 108.800 0.038 0.000 2.433 261 G HA2 -0.237 3.723 3.960 0.001 0.000 0.216 261 G HA3 -0.237 3.723 3.960 0.001 0.000 0.216 261 G C 1.565 176.510 174.900 0.075 0.000 1.186 261 G CA 0.825 45.972 45.100 0.078 0.000 0.779 261 G HN 0.240 nan 8.290 nan 0.000 0.543 262 L N 1.666 122.947 121.223 0.096 0.000 1.956 262 L HA -0.133 4.207 4.340 0.001 0.000 0.216 262 L C 3.173 180.015 176.870 -0.047 0.000 1.073 262 L CA 3.370 58.245 54.840 0.059 0.000 0.762 262 L CB -1.490 40.664 42.059 0.157 0.000 0.889 262 L HN 0.406 nan 8.230 nan 0.000 0.433 263 T N -2.430 112.087 114.554 -0.061 0.000 2.680 263 T HA -0.343 4.007 4.350 0.001 0.000 0.268 263 T C 1.865 176.446 174.700 -0.198 0.000 1.033 263 T CA 1.985 63.976 62.100 -0.182 0.000 1.152 263 T CB -1.261 67.497 68.868 -0.184 0.000 0.859 263 T HN 0.359 nan 8.240 nan 0.000 0.452 264 F N 3.192 122.987 119.950 -0.259 0.000 2.102 264 F HA -0.039 4.488 4.527 0.001 0.000 0.298 264 F C 2.801 178.380 175.800 -0.367 0.000 1.105 264 F CA 1.497 59.325 58.000 -0.287 0.000 1.239 264 F CB -0.911 37.953 39.000 -0.226 0.000 0.991 264 F HN 0.413 nan 8.300 nan 0.000 0.474 265 S N 0.029 115.460 115.700 -0.449 0.000 2.356 265 S HA -0.284 4.186 4.470 0.001 0.000 0.223 265 S C 1.937 176.178 174.600 -0.598 0.000 1.032 265 S CA 1.390 59.208 58.200 -0.636 0.000 1.005 265 S CB -1.346 61.619 63.200 -0.392 0.000 0.867 265 S HN 0.544 nan 8.310 nan 0.000 0.449 266 N N 1.606 120.063 118.700 -0.404 0.000 2.430 266 N HA -0.132 4.608 4.740 0.001 0.000 0.186 266 N C 1.625 176.923 175.510 -0.353 0.000 1.032 266 N CA 1.390 54.258 53.050 -0.304 0.000 0.893 266 N CB -0.239 38.148 38.487 -0.165 0.000 0.957 266 N HN 0.705 nan 8.380 nan 0.000 0.442 267 E N -0.604 119.315 120.200 -0.469 0.000 2.075 267 E HA 0.033 4.384 4.350 0.001 0.000 0.190 267 E C 1.790 178.151 176.600 -0.397 0.000 0.969 267 E CA 0.353 56.542 56.400 -0.353 0.000 0.815 267 E CB 0.049 29.542 29.700 -0.345 0.000 0.776 267 E HN 0.359 nan 8.360 nan 0.000 0.457 268 L N 0.994 121.796 121.223 -0.703 0.000 2.046 268 L HA -0.187 4.153 4.340 0.001 0.000 0.208 268 L C 2.408 178.987 176.870 -0.485 0.000 1.077 268 L CA 0.906 55.250 54.840 -0.826 0.000 0.747 268 L CB -0.316 40.713 42.059 -1.716 0.000 0.896 268 L HN 0.197 nan 8.230 nan 0.000 0.432 269 I N -1.047 119.234 120.570 -0.481 0.000 2.142 269 I HA -0.380 3.790 4.170 0.001 0.000 0.240 269 I C 2.870 178.732 176.117 -0.425 0.000 1.078 269 I CA 1.265 62.327 61.300 -0.397 0.000 1.343 269 I CB -0.465 37.233 38.000 -0.503 0.000 1.046 269 I HN 0.427 nan 8.210 nan 0.000 0.405 270 C N 1.430 120.359 119.300 -0.619 0.000 2.393 270 C HA -0.245 4.216 4.460 0.001 0.000 0.276 270 C C 3.129 177.922 174.990 -0.329 0.000 1.215 270 C CA 1.703 60.253 59.018 -0.780 0.000 1.743 270 C CB -1.072 26.325 27.740 -0.571 0.000 2.044 270 C HN 0.474 nan 8.230 nan 0.000 0.464 271 R N 0.414 120.788 120.500 -0.210 0.000 2.133 271 R HA -0.208 4.132 4.340 0.001 0.000 0.245 271 R C 1.739 177.978 176.300 -0.101 0.000 1.137 271 R CA 2.854 58.883 56.100 -0.118 0.000 0.947 271 R CB -0.705 29.528 30.300 -0.113 0.000 0.865 271 R HN 0.573 nan 8.270 nan 0.000 0.437 272 D N 0.329 120.674 120.400 -0.092 0.000 2.088 272 D HA -0.165 4.475 4.640 0.001 0.000 0.191 272 D C 1.844 177.926 176.300 -0.364 0.000 0.992 272 D CA 1.434 55.350 54.000 -0.139 0.000 0.831 272 D CB -0.381 40.514 40.800 0.157 0.000 0.973 272 D HN 0.291 nan 8.370 nan 0.000 0.447 273 E N 0.095 120.205 120.200 -0.150 0.000 2.333 273 E HA -0.105 4.245 4.350 0.001 0.000 0.200 273 E C 2.003 178.641 176.600 0.063 0.000 1.010 273 E CA 0.888 57.313 56.400 0.042 0.000 0.841 273 E CB -0.368 29.491 29.700 0.265 0.000 0.757 273 E HN 0.390 nan 8.360 nan 0.000 0.508 274 G N 0.765 109.559 108.800 -0.009 0.000 2.408 274 G HA2 -0.154 3.806 3.960 0.001 0.000 0.213 274 G HA3 -0.154 3.806 3.960 0.001 0.000 0.213 274 G C 1.566 176.505 174.900 0.065 0.000 1.177 274 G CA 0.041 45.157 45.100 0.028 0.000 0.802 274 G HN 0.174 nan 8.290 nan 0.000 0.533 275 L N 0.711 121.964 121.223 0.049 0.000 2.043 275 L HA -0.127 4.213 4.340 0.001 0.000 0.212 275 L C 2.630 179.730 176.870 0.384 0.000 1.075 275 L CA 1.982 56.922 54.840 0.167 0.000 0.752 275 L CB -0.900 41.229 42.059 0.116 0.000 0.891 275 L HN 0.433 nan 8.230 nan 0.000 0.432 276 H N -2.404 116.846 119.070 0.300 0.000 2.293 276 H HA -0.137 4.419 4.556 0.001 0.000 0.300 276 H C 2.009 177.424 175.328 0.144 0.000 1.082 276 H CA 1.343 57.602 56.048 0.351 0.000 1.308 276 H CB -0.138 29.810 29.762 0.311 0.000 1.375 276 H HN 0.327 nan 8.280 nan 0.000 0.495 277 T N 0.894 115.542 114.554 0.156 0.000 2.622 277 T HA -0.173 4.177 4.350 0.001 0.000 0.266 277 T C 1.482 176.153 174.700 -0.048 0.000 1.047 277 T CA 1.581 63.661 62.100 -0.033 0.000 1.159 277 T CB -0.438 68.400 68.868 -0.050 0.000 0.863 277 T HN 0.394 nan 8.240 nan 0.000 0.422 278 D N 0.673 121.072 120.400 -0.002 0.000 2.157 278 D HA -0.148 4.492 4.640 0.001 0.000 0.191 278 D C 1.775 178.067 176.300 -0.014 0.000 1.004 278 D CA 1.075 55.059 54.000 -0.027 0.000 0.854 278 D CB -0.551 40.271 40.800 0.037 0.000 0.936 278 D HN 0.320 nan 8.370 nan 0.000 0.446 279 F N 1.753 121.619 119.950 -0.140 0.000 2.120 279 F HA -0.220 4.307 4.527 0.000 0.000 0.300 279 F C 2.346 178.040 175.800 -0.177 0.000 1.095 279 F CA 1.484 59.300 58.000 -0.306 0.000 1.249 279 F CB -0.451 38.077 39.000 -0.787 0.000 0.995 279 F HN -0.046 nan 8.300 nan 0.000 0.480 280 A N -0.412 122.361 122.820 -0.079 0.000 1.865 280 A HA -0.263 4.058 4.320 0.001 0.000 0.217 280 A C 2.440 180.039 177.584 0.026 0.000 1.191 280 A CA 2.001 54.034 52.037 -0.007 0.000 0.623 280 A CB -1.668 17.367 19.000 0.058 0.000 0.826 280 A HN 0.566 nan 8.150 nan 0.000 0.444 281 C N -0.957 118.262 119.300 -0.135 0.000 2.388 281 C HA -0.154 4.307 4.460 0.001 0.000 0.277 281 C C 2.528 177.537 174.990 0.031 0.000 1.210 281 C CA 1.066 59.982 59.018 -0.169 0.000 1.743 281 C CB -1.653 25.856 27.740 -0.385 0.000 2.047 281 C HN 0.683 nan 8.230 nan 0.000 0.458 282 L N 0.207 121.390 121.223 -0.067 0.000 2.021 282 L HA -0.234 4.107 4.340 0.001 0.000 0.215 282 L C 2.501 179.404 176.870 0.054 0.000 1.074 282 L CA 1.812 56.641 54.840 -0.018 0.000 0.760 282 L CB -0.401 41.586 42.059 -0.120 0.000 0.889 282 L HN 0.456 nan 8.230 nan 0.000 0.433 283 L N -1.819 119.317 121.223 -0.144 0.000 2.156 283 L HA -0.243 4.097 4.340 0.001 0.000 0.208 283 L C 2.407 179.424 176.870 0.245 0.000 1.095 283 L CA 0.946 55.770 54.840 -0.026 0.000 0.770 283 L CB -0.435 41.523 42.059 -0.169 0.000 0.914 283 L HN 0.235 nan 8.230 nan 0.000 0.439 284 F N 0.968 121.006 119.950 0.148 0.000 2.095 284 F HA -0.306 4.221 4.527 0.001 0.000 0.298 284 F C 2.510 178.421 175.800 0.185 0.000 1.104 284 F CA 1.512 59.637 58.000 0.208 0.000 1.232 284 F CB -0.202 39.004 39.000 0.343 0.000 0.987 284 F HN 0.036 nan 8.300 nan 0.000 0.475 285 A N -0.701 122.360 122.820 0.401 0.000 1.948 285 A HA -0.304 4.016 4.320 0.001 0.000 0.220 285 A C 1.755 179.391 177.584 0.087 0.000 1.177 285 A CA 2.298 54.470 52.037 0.226 0.000 0.636 285 A CB -1.317 17.773 19.000 0.151 0.000 0.815 285 A HN 0.628 nan 8.150 nan 0.000 0.449 286 H N -1.678 117.453 119.070 0.102 0.000 2.529 286 H HA 0.202 4.758 4.556 0.000 0.000 0.277 286 H C 0.077 175.444 175.328 0.065 0.000 0.999 286 H CA 0.077 56.185 56.048 0.099 0.000 1.256 286 H CB -0.154 29.689 29.762 0.135 0.000 1.402 286 H HN 0.312 nan 8.280 nan 0.000 0.566 287 L N 1.848 123.139 121.223 0.114 0.000 2.485 287 L HA -0.036 4.305 4.340 0.001 0.000 0.275 287 L C 1.708 178.569 176.870 -0.015 0.000 1.207 287 L CA 0.615 55.465 54.840 0.016 0.000 0.855 287 L CB 0.717 42.681 42.059 -0.160 0.000 1.114 287 L HN 0.288 nan 8.230 nan 0.000 0.485 288 K N 1.809 122.206 120.400 -0.004 0.000 2.214 288 K HA 0.089 4.410 4.320 0.001 0.000 0.201 288 K C -0.094 176.493 176.600 -0.023 0.000 1.049 288 K CA 0.369 56.653 56.287 -0.005 0.000 0.978 288 K CB 0.277 32.784 32.500 0.012 0.000 0.842 288 K HN 0.504 nan 8.250 nan 0.000 0.474 289 N N 2.834 121.515 118.700 -0.031 0.000 2.645 289 N HA 0.132 4.872 4.740 0.001 0.000 0.233 289 N C -1.163 174.299 175.510 -0.081 0.000 1.058 289 N CA -0.039 52.990 53.050 -0.034 0.000 0.942 289 N CB 1.383 39.861 38.487 -0.015 0.000 1.210 289 N HN 0.215 nan 8.380 nan 0.000 0.512 290 K N 1.427 121.764 120.400 -0.105 0.000 2.126 290 K HA 0.404 4.724 4.320 0.001 0.000 0.257 290 K C -2.056 174.513 176.600 -0.052 0.000 1.007 290 K CA -1.286 54.881 56.287 -0.201 0.000 0.928 290 K CB 0.378 32.786 32.500 -0.153 0.000 1.013 290 K HN 0.168 nan 8.250 nan 0.000 0.473 291 P HA -0.030 nan 4.420 nan 0.000 0.273 291 P C -0.897 176.450 177.300 0.079 0.000 1.250 291 P CA -0.335 62.801 63.100 0.059 0.000 0.793 291 P CB 0.359 32.114 31.700 0.091 0.000 1.011 292 D N 1.047 121.483 120.400 0.061 0.000 2.401 292 D HA 0.042 4.682 4.640 0.001 0.000 0.254 292 D C -1.540 174.785 176.300 0.042 0.000 1.192 292 D CA -1.749 52.282 54.000 0.052 0.000 0.885 292 D CB 0.175 41.004 40.800 0.048 0.000 1.147 292 D HN 0.086 nan 8.370 nan 0.000 0.478 293 P HA -0.261 nan 4.420 nan 0.000 0.219 293 P C 0.868 178.160 177.300 -0.013 0.000 1.151 293 P CA 2.009 65.120 63.100 0.017 0.000 0.850 293 P CB 0.146 31.864 31.700 0.030 0.000 0.784 294 A N -1.257 121.566 122.820 0.004 0.000 1.902 294 A HA -0.208 4.112 4.320 0.001 0.000 0.217 294 A C 1.983 179.550 177.584 -0.027 0.000 1.181 294 A CA 1.757 53.793 52.037 -0.002 0.000 0.623 294 A CB -1.457 17.560 19.000 0.028 0.000 0.818 294 A HN 0.093 nan 8.150 nan 0.000 0.443 295 I N -0.445 120.119 120.570 -0.009 0.000 2.163 295 I HA -0.168 4.002 4.170 0.001 0.000 0.240 295 I C 2.427 178.417 176.117 -0.211 0.000 1.081 295 I CA 1.018 62.289 61.300 -0.048 0.000 1.353 295 I CB -0.843 37.188 38.000 0.053 0.000 1.054 295 I HN 0.110 nan 8.210 nan 0.000 0.407 296 V N 0.627 120.434 119.914 -0.178 0.000 2.277 296 V HA -0.380 3.740 4.120 0.001 0.000 0.253 296 V C 2.558 178.497 176.094 -0.259 0.000 1.067 296 V CA 2.439 64.568 62.300 -0.285 0.000 1.047 296 V CB -0.731 30.927 31.823 -0.276 0.000 0.649 296 V HN 0.559 nan 8.190 nan 0.000 0.447 297 E N -0.197 119.887 120.200 -0.193 0.000 2.107 297 E HA -0.256 4.094 4.350 0.001 0.000 0.191 297 E C 2.193 178.630 176.600 -0.271 0.000 0.982 297 E CA 1.211 57.484 56.400 -0.211 0.000 0.809 297 E CB 0.023 29.613 29.700 -0.184 0.000 0.756 297 E HN 0.463 nan 8.360 nan 0.000 0.459 298 K N 0.863 121.120 120.400 -0.239 0.000 2.103 298 K HA -0.038 4.282 4.320 0.001 0.000 0.204 298 K C 1.843 178.270 176.600 -0.288 0.000 1.052 298 K CA 0.950 57.117 56.287 -0.200 0.000 0.945 298 K CB -0.201 32.273 32.500 -0.043 0.000 0.722 298 K HN 0.170 nan 8.250 nan 0.000 0.443 299 I N -0.384 119.840 120.570 -0.576 0.000 2.202 299 I HA -0.241 3.929 4.170 0.001 0.000 0.242 299 I C 2.032 178.085 176.117 -0.106 0.000 1.091 299 I CA 0.791 61.666 61.300 -0.708 0.000 1.368 299 I CB -0.281 37.187 38.000 -0.887 0.000 1.058 299 I HN -0.091 nan 8.210 nan 0.000 0.410 300 V N 0.472 120.298 119.914 -0.147 0.000 2.255 300 V HA -0.332 3.789 4.120 0.001 0.000 0.247 300 V C 2.564 178.580 176.094 -0.129 0.000 1.051 300 V CA 2.603 64.846 62.300 -0.095 0.000 1.018 300 V CB -0.802 30.973 31.823 -0.081 0.000 0.641 300 V HN 0.460 nan 8.190 nan 0.000 0.445 301 T N -0.398 114.075 114.554 -0.135 0.000 2.665 301 T HA -0.238 4.112 4.350 0.001 0.000 0.268 301 T C 1.757 176.419 174.700 -0.064 0.000 1.035 301 T CA 1.951 63.985 62.100 -0.110 0.000 1.151 301 T CB -0.286 68.407 68.868 -0.292 0.000 0.862 301 T HN 0.640 nan 8.240 nan 0.000 0.438 302 E N 0.728 120.929 120.200 0.002 0.000 2.204 302 E HA -0.039 4.311 4.350 0.001 0.000 0.195 302 E C 2.477 178.972 176.600 -0.174 0.000 0.990 302 E CA 0.794 57.245 56.400 0.084 0.000 0.821 302 E CB -0.171 29.783 29.700 0.424 0.000 0.750 302 E HN 0.494 nan 8.360 nan 0.000 0.477 303 A N 1.272 123.834 122.820 -0.430 0.000 1.835 303 A HA -0.159 4.161 4.320 0.001 0.000 0.215 303 A C 2.567 179.611 177.584 -0.900 0.000 1.199 303 A CA 1.384 52.791 52.037 -1.050 0.000 0.615 303 A CB -0.949 17.440 19.000 -1.018 0.000 0.838 303 A HN 0.109 nan 8.150 nan 0.000 0.444 304 V N 0.478 120.057 119.914 -0.559 0.000 2.277 304 V HA -0.392 3.728 4.120 0.001 0.000 0.253 304 V C 2.409 178.316 176.094 -0.311 0.000 1.067 304 V CA 2.663 64.713 62.300 -0.417 0.000 1.047 304 V CB -1.213 30.462 31.823 -0.247 0.000 0.649 304 V HN 0.682 nan 8.190 nan 0.000 0.447 305 E N -0.245 119.839 120.200 -0.193 0.000 2.110 305 E HA -0.170 4.181 4.350 0.001 0.000 0.193 305 E C 2.100 178.626 176.600 -0.123 0.000 0.988 305 E CA 1.537 57.880 56.400 -0.095 0.000 0.804 305 E CB -0.211 29.482 29.700 -0.013 0.000 0.745 305 E HN 0.633 nan 8.360 nan 0.000 0.458 306 I N 0.646 121.095 120.570 -0.202 0.000 2.353 306 I HA -0.176 3.995 4.170 0.001 0.000 0.248 306 I C 2.496 178.541 176.117 -0.120 0.000 1.119 306 I CA 0.836 62.071 61.300 -0.108 0.000 1.417 306 I CB -0.167 37.836 38.000 0.006 0.000 1.078 306 I HN 0.045 nan 8.210 nan 0.000 0.421 307 E N 1.638 121.606 120.200 -0.387 0.000 2.051 307 E HA -0.242 4.108 4.350 0.001 0.000 0.192 307 E C 2.172 178.648 176.600 -0.205 0.000 0.991 307 E CA 1.620 57.763 56.400 -0.428 0.000 0.799 307 E CB -0.101 29.231 29.700 -0.614 0.000 0.748 307 E HN 0.455 nan 8.360 nan 0.000 0.449 308 Q N -0.200 119.526 119.800 -0.122 0.000 2.084 308 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 308 Q C 2.322 178.345 176.000 0.038 0.000 0.978 308 Q CA 1.387 57.199 55.803 0.016 0.000 0.844 308 Q CB -0.250 28.487 28.738 -0.001 0.000 0.898 308 Q HN 0.163 nan 8.270 nan 0.000 0.426 309 R N -0.297 120.191 120.500 -0.020 0.000 2.285 309 R HA -0.139 4.201 4.340 0.001 0.000 0.213 309 R C 1.476 177.726 176.300 -0.083 0.000 1.068 309 R CA 0.652 56.736 56.100 -0.027 0.000 1.004 309 R CB 0.022 30.296 30.300 -0.044 0.000 0.873 309 R HN 0.277 nan 8.270 nan 0.000 0.467 310 Y N -0.855 119.245 120.300 -0.333 0.000 2.242 310 Y HA -0.149 4.401 4.550 0.001 0.000 0.291 310 Y C 1.106 176.726 175.900 -0.468 0.000 1.137 310 Y CA 1.736 59.499 58.100 -0.561 0.000 1.181 310 Y CB 0.121 37.970 38.460 -1.018 0.000 0.989 310 Y HN 0.028 nan 8.280 nan 0.000 0.527 311 F N -1.707 118.344 119.950 0.168 0.000 2.727 311 F HA 0.143 4.670 4.527 0.000 0.000 0.302 311 F C 0.963 176.841 175.800 0.131 0.000 1.097 311 F CA 0.134 58.238 58.000 0.174 0.000 1.330 311 F CB 0.224 39.343 39.000 0.198 0.000 1.084 311 F HN -0.108 nan 8.300 nan 0.000 0.578 312 L N -0.553 120.795 121.223 0.209 0.000 2.857 312 L HA 0.231 4.571 4.340 0.001 0.000 0.249 312 L C 0.681 177.608 176.870 0.095 0.000 1.172 312 L CA 0.128 55.056 54.840 0.146 0.000 0.980 312 L CB 0.155 42.279 42.059 0.107 0.000 1.299 312 L HN 0.054 nan 8.230 nan 0.000 0.535 313 D N -0.230 120.218 120.400 0.080 0.000 2.971 313 D HA 0.113 4.753 4.640 0.001 0.000 0.221 313 D C 1.722 178.056 176.300 0.057 0.000 1.406 313 D CA 0.943 54.966 54.000 0.039 0.000 1.328 313 D CB 0.219 41.004 40.800 -0.026 0.000 1.369 313 D HN -0.043 nan 8.370 nan 0.000 0.364 314 A N 0.702 123.544 122.820 0.037 0.000 1.843 314 A HA 0.339 4.660 4.320 0.001 0.000 0.213 314 A C 0.831 178.535 177.584 0.200 0.000 1.239 314 A CA 0.414 52.503 52.037 0.086 0.000 0.606 314 A CB -0.426 18.599 19.000 0.042 0.000 0.903 314 A HN 0.256 nan 8.150 nan 0.000 0.455 315 L N 1.304 122.698 121.223 0.284 0.000 2.277 315 L HA 0.338 4.679 4.340 0.001 0.000 0.284 315 L C -2.768 174.470 176.870 0.614 0.000 1.028 315 L CA -1.934 53.154 54.840 0.413 0.000 0.835 315 L CB 1.696 43.936 42.059 0.302 0.000 1.215 315 L HN 0.124 nan 8.230 nan 0.000 0.425 316 P HA 0.046 nan 4.420 nan 0.000 0.282 316 P C 1.046 178.578 177.300 0.386 0.000 1.274 316 P CA -0.430 62.900 63.100 0.384 0.000 0.770 316 P CB 1.196 33.041 31.700 0.243 0.000 0.867 317 V N 1.774 121.828 119.914 0.233 0.000 2.867 317 V HA -0.233 3.887 4.120 0.001 0.000 0.260 317 V C 2.019 177.997 176.094 -0.195 0.000 1.099 317 V CA 1.879 64.132 62.300 -0.077 0.000 1.122 317 V CB -2.017 29.685 31.823 -0.201 0.000 0.708 317 V HN 0.479 nan 8.190 nan 0.000 0.490 318 A N 0.926 123.719 122.820 -0.045 0.000 1.908 318 A HA -0.134 4.186 4.320 0.001 0.000 0.218 318 A C 2.208 179.756 177.584 -0.061 0.000 1.181 318 A CA 2.112 54.115 52.037 -0.057 0.000 0.627 318 A CB -0.720 18.284 19.000 0.006 0.000 0.818 318 A HN 0.548 nan 8.150 nan 0.000 0.445 319 L N -1.227 120.003 121.223 0.012 0.000 2.283 319 L HA -0.172 4.168 4.340 0.001 0.000 0.217 319 L C 1.773 178.614 176.870 -0.050 0.000 1.104 319 L CA 1.537 56.408 54.840 0.052 0.000 0.772 319 L CB -0.243 41.982 42.059 0.276 0.000 0.899 319 L HN 0.686 nan 8.230 nan 0.000 0.439 320 L N -2.880 118.207 121.223 -0.226 0.000 3.347 320 L HA 0.465 4.806 4.340 0.001 0.000 0.306 320 L C 0.727 177.576 176.870 -0.036 0.000 1.301 320 L CA 0.187 54.928 54.840 -0.166 0.000 0.985 320 L CB 0.488 42.334 42.059 -0.356 0.000 1.400 320 L HN 0.053 nan 8.230 nan 0.000 0.601 321 G N 0.817 109.575 108.800 -0.070 0.000 2.143 321 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 321 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 321 G C 0.031 174.735 174.900 -0.327 0.000 0.991 321 G CA 0.752 45.830 45.100 -0.036 0.000 0.689 321 G HN 0.455 nan 8.290 nan 0.000 0.522 322 M N -0.299 119.011 119.600 -0.484 0.000 2.528 322 M HA 0.371 4.851 4.480 0.001 0.000 0.318 322 M C 0.324 176.462 176.300 -0.270 0.000 1.195 322 M CA -0.883 54.061 55.300 -0.593 0.000 1.000 322 M CB 1.285 33.468 32.600 -0.694 0.000 1.615 322 M HN 0.110 nan 8.290 nan 0.000 0.469 323 N N 0.825 119.415 118.700 -0.183 0.000 2.500 323 N HA 0.344 5.084 4.740 0.001 0.000 0.236 323 N C 0.472 175.977 175.510 -0.009 0.000 1.022 323 N CA -0.016 52.996 53.050 -0.063 0.000 0.935 323 N CB 1.051 39.519 38.487 -0.030 0.000 1.147 323 N HN 0.725 nan 8.380 nan 0.000 0.512 324 A N 3.504 126.324 122.820 0.001 0.000 1.971 324 A HA -0.250 4.070 4.320 0.001 0.000 0.222 324 A C 1.603 179.212 177.584 0.042 0.000 1.182 324 A CA 1.937 54.000 52.037 0.043 0.000 0.649 324 A CB -0.462 18.575 19.000 0.062 0.000 0.818 324 A HN 0.820 nan 8.150 nan 0.000 0.458 325 D N -0.393 120.018 120.400 0.017 0.000 2.144 325 D HA -0.100 4.540 4.640 0.001 0.000 0.200 325 D C 1.912 178.195 176.300 -0.029 0.000 0.978 325 D CA 1.333 55.333 54.000 0.001 0.000 0.833 325 D CB -0.150 40.645 40.800 -0.008 0.000 0.961 325 D HN 0.507 nan 8.370 nan 0.000 0.470 326 L N 0.136 121.335 121.223 -0.039 0.000 2.109 326 L HA -0.114 4.226 4.340 0.001 0.000 0.207 326 L C 2.494 179.266 176.870 -0.162 0.000 1.086 326 L CA 0.380 55.128 54.840 -0.153 0.000 0.760 326 L CB -0.217 41.776 42.059 -0.111 0.000 0.910 326 L HN 0.006 nan 8.230 nan 0.000 0.437 327 M N 0.501 120.149 119.600 0.080 0.000 2.059 327 M HA -0.237 4.243 4.480 0.001 0.000 0.259 327 M C 1.845 178.214 176.300 0.114 0.000 1.072 327 M CA 2.009 57.429 55.300 0.200 0.000 1.117 327 M CB -0.637 32.058 32.600 0.158 0.000 1.320 327 M HN 0.149 nan 8.290 nan 0.000 0.408 328 N N -0.785 117.956 118.700 0.068 0.000 2.091 328 N HA -0.284 4.456 4.740 0.001 0.000 0.193 328 N C 1.797 177.280 175.510 -0.046 0.000 1.021 328 N CA 1.644 54.709 53.050 0.024 0.000 0.862 328 N CB -0.260 38.243 38.487 0.026 0.000 1.018 328 N HN 0.588 nan 8.380 nan 0.000 0.429 329 Q N -0.345 119.417 119.800 -0.064 0.000 2.170 329 Q HA -0.214 4.127 4.340 0.001 0.000 0.203 329 Q C 1.776 177.731 176.000 -0.075 0.000 0.976 329 Q CA 1.132 56.876 55.803 -0.098 0.000 0.858 329 Q CB -0.025 28.630 28.738 -0.139 0.000 0.907 329 Q HN 0.469 nan 8.270 nan 0.000 0.433 330 Y N 0.364 120.530 120.300 -0.223 0.000 2.153 330 Y HA -0.180 4.370 4.550 0.001 0.000 0.289 330 Y C 2.019 177.916 175.900 -0.005 0.000 1.127 330 Y CA 1.328 59.352 58.100 -0.126 0.000 1.131 330 Y CB -0.624 37.770 38.460 -0.110 0.000 0.995 330 Y HN -0.073 nan 8.280 nan 0.000 0.505 331 V N 0.922 120.705 119.914 -0.219 0.000 2.370 331 V HA -0.358 3.762 4.120 0.001 0.000 0.252 331 V C 2.244 178.082 176.094 -0.428 0.000 1.068 331 V CA 2.392 64.480 62.300 -0.353 0.000 1.061 331 V CB -0.769 30.923 31.823 -0.218 0.000 0.656 331 V HN 0.427 nan 8.190 nan 0.000 0.455 332 E N -0.675 119.269 120.200 -0.427 0.000 2.072 332 E HA -0.206 4.145 4.350 0.001 0.000 0.191 332 E C 2.025 178.406 176.600 -0.365 0.000 0.985 332 E CA 1.458 57.440 56.400 -0.696 0.000 0.801 332 E CB -0.245 29.044 29.700 -0.685 0.000 0.750 332 E HN 0.645 nan 8.360 nan 0.000 0.452 333 F N 1.589 121.363 119.950 -0.294 0.000 2.069 333 F HA -0.246 4.282 4.527 0.001 0.000 0.298 333 F C 2.072 177.754 175.800 -0.197 0.000 1.113 333 F CA 1.199 59.097 58.000 -0.171 0.000 1.214 333 F CB -0.621 38.334 39.000 -0.076 0.000 0.978 333 F HN -0.217 nan 8.300 nan 0.000 0.474 334 V N 1.099 120.636 119.914 -0.628 0.000 2.282 334 V HA -0.370 3.750 4.120 0.001 0.000 0.249 334 V C 2.837 178.644 176.094 -0.479 0.000 1.057 334 V CA 2.149 64.054 62.300 -0.657 0.000 1.032 334 V CB -1.869 29.603 31.823 -0.585 0.000 0.645 334 V HN 0.559 nan 8.190 nan 0.000 0.447 335 A N -0.317 122.277 122.820 -0.377 0.000 1.877 335 A HA -0.291 4.030 4.320 0.001 0.000 0.216 335 A C 2.055 179.547 177.584 -0.154 0.000 1.186 335 A CA 2.127 54.025 52.037 -0.232 0.000 0.620 335 A CB -0.816 18.069 19.000 -0.192 0.000 0.822 335 A HN 0.538 nan 8.150 nan 0.000 0.443 336 D N -0.741 119.581 120.400 -0.130 0.000 2.126 336 D HA -0.219 4.421 4.640 0.001 0.000 0.190 336 D C 2.121 178.327 176.300 -0.157 0.000 1.001 336 D CA 1.669 55.646 54.000 -0.039 0.000 0.841 336 D CB -0.249 40.545 40.800 -0.010 0.000 0.949 336 D HN 0.455 nan 8.370 nan 0.000 0.446 337 R N -0.453 119.826 120.500 -0.369 0.000 2.103 337 R HA -0.171 4.169 4.340 0.001 0.000 0.242 337 R C 2.318 178.465 176.300 -0.254 0.000 1.142 337 R CA 1.146 57.024 56.100 -0.370 0.000 0.960 337 R CB -0.444 29.482 30.300 -0.622 0.000 0.858 337 R HN 0.230 nan 8.270 nan 0.000 0.439 338 L N 0.522 121.594 121.223 -0.251 0.000 2.056 338 L HA -0.142 4.198 4.340 0.001 0.000 0.207 338 L C 1.914 178.684 176.870 -0.167 0.000 1.078 338 L CA 1.506 56.196 54.840 -0.250 0.000 0.749 338 L CB -0.534 41.407 42.059 -0.196 0.000 0.901 338 L HN 0.192 nan 8.230 nan 0.000 0.433 339 L N -0.681 120.515 121.223 -0.045 0.000 1.990 339 L HA -0.225 4.116 4.340 0.001 0.000 0.213 339 L C 2.663 179.538 176.870 0.008 0.000 1.072 339 L CA 1.837 56.700 54.840 0.039 0.000 0.755 339 L CB -1.630 40.451 42.059 0.036 0.000 0.889 339 L HN 0.187 nan 8.230 nan 0.000 0.432 340 V N -0.027 119.865 119.914 -0.037 0.000 2.392 340 V HA -0.265 3.855 4.120 0.001 0.000 0.249 340 V C 2.774 178.831 176.094 -0.061 0.000 1.059 340 V CA 1.459 63.739 62.300 -0.033 0.000 1.051 340 V CB -1.327 30.473 31.823 -0.038 0.000 0.658 340 V HN 0.489 nan 8.190 nan 0.000 0.455 341 A N -0.933 121.799 122.820 -0.147 0.000 2.019 341 A HA -0.126 4.194 4.320 0.001 0.000 0.219 341 A C 2.068 179.510 177.584 -0.237 0.000 1.164 341 A CA 1.582 53.483 52.037 -0.227 0.000 0.644 341 A CB -0.656 18.119 19.000 -0.374 0.000 0.805 341 A HN 0.548 nan 8.150 nan 0.000 0.449 342 F N -1.662 118.160 119.950 -0.213 0.000 2.664 342 F HA 0.274 4.801 4.527 0.000 0.000 0.296 342 F C 2.021 177.687 175.800 -0.224 0.000 1.125 342 F CA 0.575 58.344 58.000 -0.385 0.000 1.444 342 F CB 0.537 39.206 39.000 -0.552 0.000 1.114 342 F HN 0.432 nan 8.300 nan 0.000 0.576 343 G N 0.098 108.940 108.800 0.070 0.000 2.307 343 G HA2 -0.244 3.716 3.960 0.001 0.000 0.210 343 G HA3 -0.244 3.716 3.960 0.001 0.000 0.210 343 G C 0.312 175.245 174.900 0.056 0.000 1.005 343 G CA -0.188 44.957 45.100 0.075 0.000 0.634 343 G HN 0.318 nan 8.290 nan 0.000 0.496 344 N N 0.741 119.467 118.700 0.044 0.000 2.240 344 N HA 0.420 5.160 4.740 0.001 0.000 0.250 344 N C 0.096 175.626 175.510 0.035 0.000 1.316 344 N CA 0.614 53.684 53.050 0.032 0.000 0.894 344 N CB 0.122 38.617 38.487 0.012 0.000 1.101 344 N HN 0.371 nan 8.380 nan 0.000 0.491 345 K N 0.423 120.846 120.400 0.039 0.000 2.221 345 K HA 0.344 4.665 4.320 0.001 0.000 0.243 345 K C -1.071 175.566 176.600 0.061 0.000 0.968 345 K CA -0.701 55.611 56.287 0.042 0.000 0.846 345 K CB 0.718 33.240 32.500 0.038 0.000 1.141 345 K HN 0.224 nan 8.250 nan 0.000 0.434 346 K N 1.577 122.011 120.400 0.058 0.000 2.382 346 K HA -0.032 4.288 4.320 0.001 0.000 0.286 346 K C -0.128 176.531 176.600 0.098 0.000 1.062 346 K CA 0.009 56.347 56.287 0.085 0.000 1.000 346 K CB -0.186 32.355 32.500 0.068 0.000 0.954 346 K HN 0.642 nan 8.250 nan 0.000 0.470 347 Y N 3.240 123.526 120.300 -0.022 0.000 2.365 347 Y HA -0.137 4.413 4.550 0.001 0.000 0.293 347 Y C 0.975 176.753 175.900 -0.203 0.000 1.119 347 Y CA 1.285 59.302 58.100 -0.139 0.000 1.203 347 Y CB 0.153 38.479 38.460 -0.224 0.000 1.026 347 Y HN 0.568 nan 8.280 nan 0.000 0.549 348 Y N 0.381 120.701 120.300 0.033 0.000 2.231 348 Y HA 0.034 4.584 4.550 0.000 0.000 0.294 348 Y C 1.562 177.414 175.900 -0.080 0.000 1.120 348 Y CA 1.469 59.527 58.100 -0.071 0.000 1.141 348 Y CB -0.045 38.439 38.460 0.040 0.000 1.022 348 Y HN -0.088 nan 8.280 nan 0.000 0.523 349 K N -0.824 119.655 120.400 0.132 0.000 3.547 349 K HA -0.186 4.134 4.320 0.001 0.000 0.309 349 K C 0.259 176.911 176.600 0.086 0.000 1.324 349 K CA 0.491 56.824 56.287 0.076 0.000 0.988 349 K CB -2.223 30.283 32.500 0.011 0.000 1.261 349 K HN 0.258 nan 8.250 nan 0.000 0.444 350 V N -1.252 118.734 119.914 0.121 0.000 3.766 350 V HA 0.255 4.375 4.120 0.001 0.000 0.286 350 V C 0.580 176.734 176.094 0.101 0.000 1.055 350 V CA -0.032 62.317 62.300 0.082 0.000 1.060 350 V CB 0.885 32.746 31.823 0.063 0.000 1.210 350 V HN 0.218 nan 8.190 nan 0.000 0.457 351 E N -0.432 119.779 120.200 0.019 0.000 2.433 351 E HA 0.304 4.654 4.350 0.001 0.000 0.273 351 E C -1.057 175.360 176.600 -0.306 0.000 0.950 351 E CA -1.133 55.226 56.400 -0.069 0.000 0.796 351 E CB 1.151 30.790 29.700 -0.101 0.000 1.330 351 E HN 0.737 nan 8.360 nan 0.000 0.455 352 N N 3.282 121.534 118.700 -0.746 0.000 2.396 352 N HA -0.015 4.725 4.740 0.001 0.000 0.287 352 N C -1.653 173.526 175.510 -0.552 0.000 1.316 352 N CA -0.854 51.643 53.050 -0.922 0.000 0.972 352 N CB 0.410 38.236 38.487 -1.101 0.000 1.341 352 N HN 0.265 nan 8.380 nan 0.000 0.487 353 P HA 0.031 nan 4.420 nan 0.000 0.242 353 P C -0.789 176.112 177.300 -0.664 0.000 1.197 353 P CA 0.444 63.174 63.100 -0.617 0.000 0.765 353 P CB 0.009 31.268 31.700 -0.736 0.000 0.936 354 F N 1.099 120.743 119.950 -0.510 0.000 2.540 354 F HA 0.221 4.748 4.527 0.000 0.000 0.317 354 F C 1.327 176.719 175.800 -0.680 0.000 1.104 354 F CA -1.887 55.636 58.000 -0.794 0.000 0.913 354 F CB 1.442 39.638 39.000 -1.340 0.000 1.170 354 F HN -0.243 nan 8.300 nan 0.000 0.450 355 D N 1.280 121.466 120.400 -0.358 0.000 2.338 355 D HA -0.103 4.538 4.640 0.001 0.000 0.208 355 D C 1.544 177.760 176.300 -0.139 0.000 0.997 355 D CA 0.637 54.520 54.000 -0.196 0.000 0.880 355 D CB -0.312 40.448 40.800 -0.067 0.000 0.980 355 D HN 0.419 nan 8.370 nan 0.000 0.509 356 F N 0.091 120.054 119.950 0.023 0.000 2.604 356 F HA 0.238 4.765 4.527 0.000 0.000 0.298 356 F C 1.741 177.497 175.800 -0.074 0.000 1.131 356 F CA 0.118 58.126 58.000 0.013 0.000 1.457 356 F CB -0.504 38.531 39.000 0.057 0.000 1.095 356 F HN -0.201 nan 8.300 nan 0.000 0.574 357 M N 1.414 120.904 119.600 -0.182 0.000 2.431 357 M HA 0.082 4.562 4.480 0.001 0.000 0.237 357 M C 1.833 178.059 176.300 -0.122 0.000 1.130 357 M CA 0.205 55.381 55.300 -0.207 0.000 1.002 357 M CB -0.826 31.560 32.600 -0.358 0.000 1.524 357 M HN 0.516 nan 8.290 nan 0.000 0.482 358 E N 0.459 120.605 120.200 -0.091 0.000 2.204 358 E HA -0.139 4.212 4.350 0.001 0.000 0.195 358 E C 0.067 176.663 176.600 -0.006 0.000 0.990 358 E CA 0.561 56.934 56.400 -0.044 0.000 0.821 358 E CB -0.082 29.595 29.700 -0.038 0.000 0.750 358 E HN 0.392 nan 8.360 nan 0.000 0.477 359 N N 0.000 118.695 118.700 -0.008 0.000 1.763 359 N HA 0.000 4.740 4.740 0.001 0.000 0.220 359 N CA 0.000 53.057 53.050 0.012 0.000 0.885 359 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667