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 1g8y_1_E DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.461 177.584 -0.204 0.000 1.274 2 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 2 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 3 T N -0.831 113.507 114.554 -0.361 0.000 2.930 3 T HA 0.927 5.277 4.350 -0.000 0.000 0.290 3 T C -0.705 173.589 174.700 -0.676 0.000 1.052 3 T CA -0.626 61.262 62.100 -0.353 0.000 1.017 3 T CB 1.589 70.370 68.868 -0.145 0.000 1.137 3 T HN 0.841 nan 8.240 nan 0.000 0.511 4 H N 0.024 119.091 119.070 -0.005 0.000 2.996 4 H HA 0.412 4.968 4.556 -0.000 0.000 0.368 4 H C -0.605 174.715 175.328 -0.015 0.000 1.185 4 H CA -0.991 55.050 56.048 -0.012 0.000 1.160 4 H CB 1.822 31.576 29.762 -0.013 0.000 1.820 4 H HN 0.442 nan 8.280 nan 0.000 0.547 5 K N 2.098 122.556 120.400 0.096 0.000 2.202 5 K HA 0.266 4.586 4.320 -0.000 0.000 0.264 5 K C -2.139 174.485 176.600 0.041 0.000 1.010 5 K CA -1.616 54.697 56.287 0.044 0.000 0.940 5 K CB 0.226 32.738 32.500 0.019 0.000 0.983 5 K HN 0.381 nan 8.250 nan 0.000 0.475 6 P HA 0.110 nan 4.420 nan 0.000 0.269 6 P C -0.064 177.224 177.300 -0.020 0.000 1.215 6 P CA -0.317 62.782 63.100 -0.000 0.000 0.780 6 P CB 0.407 32.103 31.700 -0.007 0.000 0.898 7 I N 2.619 123.166 120.570 -0.040 0.000 2.648 7 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 7 I C 0.984 177.052 176.117 -0.082 0.000 1.153 7 I CA 0.236 61.497 61.300 -0.065 0.000 1.426 7 I CB -0.317 37.630 38.000 -0.087 0.000 1.381 7 I HN 0.392 nan 8.210 nan 0.000 0.571 8 N N 7.570 126.217 118.700 -0.088 0.000 2.555 8 N HA 0.068 4.808 4.740 -0.000 0.000 0.244 8 N C 1.071 176.481 175.510 -0.166 0.000 1.114 8 N CA -0.373 52.619 53.050 -0.096 0.000 0.963 8 N CB 0.543 38.990 38.487 -0.067 0.000 1.276 8 N HN 0.349 nan 8.380 nan 0.000 0.510 9 I N 2.321 122.756 120.570 -0.224 0.000 2.087 9 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 9 I C 1.981 177.760 176.117 -0.563 0.000 1.054 9 I CA 0.853 61.882 61.300 -0.452 0.000 1.311 9 I CB -0.852 36.898 38.000 -0.416 0.000 1.024 9 I HN 0.417 nan 8.210 nan 0.000 0.402 10 L N 0.591 121.668 121.223 -0.245 0.000 2.042 10 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 10 L C 2.617 179.478 176.870 -0.015 0.000 1.076 10 L CA 1.671 56.489 54.840 -0.036 0.000 0.749 10 L CB -1.122 40.956 42.059 0.031 0.000 0.893 10 L HN 0.347 nan 8.230 nan 0.000 0.432 11 E N -0.981 119.181 120.200 -0.063 0.000 2.031 11 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 11 E C 2.223 178.804 176.600 -0.032 0.000 0.994 11 E CA 1.115 57.497 56.400 -0.031 0.000 0.800 11 E CB -0.054 29.621 29.700 -0.042 0.000 0.752 11 E HN 0.461 nan 8.360 nan 0.000 0.447 12 A N 0.565 123.319 122.820 -0.110 0.000 1.917 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 12 A C 2.019 179.630 177.584 0.044 0.000 1.182 12 A CA 1.427 53.411 52.037 -0.087 0.000 0.633 12 A CB -1.063 17.823 19.000 -0.189 0.000 0.819 12 A HN 0.399 nan 8.150 nan 0.000 0.448 13 F N -0.297 119.649 119.950 -0.006 0.000 2.102 13 F HA -0.170 4.357 4.527 0.000 0.000 0.298 13 F C 2.886 178.684 175.800 -0.003 0.000 1.105 13 F CA 0.523 58.521 58.000 -0.003 0.000 1.239 13 F CB -0.157 38.842 39.000 -0.002 0.000 0.991 13 F HN 0.339 nan 8.300 nan 0.000 0.474 14 A N 0.299 123.240 122.820 0.202 0.000 1.840 14 A HA 0.195 4.515 4.320 -0.000 0.000 0.214 14 A C 1.362 178.987 177.584 0.068 0.000 1.198 14 A CA 0.872 52.974 52.037 0.109 0.000 0.608 14 A CB -1.078 17.970 19.000 0.080 0.000 0.839 14 A HN 0.170 nan 8.150 nan 0.000 0.443 15 A N 0.044 122.894 122.820 0.049 0.000 2.354 15 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 15 A C 0.513 178.115 177.584 0.029 0.000 1.174 15 A CA 0.105 52.159 52.037 0.029 0.000 0.828 15 A CB -0.375 18.633 19.000 0.012 0.000 1.099 15 A HN 1.326 nan 8.150 nan 0.000 0.516 16 A N 4.917 127.752 122.820 0.025 0.000 2.492 16 A HA 0.529 4.849 4.320 -0.000 0.000 0.254 16 A C -2.004 175.585 177.584 0.009 0.000 1.091 16 A CA -0.824 51.226 52.037 0.022 0.000 0.768 16 A CB -0.672 18.340 19.000 0.019 0.000 1.028 16 A HN 0.679 nan 8.150 nan 0.000 0.498 17 P HA 0.443 nan 4.420 nan 0.000 0.276 17 P C -2.452 174.836 177.300 -0.020 0.000 1.244 17 P CA -1.077 62.013 63.100 -0.017 0.000 0.801 17 P CB -0.241 31.441 31.700 -0.030 0.000 1.006 18 P HA 0.241 nan 4.420 nan 0.000 0.272 18 P C -2.245 175.030 177.300 -0.042 0.000 1.223 18 P CA -0.749 62.332 63.100 -0.031 0.000 0.784 18 P CB -0.974 30.701 31.700 -0.041 0.000 0.923 19 P HA -0.003 nan 4.420 nan 0.000 0.269 19 P C -0.523 176.720 177.300 -0.095 0.000 1.211 19 P CA -0.179 62.910 63.100 -0.018 0.000 0.781 19 P CB 0.239 31.956 31.700 0.029 0.000 0.877 20 L N 2.387 123.513 121.223 -0.161 0.000 2.499 20 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 20 L C 0.563 177.113 176.870 -0.532 0.000 1.195 20 L CA 0.301 54.885 54.840 -0.427 0.000 0.882 20 L CB -0.822 40.836 42.059 -0.669 0.000 1.133 20 L HN 0.385 nan 8.230 nan 0.000 0.483 21 D N 3.854 124.000 120.400 -0.423 0.000 2.344 21 D HA 0.055 4.695 4.640 -0.000 0.000 0.253 21 D C -0.982 175.093 176.300 -0.375 0.000 1.255 21 D CA 0.095 53.922 54.000 -0.289 0.000 0.894 21 D CB -0.139 40.553 40.800 -0.181 0.000 1.067 21 D HN 0.229 nan 8.370 nan 0.000 0.492 22 Y N 2.992 123.247 120.300 -0.076 0.000 2.341 22 Y HA 0.185 4.735 4.550 -0.000 0.000 0.340 22 Y C 1.256 177.084 175.900 -0.121 0.000 0.997 22 Y CA -0.718 57.323 58.100 -0.099 0.000 1.149 22 Y CB 1.843 40.263 38.460 -0.067 0.000 1.171 22 Y HN 0.236 nan 8.280 nan 0.000 0.494 23 V N 5.193 125.082 119.914 -0.042 0.000 2.591 23 V HA 0.066 4.186 4.120 -0.000 0.000 0.249 23 V C 0.196 176.214 176.094 -0.127 0.000 1.053 23 V CA 1.413 63.653 62.300 -0.100 0.000 1.068 23 V CB -0.131 31.598 31.823 -0.157 0.000 0.689 23 V HN 0.647 nan 8.190 nan 0.000 0.462 24 L N -0.807 120.302 121.223 -0.191 0.000 2.409 24 L HA 0.490 4.830 4.340 -0.000 0.000 0.255 24 L C -2.650 174.123 176.870 -0.162 0.000 1.027 24 L CA -2.155 52.556 54.840 -0.216 0.000 0.834 24 L CB 2.181 43.986 42.059 -0.425 0.000 1.426 24 L HN -0.137 nan 8.230 nan 0.000 0.411 25 P HA 0.037 nan 4.420 nan 0.000 0.256 25 P C -0.440 176.857 177.300 -0.005 0.000 1.173 25 P CA 0.816 63.799 63.100 -0.195 0.000 0.768 25 P CB 0.018 31.337 31.700 -0.634 0.000 0.758 26 N N -0.133 118.492 118.700 -0.124 0.000 2.909 26 N HA -0.221 4.519 4.740 -0.000 0.000 0.242 26 N C -0.081 175.631 175.510 0.336 0.000 0.975 26 N CA 0.714 53.834 53.050 0.118 0.000 0.921 26 N CB -1.312 37.329 38.487 0.258 0.000 1.112 26 N HN 0.436 nan 8.380 nan 0.000 0.581 27 M N 1.624 121.228 119.600 0.006 0.000 2.101 27 M HA 0.338 4.818 4.480 -0.000 0.000 0.340 27 M C -0.645 175.625 176.300 -0.051 0.000 1.057 27 M CA -0.756 54.330 55.300 -0.358 0.000 0.984 27 M CB 0.961 32.746 32.600 -1.358 0.000 1.560 27 M HN -0.142 nan 8.290 nan 0.000 0.435 28 V N 4.766 124.674 119.914 -0.010 0.000 2.572 28 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 28 V C 0.793 176.785 176.094 -0.170 0.000 1.039 28 V CA -0.471 61.721 62.300 -0.179 0.000 1.055 28 V CB 0.612 32.313 31.823 -0.203 0.000 0.969 28 V HN 0.956 nan 8.190 nan 0.000 0.482 29 A N 4.101 126.808 122.820 -0.189 0.000 2.531 29 A HA 0.486 4.806 4.320 -0.000 0.000 0.236 29 A C 1.492 179.010 177.584 -0.110 0.000 1.062 29 A CA 0.584 52.536 52.037 -0.142 0.000 0.760 29 A CB -0.405 18.518 19.000 -0.128 0.000 0.995 29 A HN 2.252 nan 8.150 nan 0.000 0.501 30 G N 0.997 109.749 108.800 -0.081 0.000 2.141 30 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.231 30 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.231 30 G C 0.412 175.298 174.900 -0.023 0.000 0.984 30 G CA 1.054 46.127 45.100 -0.045 0.000 0.660 30 G HN 2.232 nan 8.290 nan 0.000 0.525 31 T N -2.964 111.568 114.554 -0.037 0.000 2.807 31 T HA 0.787 5.137 4.350 -0.000 0.000 0.277 31 T C -0.284 174.416 174.700 0.001 0.000 1.006 31 T CA -0.359 61.740 62.100 -0.002 0.000 1.006 31 T CB 2.709 71.585 68.868 0.013 0.000 1.274 31 T HN 0.837 nan 8.240 nan 0.000 0.569 32 V N 0.511 120.454 119.914 0.048 0.000 2.483 32 V HA 0.798 4.918 4.120 -0.000 0.000 0.295 32 V C 0.720 176.863 176.094 0.081 0.000 1.035 32 V CA -0.231 62.116 62.300 0.079 0.000 0.896 32 V CB 1.111 33.025 31.823 0.152 0.000 0.986 32 V HN 1.316 nan 8.190 nan 0.000 0.447 33 G N 2.278 111.095 108.800 0.028 0.000 2.680 33 G HA2 0.856 4.816 3.960 -0.000 0.000 0.290 33 G HA3 0.856 4.816 3.960 -0.000 0.000 0.290 33 G C -1.294 173.478 174.900 -0.213 0.000 1.355 33 G CA -0.322 44.852 45.100 0.122 0.000 0.903 33 G HN 1.098 nan 8.290 nan 0.000 0.474 34 A N -0.520 122.209 122.820 -0.152 0.000 2.435 34 A HA 0.727 5.047 4.320 -0.000 0.000 0.304 34 A C -1.662 175.825 177.584 -0.162 0.000 1.064 34 A CA -0.599 51.090 52.037 -0.581 0.000 0.727 34 A CB 2.022 20.516 19.000 -0.843 0.000 1.284 34 A HN 1.407 nan 8.150 nan 0.000 0.415 35 L N 2.973 124.141 121.223 -0.092 0.000 2.318 35 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 35 L C -1.088 175.829 176.870 0.078 0.000 1.008 35 L CA -0.327 54.537 54.840 0.039 0.000 0.846 35 L CB 1.151 43.271 42.059 0.102 0.000 1.220 35 L HN 0.427 nan 8.230 nan 0.000 0.423 36 V N 3.939 123.914 119.914 0.101 0.000 2.630 36 V HA 0.918 5.038 4.120 -0.000 0.000 0.305 36 V C 0.051 176.245 176.094 0.167 0.000 1.046 36 V CA -0.221 62.177 62.300 0.163 0.000 0.934 36 V CB 1.595 33.530 31.823 0.186 0.000 1.003 36 V HN 0.916 nan 8.190 nan 0.000 0.451 37 S N 4.496 120.281 115.700 0.143 0.000 2.622 37 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 37 S C -3.331 171.342 174.600 0.122 0.000 1.112 37 S CA -0.889 57.396 58.200 0.142 0.000 0.837 37 S CB 2.359 65.653 63.200 0.156 0.000 1.082 37 S HN 0.434 nan 8.310 nan 0.000 0.456 38 P HA 0.286 nan 4.420 nan 0.000 0.281 38 P C 0.246 177.593 177.300 0.079 0.000 1.286 38 P CA 0.092 63.235 63.100 0.071 0.000 0.772 38 P CB 0.324 32.056 31.700 0.053 0.000 0.862 39 G N 3.278 112.115 108.800 0.061 0.000 2.424 39 G HA2 0.192 4.152 3.960 -0.000 0.000 0.291 39 G HA3 0.192 4.152 3.960 -0.000 0.000 0.291 39 G C 0.956 175.854 174.900 -0.002 0.000 0.712 39 G CA 0.627 45.728 45.100 0.001 0.000 1.874 39 G HN 0.781 nan 8.290 nan 0.000 0.434 40 G N -0.172 108.658 108.800 0.050 0.000 4.470 40 G HA2 0.273 4.233 3.960 -0.000 0.000 0.220 40 G HA3 0.273 4.233 3.960 -0.000 0.000 0.220 40 G C 0.769 175.699 174.900 0.050 0.000 0.780 40 G CA 0.523 45.642 45.100 0.033 0.000 0.977 40 G HN 1.175 nan 8.290 nan 0.000 0.749 41 A N 0.062 122.929 122.820 0.078 0.000 2.220 41 A HA 0.599 4.919 4.320 -0.000 0.000 0.211 41 A C 1.842 179.474 177.584 0.080 0.000 1.176 41 A CA 1.329 53.421 52.037 0.092 0.000 0.834 41 A CB -0.082 18.993 19.000 0.125 0.000 0.868 41 A HN 2.072 nan 8.150 nan 0.000 0.488 42 G N 0.038 108.880 108.800 0.069 0.000 2.215 42 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.198 42 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.198 42 G C 0.557 175.478 174.900 0.034 0.000 1.047 42 G CA 0.427 45.554 45.100 0.045 0.000 0.747 42 G HN 0.445 nan 8.290 nan 0.000 0.495 43 K N 0.443 120.882 120.400 0.066 0.000 2.063 43 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 43 K C 2.652 179.268 176.600 0.028 0.000 1.048 43 K CA 1.800 58.119 56.287 0.054 0.000 0.928 43 K CB -0.228 32.327 32.500 0.091 0.000 0.713 43 K HN 0.323 nan 8.250 nan 0.000 0.442 44 S N 0.789 116.528 115.700 0.065 0.000 2.383 44 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 44 S C 1.881 176.468 174.600 -0.023 0.000 1.030 44 S CA 1.540 59.789 58.200 0.082 0.000 1.002 44 S CB -0.190 63.095 63.200 0.142 0.000 0.829 44 S HN 0.248 nan 8.310 nan 0.000 0.467 45 M N 1.477 121.051 119.600 -0.043 0.000 2.156 45 M HA 0.129 4.609 4.480 -0.000 0.000 0.264 45 M C 1.789 177.978 176.300 -0.185 0.000 1.067 45 M CA 1.118 56.356 55.300 -0.104 0.000 1.131 45 M CB -0.736 31.816 32.600 -0.080 0.000 1.368 45 M HN 0.275 nan 8.290 nan 0.000 0.416 46 L N 0.654 121.767 121.223 -0.183 0.000 2.042 46 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 46 L C 2.263 178.968 176.870 -0.275 0.000 1.076 46 L CA 2.345 57.019 54.840 -0.277 0.000 0.749 46 L CB -1.364 40.535 42.059 -0.267 0.000 0.893 46 L HN 0.346 nan 8.230 nan 0.000 0.432 47 A N -0.874 121.819 122.820 -0.212 0.000 1.930 47 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 47 A C 2.209 179.567 177.584 -0.377 0.000 1.175 47 A CA 1.626 53.525 52.037 -0.230 0.000 0.627 47 A CB -0.906 18.017 19.000 -0.127 0.000 0.815 47 A HN 0.483 nan 8.150 nan 0.000 0.443 48 L N -0.140 120.820 121.223 -0.438 0.000 2.046 48 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 48 L C 2.400 179.082 176.870 -0.313 0.000 1.077 48 L CA 2.197 56.745 54.840 -0.486 0.000 0.747 48 L CB -0.693 41.157 42.059 -0.349 0.000 0.896 48 L HN 0.489 nan 8.230 nan 0.000 0.432 49 Q N -1.276 118.358 119.800 -0.277 0.000 2.079 49 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 49 Q C 2.153 178.018 176.000 -0.224 0.000 0.974 49 Q CA 1.220 56.873 55.803 -0.250 0.000 0.840 49 Q CB -0.201 28.357 28.738 -0.300 0.000 0.898 49 Q HN 0.357 nan 8.270 nan 0.000 0.430 50 L N 0.431 121.511 121.223 -0.239 0.000 2.046 50 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 50 L C 2.219 178.996 176.870 -0.155 0.000 1.077 50 L CA 1.935 56.662 54.840 -0.188 0.000 0.747 50 L CB -1.135 40.812 42.059 -0.186 0.000 0.896 50 L HN 0.143 nan 8.230 nan 0.000 0.432 51 A N -1.142 121.567 122.820 -0.184 0.000 1.930 51 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 51 A C 2.451 179.966 177.584 -0.116 0.000 1.175 51 A CA 1.492 53.441 52.037 -0.147 0.000 0.627 51 A CB -0.787 18.096 19.000 -0.196 0.000 0.815 51 A HN 0.402 nan 8.150 nan 0.000 0.443 52 A N -0.735 122.004 122.820 -0.135 0.000 1.933 52 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 52 A C 2.195 179.732 177.584 -0.079 0.000 1.175 52 A CA 1.783 53.761 52.037 -0.098 0.000 0.628 52 A CB -0.551 18.383 19.000 -0.110 0.000 0.814 52 A HN 0.666 nan 8.150 nan 0.000 0.444 53 Q N -0.263 119.482 119.800 -0.090 0.000 1.993 53 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 53 Q C 2.013 177.981 176.000 -0.052 0.000 0.984 53 Q CA 1.822 57.584 55.803 -0.069 0.000 0.837 53 Q CB -0.260 28.433 28.738 -0.074 0.000 0.902 53 Q HN 0.694 nan 8.270 nan 0.000 0.423 54 I N 0.836 121.370 120.570 -0.059 0.000 2.335 54 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 54 I C 2.203 178.297 176.117 -0.038 0.000 1.129 54 I CA 0.972 62.244 61.300 -0.048 0.000 1.402 54 I CB -0.393 37.572 38.000 -0.059 0.000 1.069 54 I HN 0.256 nan 8.210 nan 0.000 0.424 55 A N -0.054 122.743 122.820 -0.039 0.000 2.167 55 A HA 0.228 4.548 4.320 -0.000 0.000 0.214 55 A C 1.909 179.480 177.584 -0.023 0.000 1.151 55 A CA 1.288 53.309 52.037 -0.027 0.000 0.735 55 A CB -0.301 18.684 19.000 -0.024 0.000 0.802 55 A HN 0.561 nan 8.150 nan 0.000 0.467 56 G N -2.524 106.260 108.800 -0.026 0.000 2.813 56 G HA2 0.111 4.071 3.960 -0.000 0.000 0.194 56 G HA3 0.111 4.071 3.960 -0.000 0.000 0.194 56 G C 0.791 175.678 174.900 -0.022 0.000 1.010 56 G CA 0.108 45.196 45.100 -0.020 0.000 0.771 56 G HN 1.152 nan 8.290 nan 0.000 0.485 57 G N 0.893 109.674 108.800 -0.030 0.000 2.712 57 G HA2 0.486 4.446 3.960 -0.000 0.000 0.258 57 G HA3 0.486 4.446 3.960 -0.000 0.000 0.258 57 G C -1.891 172.990 174.900 -0.031 0.000 1.241 57 G CA -0.170 44.910 45.100 -0.033 0.000 0.923 57 G HN 0.295 nan 8.290 nan 0.000 0.548 58 P HA 0.162 nan 4.420 nan 0.000 0.274 58 P C -0.477 176.803 177.300 -0.034 0.000 1.256 58 P CA -0.271 62.815 63.100 -0.023 0.000 0.795 58 P CB 0.726 32.416 31.700 -0.017 0.000 1.038 59 D N 0.407 120.796 120.400 -0.018 0.000 3.110 59 D HA 0.091 4.731 4.640 -0.000 0.000 0.254 59 D C 1.149 177.434 176.300 -0.024 0.000 1.283 59 D CA 0.056 54.047 54.000 -0.016 0.000 0.944 59 D CB -0.939 39.871 40.800 0.018 0.000 1.066 59 D HN 0.167 nan 8.370 nan 0.000 0.496 60 L N -0.052 121.132 121.223 -0.066 0.000 2.051 60 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 60 L C 2.122 178.929 176.870 -0.104 0.000 1.076 60 L CA 1.088 55.874 54.840 -0.091 0.000 0.758 60 L CB -0.496 41.462 42.059 -0.169 0.000 0.890 60 L HN 0.367 nan 8.230 nan 0.000 0.433 61 L N -0.676 120.452 121.223 -0.159 0.000 2.456 61 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 61 L C 0.722 177.690 176.870 0.163 0.000 1.148 61 L CA 0.404 55.133 54.840 -0.185 0.000 0.825 61 L CB -0.551 41.288 42.059 -0.367 0.000 0.937 61 L HN 0.328 nan 8.230 nan 0.000 0.450 62 E N -0.113 120.154 120.200 0.111 0.000 2.476 62 E HA -0.181 4.169 4.350 -0.000 0.000 0.251 62 E C -0.066 176.661 176.600 0.212 0.000 1.130 62 E CA 0.322 56.812 56.400 0.149 0.000 0.736 62 E CB -1.338 28.451 29.700 0.150 0.000 1.298 62 E HN 0.460 nan 8.360 nan 0.000 0.400 63 V N -3.043 117.023 119.914 0.253 0.000 3.262 63 V HA 0.742 4.862 4.120 -0.000 0.000 0.313 63 V C 1.461 177.706 176.094 0.253 0.000 1.070 63 V CA -0.248 62.285 62.300 0.387 0.000 1.049 63 V CB 1.191 33.285 31.823 0.451 0.000 1.157 63 V HN 0.175 nan 8.190 nan 0.000 0.454 64 G N 0.071 109.045 108.800 0.289 0.000 2.945 64 G HA2 0.165 4.125 3.960 -0.000 0.000 0.248 64 G HA3 0.165 4.125 3.960 -0.000 0.000 0.248 64 G C -0.143 174.817 174.900 0.100 0.000 1.250 64 G CA 0.125 45.322 45.100 0.162 0.000 0.886 64 G HN 1.053 nan 8.290 nan 0.000 0.609 65 E N -1.158 119.084 120.200 0.069 0.000 2.313 65 E HA 0.446 4.796 4.350 -0.000 0.000 0.276 65 E C -0.125 176.499 176.600 0.039 0.000 1.031 65 E CA -0.170 56.257 56.400 0.046 0.000 0.857 65 E CB 0.695 30.417 29.700 0.038 0.000 1.040 65 E HN 0.313 nan 8.360 nan 0.000 0.408 66 L N 5.368 126.606 121.223 0.024 0.000 2.342 66 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 66 L C -1.961 174.914 176.870 0.007 0.000 1.008 66 L CA -2.330 52.519 54.840 0.016 0.000 0.818 66 L CB 1.759 43.817 42.059 -0.002 0.000 1.296 66 L HN 0.546 nan 8.230 nan 0.000 0.427 67 P HA 0.142 nan 4.420 nan 0.000 0.271 67 P C -0.707 176.585 177.300 -0.013 0.000 1.233 67 P CA -0.171 62.929 63.100 -0.001 0.000 0.789 67 P CB 0.539 32.238 31.700 -0.003 0.000 0.951 68 T N 0.107 114.652 114.554 -0.014 0.000 2.925 68 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 68 T C -0.071 174.616 174.700 -0.021 0.000 1.021 68 T CA -0.220 61.868 62.100 -0.019 0.000 1.042 68 T CB 1.386 70.245 68.868 -0.014 0.000 1.037 68 T HN 0.658 nan 8.240 nan 0.000 0.481 69 G N 1.893 110.679 108.800 -0.023 0.000 2.387 69 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 69 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 69 G C -3.444 171.445 174.900 -0.019 0.000 1.509 69 G CA -0.984 44.102 45.100 -0.022 0.000 0.806 69 G HN 0.457 nan 8.290 nan 0.000 0.546 70 P HA 0.352 nan 4.420 nan 0.000 0.265 70 P C -0.363 176.933 177.300 -0.007 0.000 1.193 70 P CA -0.090 63.005 63.100 -0.008 0.000 0.765 70 P CB 1.135 32.831 31.700 -0.006 0.000 0.823 71 V N 5.020 124.935 119.914 0.002 0.000 2.735 71 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 71 V C -0.063 176.054 176.094 0.040 0.000 1.061 71 V CA -0.694 61.612 62.300 0.010 0.000 0.913 71 V CB 2.290 34.111 31.823 -0.003 0.000 1.005 71 V HN 0.457 nan 8.190 nan 0.000 0.428 72 I N 3.949 124.553 120.570 0.057 0.000 2.418 72 I HA 0.537 4.707 4.170 -0.000 0.000 0.287 72 I C -1.809 174.400 176.117 0.155 0.000 1.008 72 I CA -0.708 60.645 61.300 0.089 0.000 1.104 72 I CB 1.421 39.457 38.000 0.060 0.000 1.264 72 I HN 0.751 nan 8.210 nan 0.000 0.438 73 Y N 7.976 128.291 120.300 0.025 0.000 2.331 73 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 73 Y C -1.389 174.552 175.900 0.067 0.000 0.992 73 Y CA -1.245 56.874 58.100 0.032 0.000 1.121 73 Y CB 1.335 39.808 38.460 0.023 0.000 1.184 73 Y HN 0.443 nan 8.280 nan 0.000 0.469 74 L N 9.745 130.799 121.223 -0.281 0.000 2.435 74 L HA 0.375 4.715 4.340 -0.000 0.000 0.253 74 L C -2.519 174.165 176.870 -0.310 0.000 1.087 74 L CA -1.832 52.897 54.840 -0.185 0.000 0.950 74 L CB 1.158 43.291 42.059 0.123 0.000 1.304 74 L HN 0.499 nan 8.230 nan 0.000 0.453 75 P HA 0.158 nan 4.420 nan 0.000 0.287 75 P C 0.135 177.352 177.300 -0.139 0.000 1.307 75 P CA -0.207 62.664 63.100 -0.382 0.000 0.777 75 P CB 1.974 33.422 31.700 -0.421 0.000 0.883 76 A N 3.359 126.142 122.820 -0.061 0.000 2.430 76 A HA 0.158 4.478 4.320 -0.000 0.000 0.243 76 A C 1.158 178.689 177.584 -0.088 0.000 1.254 76 A CA 0.182 52.139 52.037 -0.133 0.000 0.914 76 A CB -0.105 18.705 19.000 -0.317 0.000 0.998 76 A HN 0.507 nan 8.150 nan 0.000 0.515 77 E N 0.094 120.279 120.200 -0.025 0.000 2.676 77 E HA 0.105 4.455 4.350 -0.000 0.000 0.222 77 E C -1.104 175.503 176.600 0.012 0.000 0.968 77 E CA -0.166 56.238 56.400 0.007 0.000 1.090 77 E CB 0.709 30.454 29.700 0.075 0.000 1.066 77 E HN 0.392 nan 8.360 nan 0.000 0.496 78 D N 1.990 122.389 120.400 -0.003 0.000 2.646 78 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 78 D C -2.483 173.801 176.300 -0.026 0.000 1.099 78 D CA -1.608 52.392 54.000 0.001 0.000 0.849 78 D CB 2.282 43.097 40.800 0.026 0.000 1.448 78 D HN -0.097 nan 8.370 nan 0.000 0.489 79 P HA 0.170 nan 4.420 nan 0.000 0.275 79 P C -2.136 175.111 177.300 -0.088 0.000 1.228 79 P CA -1.121 61.952 63.100 -0.044 0.000 0.786 79 P CB 0.914 32.597 31.700 -0.028 0.000 0.927 80 P HA -0.240 nan 4.420 nan 0.000 0.218 80 P C 1.663 178.623 177.300 -0.567 0.000 1.154 80 P CA 2.481 65.423 63.100 -0.262 0.000 0.872 80 P CB -0.599 31.018 31.700 -0.139 0.000 0.790 81 T N -2.923 111.464 114.554 -0.279 0.000 2.788 81 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 81 T C 1.918 176.633 174.700 0.025 0.000 1.044 81 T CA 1.277 63.321 62.100 -0.093 0.000 1.139 81 T CB -1.239 67.706 68.868 0.129 0.000 0.867 81 T HN 0.051 nan 8.240 nan 0.000 0.454 82 A N 1.743 124.558 122.820 -0.009 0.000 1.972 82 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 82 A C 2.383 180.006 177.584 0.065 0.000 1.169 82 A CA 1.167 53.233 52.037 0.048 0.000 0.635 82 A CB -0.644 18.365 19.000 0.015 0.000 0.810 82 A HN 0.504 nan 8.150 nan 0.000 0.446 83 I N -0.251 120.297 120.570 -0.036 0.000 2.202 83 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 83 I C 2.237 178.402 176.117 0.080 0.000 1.091 83 I CA 1.761 63.068 61.300 0.010 0.000 1.368 83 I CB -1.974 36.002 38.000 -0.040 0.000 1.058 83 I HN 0.507 nan 8.210 nan 0.000 0.410 84 H N -0.329 118.800 119.070 0.099 0.000 2.289 84 H HA -0.202 4.354 4.556 -0.000 0.000 0.296 84 H C 2.392 177.737 175.328 0.029 0.000 1.091 84 H CA 1.698 57.774 56.048 0.047 0.000 1.274 84 H CB -0.189 29.574 29.762 0.001 0.000 1.364 84 H HN 0.391 nan 8.280 nan 0.000 0.490 85 H N 0.611 119.791 119.070 0.184 0.000 2.353 85 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 85 H C 2.432 177.845 175.328 0.141 0.000 1.090 85 H CA 1.153 57.286 56.048 0.142 0.000 1.327 85 H CB 0.090 29.904 29.762 0.087 0.000 1.383 85 H HN 0.337 nan 8.280 nan 0.000 0.508 86 R N 0.324 120.947 120.500 0.205 0.000 2.073 86 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 86 R C 2.661 179.019 176.300 0.097 0.000 1.134 86 R CA 0.807 56.982 56.100 0.126 0.000 0.952 86 R CB -0.311 30.041 30.300 0.087 0.000 0.850 86 R HN 0.239 nan 8.270 nan 0.000 0.433 87 L N -0.884 120.404 121.223 0.108 0.000 2.017 87 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 87 L C 2.537 179.452 176.870 0.075 0.000 1.073 87 L CA 1.628 56.515 54.840 0.079 0.000 0.745 87 L CB -0.577 41.545 42.059 0.104 0.000 0.894 87 L HN 0.276 nan 8.230 nan 0.000 0.432 88 H N -0.246 118.841 119.070 0.027 0.000 2.352 88 H HA -0.181 4.375 4.556 0.000 0.000 0.299 88 H C 2.096 177.449 175.328 0.041 0.000 1.097 88 H CA 1.673 57.726 56.048 0.008 0.000 1.311 88 H CB 0.089 29.822 29.762 -0.048 0.000 1.377 88 H HN 0.336 nan 8.280 nan 0.000 0.504 89 A N 0.410 123.309 122.820 0.131 0.000 1.858 89 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 89 A C 2.396 180.030 177.584 0.083 0.000 1.190 89 A CA 1.568 53.676 52.037 0.118 0.000 0.617 89 A CB -1.049 18.039 19.000 0.146 0.000 0.827 89 A HN 0.474 nan 8.150 nan 0.000 0.443 90 L N 0.334 121.572 121.223 0.024 0.000 2.042 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 90 L C 2.412 179.296 176.870 0.025 0.000 1.076 90 L CA 2.437 57.258 54.840 -0.031 0.000 0.749 90 L CB -1.080 40.935 42.059 -0.074 0.000 0.893 90 L HN 0.329 nan 8.230 nan 0.000 0.432 91 G N -1.090 107.693 108.800 -0.029 0.000 2.475 91 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 91 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 91 G C 1.594 176.463 174.900 -0.052 0.000 1.125 91 G CA 0.817 45.879 45.100 -0.063 0.000 0.755 91 G HN 0.678 nan 8.290 nan 0.000 0.565 92 A N 0.149 122.941 122.820 -0.047 0.000 2.076 92 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 92 A C 1.903 179.437 177.584 -0.084 0.000 1.160 92 A CA 1.778 53.768 52.037 -0.078 0.000 0.653 92 A CB -0.467 18.483 19.000 -0.082 0.000 0.801 92 A HN 0.505 nan 8.150 nan 0.000 0.455 93 H N -2.292 116.743 119.070 -0.059 0.000 2.586 93 H HA 0.440 4.995 4.556 -0.000 0.000 0.273 93 H C -0.779 174.522 175.328 -0.046 0.000 0.997 93 H CA -0.236 55.787 56.048 -0.043 0.000 1.177 93 H CB 0.178 29.910 29.762 -0.049 0.000 1.471 93 H HN 0.274 nan 8.280 nan 0.000 0.538 94 L N 0.978 122.233 121.223 0.053 0.000 2.329 94 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 94 L C 0.439 177.305 176.870 -0.007 0.000 1.014 94 L CA -0.765 54.084 54.840 0.014 0.000 0.814 94 L CB 1.696 43.754 42.059 -0.003 0.000 1.257 94 L HN 0.127 nan 8.230 nan 0.000 0.424 95 S N 1.388 117.084 115.700 -0.006 0.000 2.624 95 S HA 0.448 4.918 4.470 -0.000 0.000 0.263 95 S C 1.322 175.915 174.600 -0.012 0.000 1.287 95 S CA -0.030 58.164 58.200 -0.010 0.000 0.990 95 S CB 0.869 64.066 63.200 -0.006 0.000 0.950 95 S HN 0.732 nan 8.310 nan 0.000 0.561 96 A N 0.623 123.436 122.820 -0.012 0.000 1.978 96 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 96 A C 1.967 179.546 177.584 -0.009 0.000 1.170 96 A CA 1.812 53.843 52.037 -0.011 0.000 0.636 96 A CB -1.053 17.941 19.000 -0.009 0.000 0.810 96 A HN 0.914 nan 8.150 nan 0.000 0.448 97 E N 0.008 120.203 120.200 -0.007 0.000 2.051 97 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 97 E C 1.952 178.547 176.600 -0.007 0.000 0.979 97 E CA 1.290 57.686 56.400 -0.006 0.000 0.803 97 E CB -0.237 29.460 29.700 -0.005 0.000 0.761 97 E HN 0.736 nan 8.360 nan 0.000 0.451 98 E N 0.746 120.941 120.200 -0.008 0.000 2.110 98 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 98 E C 2.127 178.719 176.600 -0.013 0.000 0.988 98 E CA 0.868 57.261 56.400 -0.010 0.000 0.804 98 E CB -0.111 29.584 29.700 -0.009 0.000 0.745 98 E HN 0.167 nan 8.360 nan 0.000 0.458 99 R N 0.541 121.033 120.500 -0.013 0.000 2.075 99 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 99 R C 2.407 178.701 176.300 -0.009 0.000 1.126 99 R CA 1.313 57.404 56.100 -0.014 0.000 0.963 99 R CB -0.209 30.081 30.300 -0.016 0.000 0.858 99 R HN 0.043 nan 8.270 nan 0.000 0.435 100 Q N 0.861 120.657 119.800 -0.008 0.000 2.167 100 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 100 Q C 1.840 177.837 176.000 -0.005 0.000 0.970 100 Q CA 1.635 57.435 55.803 -0.005 0.000 0.855 100 Q CB -0.071 28.664 28.738 -0.004 0.000 0.911 100 Q HN 0.337 nan 8.270 nan 0.000 0.438 101 A N -0.594 122.221 122.820 -0.007 0.000 1.855 101 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 101 A C 2.240 179.819 177.584 -0.009 0.000 1.191 101 A CA 1.624 53.657 52.037 -0.008 0.000 0.613 101 A CB -0.986 18.008 19.000 -0.010 0.000 0.829 101 A HN 0.253 nan 8.150 nan 0.000 0.442 102 V N 0.066 119.972 119.914 -0.012 0.000 2.287 102 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 102 V C 3.059 179.151 176.094 -0.003 0.000 1.053 102 V CA 2.104 64.395 62.300 -0.014 0.000 1.027 102 V CB -1.277 30.534 31.823 -0.020 0.000 0.646 102 V HN 0.626 nan 8.190 nan 0.000 0.447 103 A N -0.386 122.434 122.820 0.001 0.000 1.972 103 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 103 A C 1.977 179.566 177.584 0.009 0.000 1.169 103 A CA 1.980 54.023 52.037 0.009 0.000 0.635 103 A CB -0.527 18.478 19.000 0.008 0.000 0.810 103 A HN 0.568 nan 8.150 nan 0.000 0.446 104 D N -0.625 119.777 120.400 0.003 0.000 2.123 104 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 104 D C 1.974 178.276 176.300 0.003 0.000 0.976 104 D CA 1.580 55.582 54.000 0.003 0.000 0.831 104 D CB -0.441 40.358 40.800 -0.001 0.000 0.974 104 D HN 0.452 nan 8.370 nan 0.000 0.469 105 G N -0.344 108.456 108.800 0.000 0.000 2.796 105 G HA2 0.109 4.069 3.960 -0.000 0.000 0.210 105 G HA3 0.109 4.069 3.960 -0.000 0.000 0.210 105 G C 0.352 175.255 174.900 0.005 0.000 1.146 105 G CA -0.140 44.960 45.100 -0.001 0.000 0.779 105 G HN 0.130 nan 8.290 nan 0.000 0.535 106 L N 1.374 122.604 121.223 0.011 0.000 2.287 106 L HA 0.716 5.056 4.340 -0.000 0.000 0.287 106 L C -1.008 175.890 176.870 0.047 0.000 1.022 106 L CA -1.308 53.547 54.840 0.025 0.000 0.814 106 L CB 1.663 43.731 42.059 0.015 0.000 1.217 106 L HN -0.036 nan 8.230 nan 0.000 0.420 107 L N 6.858 128.118 121.223 0.062 0.000 2.305 107 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 107 L C -1.161 175.774 176.870 0.109 0.000 1.013 107 L CA -0.099 54.784 54.840 0.072 0.000 0.819 107 L CB 1.190 43.282 42.059 0.055 0.000 1.227 107 L HN 0.551 nan 8.230 nan 0.000 0.417 108 I N 4.804 125.444 120.570 0.116 0.000 2.382 108 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 108 I C -0.714 175.451 176.117 0.079 0.000 1.007 108 I CA -0.635 60.750 61.300 0.140 0.000 1.142 108 I CB 1.645 39.764 38.000 0.198 0.000 1.289 108 I HN 0.600 nan 8.210 nan 0.000 0.453 109 Q N 9.358 129.185 119.800 0.045 0.000 2.400 109 Q HA 0.464 4.804 4.340 -0.000 0.000 0.255 109 Q C -2.650 173.353 176.000 0.006 0.000 1.008 109 Q CA -1.993 53.836 55.803 0.043 0.000 0.841 109 Q CB 1.490 30.269 28.738 0.069 0.000 1.220 109 Q HN 0.241 nan 8.270 nan 0.000 0.474 110 P HA 0.093 nan 4.420 nan 0.000 0.271 110 P C -0.471 176.819 177.300 -0.017 0.000 1.216 110 P CA 0.180 63.261 63.100 -0.031 0.000 0.771 110 P CB 0.692 32.380 31.700 -0.020 0.000 0.864 111 L N 2.460 123.647 121.223 -0.059 0.000 3.298 111 L HA 0.327 4.667 4.340 -0.000 0.000 0.296 111 L C 0.794 177.582 176.870 -0.137 0.000 1.237 111 L CA -0.444 54.343 54.840 -0.088 0.000 1.038 111 L CB 0.218 42.184 42.059 -0.155 0.000 1.423 111 L HN 0.370 nan 8.230 nan 0.000 0.605 112 I N 1.475 121.985 120.570 -0.100 0.000 2.741 112 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 112 I C 1.481 177.547 176.117 -0.086 0.000 1.192 112 I CA 1.447 62.689 61.300 -0.097 0.000 1.426 112 I CB 0.546 38.508 38.000 -0.063 0.000 1.367 112 I HN 0.447 nan 8.210 nan 0.000 0.563 113 G N 3.934 112.670 108.800 -0.106 0.000 2.166 113 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 113 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 113 G C 0.872 175.724 174.900 -0.080 0.000 0.986 113 G CA 0.680 45.729 45.100 -0.084 0.000 0.683 113 G HN 0.663 nan 8.290 nan 0.000 0.527 114 S N 0.021 115.650 115.700 -0.118 0.000 2.527 114 S HA 0.284 4.754 4.470 -0.000 0.000 0.222 114 S C 1.350 175.865 174.600 -0.142 0.000 0.985 114 S CA 0.523 58.683 58.200 -0.066 0.000 0.921 114 S CB -0.150 63.029 63.200 -0.034 0.000 0.772 114 S HN 1.105 nan 8.310 nan 0.000 0.529 115 L N 0.155 121.209 121.223 -0.282 0.000 3.597 115 L HA -0.116 4.224 4.340 -0.000 0.000 0.440 115 L C -2.725 173.755 176.870 -0.650 0.000 1.277 115 L CA -0.619 54.015 54.840 -0.342 0.000 0.852 115 L CB -1.731 40.239 42.059 -0.149 0.000 1.708 115 L HN 0.174 nan 8.230 nan 0.000 0.885 116 P HA 0.163 nan 4.420 nan 0.000 0.271 116 P C -0.181 176.567 177.300 -0.920 0.000 1.216 116 P CA 0.118 62.104 63.100 -1.856 0.000 0.771 116 P CB 0.679 31.379 31.700 -1.666 0.000 0.864 117 N N 2.923 121.224 118.700 -0.665 0.000 2.577 117 N HA 0.155 4.895 4.740 -0.000 0.000 0.275 117 N C 0.327 175.934 175.510 0.161 0.000 1.091 117 N CA -0.450 52.536 53.050 -0.107 0.000 0.843 117 N CB 0.392 38.874 38.487 -0.008 0.000 1.295 117 N HN 0.292 nan 8.380 nan 0.000 0.530 118 I N 2.395 123.096 120.570 0.218 0.000 2.567 118 I HA -0.133 4.037 4.170 -0.000 0.000 0.257 118 I C 1.107 177.381 176.117 0.263 0.000 1.184 118 I CA 0.945 62.438 61.300 0.323 0.000 1.451 118 I CB 0.263 38.436 38.000 0.288 0.000 1.089 118 I HN 0.527 nan 8.210 nan 0.000 0.441 119 M N 0.573 120.267 119.600 0.157 0.000 2.595 119 M HA 0.154 4.634 4.480 -0.000 0.000 0.248 119 M C 0.854 177.205 176.300 0.085 0.000 1.119 119 M CA 0.246 55.587 55.300 0.068 0.000 1.079 119 M CB -1.064 31.564 32.600 0.047 0.000 1.472 119 M HN 0.205 nan 8.290 nan 0.000 0.501 120 A N 0.573 123.498 122.820 0.175 0.000 2.306 120 A HA 0.510 4.830 4.320 -0.000 0.000 0.314 120 A C -1.689 176.032 177.584 0.227 0.000 1.164 120 A CA -1.351 50.796 52.037 0.183 0.000 0.822 120 A CB 0.436 19.577 19.000 0.235 0.000 1.130 120 A HN 0.083 nan 8.150 nan 0.000 0.496 121 P HA -0.219 nan 4.420 nan 0.000 0.214 121 P C 0.840 178.234 177.300 0.156 0.000 1.169 121 P CA 1.849 65.041 63.100 0.153 0.000 0.908 121 P CB 0.209 31.960 31.700 0.084 0.000 0.791 122 E N -1.627 118.616 120.200 0.071 0.000 2.058 122 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 122 E C 1.960 178.497 176.600 -0.105 0.000 0.997 122 E CA 1.346 57.708 56.400 -0.064 0.000 0.801 122 E CB -1.076 28.517 29.700 -0.179 0.000 0.746 122 E HN 0.397 nan 8.360 nan 0.000 0.450 123 W N -0.371 120.990 121.300 0.102 0.000 2.388 123 W HA -0.038 4.622 4.660 -0.000 0.000 0.294 123 W C 2.012 178.616 176.519 0.142 0.000 1.212 123 W CA 0.378 57.790 57.345 0.111 0.000 1.271 123 W CB -0.366 29.167 29.460 0.121 0.000 1.126 123 W HN 0.036 nan 8.180 nan 0.000 0.535 124 F N 1.514 121.606 119.950 0.237 0.000 2.075 124 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 124 F C 2.328 178.187 175.800 0.098 0.000 1.113 124 F CA 2.259 60.353 58.000 0.155 0.000 1.218 124 F CB -0.958 38.105 39.000 0.104 0.000 0.984 124 F HN -0.156 nan 8.300 nan 0.000 0.472 125 D N -0.310 120.122 120.400 0.053 0.000 2.123 125 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 125 D C 2.340 178.571 176.300 -0.115 0.000 0.992 125 D CA 1.506 55.461 54.000 -0.074 0.000 0.833 125 D CB -0.526 40.274 40.800 0.001 0.000 0.954 125 D HN 0.434 nan 8.370 nan 0.000 0.455 126 G N 0.829 109.578 108.800 -0.085 0.000 2.408 126 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 126 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 126 G C 2.003 176.888 174.900 -0.024 0.000 1.150 126 G CA 0.269 45.316 45.100 -0.089 0.000 0.776 126 G HN 0.291 nan 8.290 nan 0.000 0.542 127 L N 0.027 121.263 121.223 0.022 0.000 2.056 127 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 127 L C 2.786 179.594 176.870 -0.103 0.000 1.078 127 L CA 1.307 56.160 54.840 0.023 0.000 0.749 127 L CB -0.323 41.785 42.059 0.082 0.000 0.901 127 L HN 0.174 nan 8.230 nan 0.000 0.433 128 K N 0.630 120.880 120.400 -0.250 0.000 2.009 128 K HA -0.205 4.114 4.320 -0.000 0.000 0.210 128 K C 2.314 178.829 176.600 -0.142 0.000 1.049 128 K CA 1.543 57.670 56.287 -0.267 0.000 0.929 128 K CB -0.019 32.242 32.500 -0.399 0.000 0.714 128 K HN 0.206 nan 8.250 nan 0.000 0.440 129 R N -0.160 120.270 120.500 -0.117 0.000 2.105 129 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 129 R C 2.330 178.601 176.300 -0.048 0.000 1.135 129 R CA 1.240 57.296 56.100 -0.073 0.000 0.967 129 R CB -0.324 29.936 30.300 -0.066 0.000 0.861 129 R HN 0.263 nan 8.270 nan 0.000 0.442 130 A N 0.955 123.754 122.820 -0.035 0.000 2.067 130 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 130 A C 2.229 179.805 177.584 -0.013 0.000 1.158 130 A CA 1.388 53.420 52.037 -0.008 0.000 0.661 130 A CB -0.285 18.730 19.000 0.026 0.000 0.801 130 A HN 0.378 nan 8.150 nan 0.000 0.452 131 A N -0.251 122.550 122.820 -0.033 0.000 2.016 131 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 131 A C 0.884 178.447 177.584 -0.034 0.000 1.162 131 A CA 0.120 52.137 52.037 -0.033 0.000 0.662 131 A CB -0.217 18.754 19.000 -0.049 0.000 0.812 131 A HN 0.580 nan 8.150 nan 0.000 0.450 132 E N -0.701 119.475 120.200 -0.039 0.000 2.465 132 E HA 0.312 4.662 4.350 -0.000 0.000 0.260 132 E C 1.122 177.706 176.600 -0.026 0.000 0.980 132 E CA 0.624 57.002 56.400 -0.035 0.000 0.927 132 E CB 0.074 29.752 29.700 -0.038 0.000 0.934 132 E HN 0.609 nan 8.360 nan 0.000 0.459 133 G N 3.436 112.221 108.800 -0.025 0.000 2.168 133 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 133 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 133 G C 0.147 175.036 174.900 -0.019 0.000 0.977 133 G CA 0.145 45.232 45.100 -0.021 0.000 0.659 133 G HN 0.451 nan 8.290 nan 0.000 0.533 134 R N -0.939 119.548 120.500 -0.021 0.000 2.668 134 R HA 0.616 4.956 4.340 -0.000 0.000 0.279 134 R C 1.181 177.466 176.300 -0.025 0.000 0.976 134 R CA -0.604 55.485 56.100 -0.018 0.000 0.978 134 R CB 1.228 31.521 30.300 -0.012 0.000 1.133 134 R HN 0.168 nan 8.270 nan 0.000 0.484 135 R N 0.571 121.054 120.500 -0.027 0.000 2.128 135 R HA 0.121 4.461 4.340 -0.000 0.000 0.211 135 R C -0.186 176.086 176.300 -0.046 0.000 1.067 135 R CA 0.712 56.789 56.100 -0.039 0.000 1.010 135 R CB 0.385 30.661 30.300 -0.040 0.000 0.922 135 R HN 0.367 nan 8.270 nan 0.000 0.457 136 L N 0.378 121.579 121.223 -0.036 0.000 2.445 136 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 136 L C -1.614 175.249 176.870 -0.012 0.000 0.974 136 L CA -0.682 54.135 54.840 -0.039 0.000 0.822 136 L CB 2.123 44.149 42.059 -0.055 0.000 1.339 136 L HN 0.032 nan 8.230 nan 0.000 0.409 137 M N 5.171 124.766 119.600 -0.009 0.000 2.197 137 M HA 0.668 5.148 4.480 -0.000 0.000 0.301 137 M C -1.918 174.396 176.300 0.023 0.000 0.987 137 M CA -0.592 54.715 55.300 0.012 0.000 0.921 137 M CB 1.696 34.292 32.600 -0.007 0.000 1.569 137 M HN 0.404 nan 8.290 nan 0.000 0.431 138 V N 6.541 126.504 119.914 0.082 0.000 2.370 138 V HA 0.434 4.554 4.120 -0.000 0.000 0.283 138 V C -0.333 175.807 176.094 0.076 0.000 1.023 138 V CA -0.613 61.764 62.300 0.128 0.000 0.857 138 V CB 1.531 33.519 31.823 0.275 0.000 0.985 138 V HN 0.808 nan 8.190 nan 0.000 0.443 139 L N 4.566 125.776 121.223 -0.022 0.000 2.265 139 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 139 L C -0.561 176.334 176.870 0.041 0.000 1.033 139 L CA -0.219 54.480 54.840 -0.235 0.000 0.814 139 L CB 1.325 43.025 42.059 -0.599 0.000 1.203 139 L HN 0.573 nan 8.230 nan 0.000 0.423 140 D N 2.948 123.441 120.400 0.155 0.000 2.440 140 D HA 0.283 4.923 4.640 -0.000 0.000 0.252 140 D C -0.192 176.229 176.300 0.202 0.000 1.180 140 D CA -0.192 53.921 54.000 0.189 0.000 0.894 140 D CB 1.358 42.286 40.800 0.212 0.000 1.111 140 D HN 0.561 nan 8.370 nan 0.000 0.544 141 T N 0.104 114.766 114.554 0.179 0.000 2.937 141 T HA 0.261 4.611 4.350 -0.000 0.000 0.283 141 T C 1.307 176.174 174.700 0.278 0.000 1.012 141 T CA -0.832 61.347 62.100 0.132 0.000 0.997 141 T CB 1.131 69.904 68.868 -0.159 0.000 1.136 141 T HN 0.145 nan 8.240 nan 0.000 0.551 142 L N 0.309 121.676 121.223 0.241 0.000 2.187 142 L HA 0.077 4.417 4.340 -0.000 0.000 0.213 142 L C 2.624 179.657 176.870 0.272 0.000 1.100 142 L CA 1.645 56.610 54.840 0.208 0.000 0.765 142 L CB -0.845 41.151 42.059 -0.105 0.000 0.904 142 L HN 0.760 nan 8.230 nan 0.000 0.437 143 R N -0.146 120.466 120.500 0.187 0.000 2.159 143 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 143 R C 1.901 178.149 176.300 -0.085 0.000 1.131 143 R CA 1.280 57.412 56.100 0.053 0.000 0.982 143 R CB -0.370 29.991 30.300 0.103 0.000 0.868 143 R HN 0.251 nan 8.270 nan 0.000 0.453 144 R N -0.828 119.665 120.500 -0.011 0.000 2.310 144 R HA 0.067 4.407 4.340 -0.000 0.000 0.202 144 R C 0.383 176.413 176.300 -0.450 0.000 0.933 144 R CA 0.406 56.363 56.100 -0.238 0.000 1.054 144 R CB 0.022 30.136 30.300 -0.310 0.000 0.985 144 R HN 0.243 nan 8.270 nan 0.000 0.489 145 F N -0.653 119.212 119.950 -0.142 0.000 2.639 145 F HA 0.160 4.687 4.527 0.000 0.000 0.302 145 F C 0.358 176.143 175.800 -0.025 0.000 1.097 145 F CA -0.500 57.426 58.000 -0.124 0.000 1.294 145 F CB 0.139 39.104 39.000 -0.059 0.000 1.027 145 F HN 0.084 nan 8.300 nan 0.000 0.550 146 H N -2.332 116.739 119.070 0.002 0.000 3.003 146 H HA 0.468 5.024 4.556 -0.000 0.000 0.327 146 H C -0.273 175.036 175.328 -0.032 0.000 1.353 146 H CA -1.234 54.807 56.048 -0.012 0.000 1.142 146 H CB 0.554 30.314 29.762 -0.003 0.000 1.864 146 H HN -0.008 nan 8.280 nan 0.000 0.529 147 I N -1.723 118.824 120.570 -0.038 0.000 3.927 147 I HA 0.409 4.579 4.170 -0.000 0.000 0.332 147 I C -0.553 175.589 176.117 0.041 0.000 1.485 147 I CA -0.462 60.790 61.300 -0.080 0.000 1.131 147 I CB 0.262 38.240 38.000 -0.036 0.000 1.092 147 I HN 0.257 nan 8.210 nan 0.000 0.410 148 E N 1.958 122.339 120.200 0.303 0.000 2.312 148 E HA 0.271 4.621 4.350 -0.000 0.000 0.259 148 E C -0.461 176.275 176.600 0.226 0.000 1.122 148 E CA -0.529 56.022 56.400 0.251 0.000 0.922 148 E CB 0.838 30.659 29.700 0.202 0.000 1.109 148 E HN 0.111 nan 8.360 nan 0.000 0.442 149 E N 1.041 121.318 120.200 0.129 0.000 2.180 149 E HA 0.018 4.368 4.350 -0.000 0.000 0.283 149 E C 0.089 176.756 176.600 0.112 0.000 1.061 149 E CA 0.268 56.729 56.400 0.100 0.000 0.861 149 E CB 0.234 29.967 29.700 0.056 0.000 1.056 149 E HN 0.299 nan 8.360 nan 0.000 0.407 150 E N 2.993 123.282 120.200 0.148 0.000 2.515 150 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 150 E C 0.261 176.894 176.600 0.054 0.000 1.071 150 E CA 0.228 56.694 56.400 0.110 0.000 0.880 150 E CB 0.210 30.015 29.700 0.176 0.000 0.828 150 E HN 0.406 nan 8.360 nan 0.000 0.540 151 N N 0.291 119.023 118.700 0.053 0.000 2.254 151 N HA 0.060 4.800 4.740 -0.000 0.000 0.190 151 N C -0.070 175.452 175.510 0.019 0.000 1.107 151 N CA 0.102 53.174 53.050 0.037 0.000 0.869 151 N CB 0.870 39.382 38.487 0.041 0.000 0.983 151 N HN -0.036 nan 8.380 nan 0.000 0.487 152 A N 1.088 123.917 122.820 0.014 0.000 2.260 152 A HA 0.341 4.661 4.320 -0.000 0.000 0.312 152 A C 1.321 178.897 177.584 -0.013 0.000 1.321 152 A CA -0.476 51.563 52.037 0.004 0.000 0.928 152 A CB 0.350 19.354 19.000 0.008 0.000 1.158 152 A HN 0.192 nan 8.150 nan 0.000 0.542 153 S N 2.674 118.367 115.700 -0.012 0.000 2.419 153 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 153 S C 1.755 176.341 174.600 -0.024 0.000 1.016 153 S CA 1.431 59.620 58.200 -0.018 0.000 0.974 153 S CB -0.483 62.711 63.200 -0.010 0.000 0.786 153 S HN 0.958 nan 8.310 nan 0.000 0.492 154 G N 2.795 111.584 108.800 -0.019 0.000 2.434 154 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 154 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 154 G C -0.644 174.237 174.900 -0.033 0.000 1.202 154 G CA 0.809 45.896 45.100 -0.021 0.000 0.788 154 G HN 0.518 nan 8.290 nan 0.000 0.539 155 P HA -0.081 nan 4.420 nan 0.000 0.215 155 P C 2.175 179.419 177.300 -0.093 0.000 1.153 155 P CA 1.204 64.275 63.100 -0.048 0.000 0.853 155 P CB -0.011 31.675 31.700 -0.025 0.000 0.788 156 M N -1.097 118.440 119.600 -0.106 0.000 2.213 156 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 156 M C 2.080 178.309 176.300 -0.118 0.000 1.062 156 M CA 1.533 56.737 55.300 -0.161 0.000 1.105 156 M CB -2.013 30.503 32.600 -0.140 0.000 1.385 156 M HN -0.109 nan 8.290 nan 0.000 0.417 157 A N 0.054 122.832 122.820 -0.070 0.000 1.902 157 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 157 A C 2.153 179.706 177.584 -0.051 0.000 1.181 157 A CA 1.563 53.572 52.037 -0.045 0.000 0.623 157 A CB -0.639 18.345 19.000 -0.027 0.000 0.818 157 A HN 0.606 nan 8.150 nan 0.000 0.443 158 Q N -0.641 119.122 119.800 -0.063 0.000 2.046 158 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 158 Q C 2.137 178.090 176.000 -0.078 0.000 0.975 158 Q CA 1.599 57.362 55.803 -0.066 0.000 0.836 158 Q CB -0.367 28.331 28.738 -0.066 0.000 0.896 158 Q HN 0.467 nan 8.270 nan 0.000 0.428 159 V N 1.011 120.856 119.914 -0.115 0.000 2.343 159 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 159 V C 2.074 178.103 176.094 -0.108 0.000 1.051 159 V CA 1.568 63.785 62.300 -0.138 0.000 1.036 159 V CB -0.362 31.279 31.823 -0.304 0.000 0.654 159 V HN 0.348 nan 8.190 nan 0.000 0.451 160 I N 0.377 120.881 120.570 -0.109 0.000 2.439 160 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 160 I C 2.569 178.696 176.117 0.017 0.000 1.139 160 I CA 1.299 62.574 61.300 -0.042 0.000 1.438 160 I CB -0.884 37.106 38.000 -0.017 0.000 1.085 160 I HN 0.388 nan 8.210 nan 0.000 0.427 161 G N 1.015 109.816 108.800 0.002 0.000 2.446 161 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 161 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 161 G C 1.819 176.754 174.900 0.058 0.000 1.168 161 G CA 0.468 45.581 45.100 0.023 0.000 0.771 161 G HN 0.268 nan 8.290 nan 0.000 0.551 162 R N -0.523 120.008 120.500 0.052 0.000 2.120 162 R HA 0.059 4.399 4.340 -0.000 0.000 0.234 162 R C 2.704 179.174 176.300 0.283 0.000 1.123 162 R CA 1.216 57.419 56.100 0.172 0.000 0.975 162 R CB -0.301 30.064 30.300 0.108 0.000 0.866 162 R HN 0.410 nan 8.270 nan 0.000 0.446 163 M N -0.075 119.619 119.600 0.157 0.000 2.200 163 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 163 M C 1.785 178.155 176.300 0.116 0.000 1.066 163 M CA 1.523 56.900 55.300 0.129 0.000 1.127 163 M CB -0.110 32.547 32.600 0.095 0.000 1.379 163 M HN 0.108 nan 8.290 nan 0.000 0.420 164 E N 0.758 121.025 120.200 0.111 0.000 2.110 164 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 164 E C 2.120 178.784 176.600 0.107 0.000 0.988 164 E CA 1.280 57.739 56.400 0.098 0.000 0.804 164 E CB -0.184 29.570 29.700 0.089 0.000 0.745 164 E HN 0.500 nan 8.360 nan 0.000 0.458 165 A N 1.260 124.162 122.820 0.136 0.000 1.902 165 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 165 A C 2.173 179.830 177.584 0.122 0.000 1.181 165 A CA 1.087 53.215 52.037 0.152 0.000 0.623 165 A CB -0.534 18.601 19.000 0.225 0.000 0.818 165 A HN 0.135 nan 8.150 nan 0.000 0.443 166 I N -0.494 120.144 120.570 0.112 0.000 2.202 166 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 166 I C 2.995 179.116 176.117 0.007 0.000 1.091 166 I CA 1.025 62.330 61.300 0.008 0.000 1.368 166 I CB -0.373 37.598 38.000 -0.048 0.000 1.058 166 I HN 0.365 nan 8.210 nan 0.000 0.410 167 A N 0.742 123.579 122.820 0.028 0.000 1.902 167 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 167 A C 2.518 180.115 177.584 0.022 0.000 1.181 167 A CA 1.892 53.938 52.037 0.016 0.000 0.623 167 A CB -0.791 18.223 19.000 0.023 0.000 0.818 167 A HN 0.437 nan 8.150 nan 0.000 0.443 168 A N -0.370 122.481 122.820 0.051 0.000 1.873 168 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 168 A C 1.903 179.510 177.584 0.039 0.000 1.186 168 A CA 2.052 54.136 52.037 0.078 0.000 0.616 168 A CB -0.617 18.474 19.000 0.152 0.000 0.823 168 A HN 0.473 nan 8.150 nan 0.000 0.442 169 D N -0.638 119.769 120.400 0.012 0.000 2.097 169 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 169 D C 2.228 178.512 176.300 -0.027 0.000 0.984 169 D CA 2.269 56.255 54.000 -0.022 0.000 0.826 169 D CB -0.097 40.692 40.800 -0.018 0.000 0.973 169 D HN 0.503 nan 8.370 nan 0.000 0.460 170 T N -4.119 110.420 114.554 -0.025 0.000 3.051 170 T HA 0.287 4.637 4.350 -0.000 0.000 0.255 170 T C 1.739 176.423 174.700 -0.027 0.000 1.085 170 T CA 0.952 63.033 62.100 -0.031 0.000 1.109 170 T CB 0.371 69.215 68.868 -0.040 0.000 0.921 170 T HN 0.216 nan 8.240 nan 0.000 0.488 171 G N 0.435 109.223 108.800 -0.020 0.000 2.179 171 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 171 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 171 G C 0.384 175.263 174.900 -0.034 0.000 0.977 171 G CA -0.022 45.063 45.100 -0.025 0.000 0.641 171 G HN 0.941 nan 8.290 nan 0.000 0.533 172 C N 2.522 121.804 119.300 -0.031 0.000 2.499 172 C HA 0.716 5.176 4.460 -0.000 0.000 0.386 172 C C 1.256 176.224 174.990 -0.037 0.000 1.293 172 C CA 0.195 59.192 59.018 -0.035 0.000 1.884 172 C CB -0.205 27.517 27.740 -0.031 0.000 2.509 172 C HN 0.550 nan 8.230 nan 0.000 0.566 173 S N 5.460 121.128 115.700 -0.054 0.000 2.580 173 S HA 0.510 4.980 4.470 -0.000 0.000 0.274 173 S C -0.294 174.277 174.600 -0.049 0.000 1.329 173 S CA -0.172 57.988 58.200 -0.066 0.000 1.036 173 S CB 0.496 63.627 63.200 -0.116 0.000 0.919 173 S HN 0.699 nan 8.310 nan 0.000 0.515 174 I N 2.315 122.867 120.570 -0.031 0.000 2.436 174 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 174 I C -1.029 175.092 176.117 0.006 0.000 1.010 174 I CA -0.683 60.617 61.300 0.000 0.000 1.098 174 I CB 1.839 39.862 38.000 0.039 0.000 1.266 174 I HN 0.234 nan 8.210 nan 0.000 0.434 175 V N 6.956 126.871 119.914 0.001 0.000 2.444 175 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 175 V C -0.554 175.569 176.094 0.050 0.000 1.022 175 V CA -0.606 61.681 62.300 -0.021 0.000 0.850 175 V CB 1.473 33.277 31.823 -0.032 0.000 0.992 175 V HN 0.512 nan 8.190 nan 0.000 0.426 176 F N 4.690 124.669 119.950 0.048 0.000 2.458 176 F HA 0.823 5.350 4.527 -0.000 0.000 0.330 176 F C -0.660 175.188 175.800 0.081 0.000 1.082 176 F CA -1.353 56.660 58.000 0.022 0.000 0.995 176 F CB 0.874 39.863 39.000 -0.018 0.000 1.170 176 F HN 0.200 nan 8.300 nan 0.000 0.478 177 L N 2.952 124.349 121.223 0.291 0.000 2.357 177 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 177 L C -0.927 176.125 176.870 0.303 0.000 1.080 177 L CA -0.681 54.277 54.840 0.197 0.000 0.803 177 L CB 1.236 43.358 42.059 0.105 0.000 1.174 177 L HN 0.809 nan 8.230 nan 0.000 0.443 178 H N 1.297 120.434 119.070 0.112 0.000 2.759 178 H HA 0.359 4.915 4.556 -0.000 0.000 0.354 178 H C -0.819 174.542 175.328 0.054 0.000 1.074 178 H CA -0.599 55.517 56.048 0.113 0.000 1.226 178 H CB 1.075 31.006 29.762 0.282 0.000 1.648 178 H HN 0.403 nan 8.280 nan 0.000 0.529 179 H N 3.466 122.287 119.070 -0.416 0.000 2.864 179 H HA 0.424 4.980 4.556 -0.000 0.000 0.281 179 H C 0.208 175.229 175.328 -0.512 0.000 1.093 179 H CA 0.418 56.278 56.048 -0.313 0.000 1.453 179 H CB 0.319 29.982 29.762 -0.167 0.000 1.462 179 H HN 0.723 nan 8.280 nan 0.000 0.480 202 L N 0.424 121.621 121.223 -0.044 0.000 2.044 202 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 202 L C 2.659 179.553 176.870 0.039 0.000 1.075 202 L CA 2.481 57.303 54.840 -0.030 0.000 0.747 202 L CB -0.651 41.328 42.059 -0.134 0.000 0.903 202 L HN 0.719 nan 8.230 nan 0.000 0.435 203 V N -0.002 119.926 119.914 0.024 0.000 2.392 203 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 203 V C 1.787 177.893 176.094 0.021 0.000 1.059 203 V CA 2.364 64.681 62.300 0.028 0.000 1.051 203 V CB -0.397 31.439 31.823 0.021 0.000 0.658 203 V HN 0.508 nan 8.190 nan 0.000 0.455 204 D N -0.332 120.078 120.400 0.017 0.000 2.219 204 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 204 D C 2.055 178.366 176.300 0.019 0.000 0.970 204 D CA 1.033 55.040 54.000 0.012 0.000 0.851 204 D CB -0.191 40.614 40.800 0.007 0.000 0.943 204 D HN 0.459 nan 8.370 nan 0.000 0.488 205 N N 0.251 118.969 118.700 0.030 0.000 2.124 205 N HA -0.043 4.697 4.740 -0.000 0.000 0.189 205 N C 0.524 176.069 175.510 0.059 0.000 1.050 205 N CA 0.370 53.444 53.050 0.039 0.000 0.848 205 N CB 0.058 38.570 38.487 0.041 0.000 1.027 205 N HN 0.052 nan 8.380 nan 0.000 0.435 206 I N 1.969 122.593 120.570 0.090 0.000 2.993 206 I HA -0.151 4.019 4.170 -0.000 0.000 0.301 206 I C 1.677 177.840 176.117 0.077 0.000 1.229 206 I CA 0.789 62.152 61.300 0.105 0.000 1.435 206 I CB 0.084 38.151 38.000 0.111 0.000 1.328 206 I HN 0.206 nan 8.210 nan 0.000 0.584 207 R N 2.858 123.420 120.500 0.104 0.000 2.254 207 R HA 0.051 4.391 4.340 -0.000 0.000 0.193 207 R C -0.300 176.089 176.300 0.149 0.000 0.929 207 R CA 0.186 56.341 56.100 0.091 0.000 1.038 207 R CB 0.411 30.764 30.300 0.089 0.000 1.009 207 R HN 0.682 nan 8.270 nan 0.000 0.512 208 W N 1.662 122.943 121.300 -0.032 0.000 2.600 208 W HA 0.331 4.991 4.660 -0.000 0.000 0.325 208 W C -1.195 175.274 176.519 -0.082 0.000 1.034 208 W CA -0.447 56.868 57.345 -0.049 0.000 1.226 208 W CB 1.315 30.756 29.460 -0.031 0.000 1.379 208 W HN -0.238 nan 8.180 nan 0.000 0.466 209 Q N 4.385 123.814 119.800 -0.618 0.000 2.289 209 Q HA 0.451 4.791 4.340 -0.000 0.000 0.270 209 Q C -1.038 174.404 176.000 -0.929 0.000 1.038 209 Q CA -0.372 55.062 55.803 -0.615 0.000 0.812 209 Q CB 2.277 30.860 28.738 -0.258 0.000 1.300 209 Q HN 0.586 nan 8.270 nan 0.000 0.427 210 S N 2.015 117.203 115.700 -0.853 0.000 2.638 210 S HA 0.836 5.306 4.470 -0.000 0.000 0.302 210 S C -1.007 173.441 174.600 -0.253 0.000 1.096 210 S CA -0.532 57.242 58.200 -0.710 0.000 0.953 210 S CB 1.299 64.117 63.200 -0.638 0.000 1.107 210 S HN 0.581 nan 8.310 nan 0.000 0.503 211 Y N -0.835 119.375 120.300 -0.151 0.000 2.609 211 Y HA 0.890 5.440 4.550 -0.000 0.000 0.342 211 Y C -1.676 174.313 175.900 0.147 0.000 1.058 211 Y CA -1.784 56.311 58.100 -0.008 0.000 1.055 211 Y CB 0.966 39.384 38.460 -0.071 0.000 1.292 211 Y HN 0.718 nan 8.280 nan 0.000 0.476 212 L N 2.733 124.185 121.223 0.382 0.000 2.470 212 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 212 L C -1.181 175.859 176.870 0.284 0.000 0.964 212 L CA -0.324 54.716 54.840 0.334 0.000 0.839 212 L CB 2.220 44.424 42.059 0.242 0.000 1.276 212 L HN 0.979 nan 8.230 nan 0.000 0.403 213 S N 1.514 117.367 115.700 0.254 0.000 2.548 213 S HA 0.685 5.155 4.470 -0.000 0.000 0.276 213 S C -0.686 174.030 174.600 0.193 0.000 1.129 213 S CA -0.753 57.553 58.200 0.178 0.000 0.931 213 S CB 1.525 64.792 63.200 0.112 0.000 1.068 213 S HN 0.495 nan 8.310 nan 0.000 0.480 214 S N 3.402 119.206 115.700 0.174 0.000 2.533 214 S HA 0.198 4.668 4.470 -0.000 0.000 0.282 214 S C 0.424 175.167 174.600 0.238 0.000 1.304 214 S CA -0.519 57.801 58.200 0.199 0.000 1.063 214 S CB 0.144 63.424 63.200 0.135 0.000 0.881 214 S HN 0.827 nan 8.310 nan 0.000 0.493 215 M N 4.061 123.861 119.600 0.333 0.000 2.245 215 M HA -0.002 4.478 4.480 -0.000 0.000 0.335 215 M C 0.490 176.914 176.300 0.206 0.000 1.155 215 M CA 0.398 55.904 55.300 0.342 0.000 1.055 215 M CB 0.189 32.949 32.600 0.268 0.000 1.670 215 M HN 0.809 nan 8.290 nan 0.000 0.447 216 T N 1.271 115.940 114.554 0.192 0.000 2.937 216 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 216 T C 0.904 175.664 174.700 0.099 0.000 1.012 216 T CA -0.595 61.583 62.100 0.129 0.000 0.997 216 T CB 1.385 70.323 68.868 0.118 0.000 1.136 216 T HN 0.734 nan 8.240 nan 0.000 0.551 217 S N 0.741 116.485 115.700 0.073 0.000 2.365 217 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 217 S C 2.544 177.176 174.600 0.052 0.000 1.037 217 S CA 1.550 59.781 58.200 0.052 0.000 1.060 217 S CB -1.244 61.979 63.200 0.039 0.000 0.974 217 S HN 0.926 nan 8.310 nan 0.000 0.427 218 A N 1.526 124.381 122.820 0.058 0.000 1.903 218 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 218 A C 2.015 179.650 177.584 0.084 0.000 1.191 218 A CA 1.964 54.033 52.037 0.054 0.000 0.638 218 A CB -0.758 18.275 19.000 0.056 0.000 0.823 218 A HN 0.638 nan 8.150 nan 0.000 0.451 219 E N -0.519 119.774 120.200 0.155 0.000 2.150 219 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 219 E C 1.981 178.689 176.600 0.180 0.000 0.985 219 E CA 0.765 57.333 56.400 0.280 0.000 0.814 219 E CB -0.270 29.658 29.700 0.380 0.000 0.752 219 E HN 0.622 nan 8.360 nan 0.000 0.466 220 A N 1.201 124.058 122.820 0.062 0.000 2.239 220 A HA -0.101 4.219 4.320 -0.000 0.000 0.209 220 A C 0.660 178.235 177.584 -0.016 0.000 1.171 220 A CA 0.589 52.613 52.037 -0.021 0.000 0.768 220 A CB -0.053 18.939 19.000 -0.013 0.000 0.790 220 A HN 0.104 nan 8.150 nan 0.000 0.478 221 E N -0.814 119.387 120.200 0.002 0.000 4.129 221 E HA 0.249 4.599 4.350 -0.000 0.000 0.222 221 E C -0.515 176.023 176.600 -0.104 0.000 1.179 221 E CA -0.001 56.374 56.400 -0.041 0.000 1.334 221 E CB 0.398 30.079 29.700 -0.030 0.000 1.202 221 E HN 0.624 nan 8.360 nan 0.000 0.428 222 E N -0.872 119.222 120.200 -0.177 0.000 2.521 222 E HA 0.033 4.383 4.350 -0.000 0.000 0.199 222 E C 0.350 176.550 176.600 -0.665 0.000 1.006 222 E CA 0.131 56.236 56.400 -0.491 0.000 1.630 222 E CB 0.394 29.660 29.700 -0.723 0.000 2.725 222 E HN 0.260 nan 8.360 nan 0.000 1.103 223 W N 0.883 122.093 121.300 -0.151 0.000 2.873 223 W HA 0.532 5.192 4.660 0.000 0.000 0.282 223 W C 1.056 177.460 176.519 -0.192 0.000 1.118 223 W CA 0.463 57.703 57.345 -0.174 0.000 1.480 223 W CB 1.111 30.404 29.460 -0.278 0.000 0.954 223 W HN 0.227 nan 8.180 nan 0.000 0.591 224 G N 0.169 108.970 108.800 0.002 0.000 2.384 224 G HA2 0.307 4.267 3.960 -0.000 0.000 0.150 224 G HA3 0.307 4.267 3.960 -0.000 0.000 0.150 224 G C 0.181 175.013 174.900 -0.113 0.000 1.269 224 G CA 0.742 45.805 45.100 -0.062 0.000 1.094 224 G HN 0.974 nan 8.290 nan 0.000 0.467 225 V N -2.221 117.610 119.914 -0.139 0.000 1.992 225 V HA 0.208 4.328 4.120 -0.000 0.000 0.260 225 V C -0.588 175.465 176.094 -0.068 0.000 1.190 225 V CA 2.404 64.621 62.300 -0.140 0.000 2.809 225 V CB -1.143 30.485 31.823 -0.325 0.000 1.189 225 V HN 3.021 nan 8.190 nan 0.000 0.272 226 D N -1.915 118.466 120.400 -0.031 0.000 2.671 226 D HA 0.534 5.174 4.640 -0.000 0.000 0.273 226 D C -1.023 175.303 176.300 0.042 0.000 1.264 226 D CA -0.028 53.975 54.000 0.004 0.000 0.788 226 D CB 0.865 41.674 40.800 0.015 0.000 1.324 226 D HN 0.887 nan 8.370 nan 0.000 0.424 227 D N -0.706 119.721 120.400 0.045 0.000 2.335 227 D HA 0.275 4.915 4.640 -0.000 0.000 0.236 227 D C 0.687 177.043 176.300 0.093 0.000 1.297 227 D CA 1.348 55.387 54.000 0.065 0.000 0.906 227 D CB 0.215 41.043 40.800 0.048 0.000 1.164 227 D HN 0.765 nan 8.370 nan 0.000 0.469 228 D N -1.554 118.906 120.400 0.100 0.000 2.554 228 D HA -0.226 4.414 4.640 -0.000 0.000 0.178 228 D C 0.619 177.049 176.300 0.217 0.000 1.054 228 D CA 1.434 55.508 54.000 0.123 0.000 1.052 228 D CB -0.453 40.408 40.800 0.102 0.000 1.112 228 D HN 0.313 nan 8.370 nan 0.000 0.448 229 Q N -1.123 118.828 119.800 0.251 0.000 2.185 229 Q HA 0.189 4.529 4.340 -0.000 0.000 0.234 229 Q C 1.776 178.070 176.000 0.489 0.000 0.819 229 Q CA 0.551 56.619 55.803 0.442 0.000 0.961 229 Q CB 0.325 29.253 28.738 0.315 0.000 1.140 229 Q HN 0.671 nan 8.270 nan 0.000 0.492 230 R N 1.206 121.873 120.500 0.277 0.000 2.293 230 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 230 R C 1.236 177.696 176.300 0.267 0.000 1.091 230 R CA 1.077 57.321 56.100 0.241 0.000 1.004 230 R CB -0.338 30.037 30.300 0.124 0.000 0.865 230 R HN -0.005 nan 8.270 nan 0.000 0.469 231 R N -0.685 119.911 120.500 0.159 0.000 2.334 231 R HA 0.183 4.523 4.340 -0.000 0.000 0.220 231 R C 0.260 176.451 176.300 -0.181 0.000 0.917 231 R CA 0.398 56.480 56.100 -0.031 0.000 1.073 231 R CB -0.500 29.695 30.300 -0.174 0.000 1.056 231 R HN 0.192 nan 8.270 nan 0.000 0.506 232 F N -0.279 119.744 119.950 0.122 0.000 2.664 232 F HA 0.425 4.952 4.527 -0.000 0.000 0.303 232 F C -0.328 175.242 175.800 -0.382 0.000 1.092 232 F CA -0.646 57.270 58.000 -0.141 0.000 1.305 232 F CB 0.379 39.208 39.000 -0.285 0.000 1.054 232 F HN -0.154 nan 8.300 nan 0.000 0.565 233 F N -0.292 119.803 119.950 0.242 0.000 2.576 233 F HA 0.666 5.193 4.527 0.000 0.000 0.313 233 F C -0.293 175.704 175.800 0.328 0.000 1.078 233 F CA -1.888 56.270 58.000 0.263 0.000 0.921 233 F CB 1.827 40.897 39.000 0.117 0.000 1.232 233 F HN -0.352 nan 8.300 nan 0.000 0.459 234 V N -0.175 120.114 119.914 0.626 0.000 3.012 234 V HA 0.759 4.879 4.120 -0.000 0.000 0.307 234 V C -1.251 175.058 176.094 0.357 0.000 1.166 234 V CA -1.343 61.243 62.300 0.476 0.000 0.974 234 V CB 2.086 34.105 31.823 0.327 0.000 1.040 234 V HN 0.845 nan 8.190 nan 0.000 0.428 235 R N 2.563 123.071 120.500 0.014 0.000 2.514 235 R HA 0.799 5.139 4.340 -0.000 0.000 0.301 235 R C -1.544 174.716 176.300 -0.065 0.000 0.962 235 R CA -0.438 55.379 56.100 -0.473 0.000 0.882 235 R CB 2.067 31.683 30.300 -1.139 0.000 1.143 235 R HN 0.736 nan 8.270 nan 0.000 0.452 236 F N 1.133 120.870 119.950 -0.356 0.000 2.507 236 F HA 0.807 5.334 4.527 -0.000 0.000 0.327 236 F C -0.400 175.106 175.800 -0.489 0.000 1.068 236 F CA -0.512 57.305 58.000 -0.305 0.000 0.965 236 F CB 2.392 41.398 39.000 0.010 0.000 1.192 236 F HN 0.861 nan 8.300 nan 0.000 0.476 237 G N 2.441 110.161 108.800 -1.799 0.000 2.519 237 G HA2 0.440 4.400 3.960 -0.000 0.000 0.292 237 G HA3 0.440 4.400 3.960 -0.000 0.000 0.292 237 G C -2.456 171.600 174.900 -1.407 0.000 1.507 237 G CA -0.793 43.503 45.100 -1.341 0.000 0.806 237 G HN 0.580 nan 8.290 nan 0.000 0.523 238 V N 1.770 121.259 119.914 -0.708 0.000 2.353 238 V HA 0.337 4.457 4.120 -0.000 0.000 0.264 238 V C 1.518 177.405 176.094 -0.345 0.000 1.049 238 V CA 0.702 62.618 62.300 -0.641 0.000 0.896 238 V CB 0.920 32.469 31.823 -0.456 0.000 1.025 238 V HN 0.934 nan 8.190 nan 0.000 0.475 239 S N 4.259 119.801 115.700 -0.264 0.000 2.461 239 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 239 S C 0.704 175.227 174.600 -0.128 0.000 1.005 239 S CA 0.732 58.922 58.200 -0.017 0.000 0.942 239 S CB -0.039 63.244 63.200 0.139 0.000 0.776 239 S HN 0.746 nan 8.310 nan 0.000 0.514 240 K N -0.294 119.952 120.400 -0.257 0.000 2.561 240 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 240 K C -1.628 174.838 176.600 -0.223 0.000 0.942 240 K CA -0.320 55.851 56.287 -0.194 0.000 0.818 240 K CB 1.567 33.984 32.500 -0.139 0.000 1.306 240 K HN 0.165 nan 8.250 nan 0.000 0.435 241 A N 2.526 125.285 122.820 -0.102 0.000 2.599 241 A HA 0.481 4.801 4.320 -0.000 0.000 0.290 241 A C -1.097 176.444 177.584 -0.072 0.000 1.101 241 A CA -0.728 51.312 52.037 0.006 0.000 0.674 241 A CB 1.463 20.521 19.000 0.098 0.000 1.277 241 A HN 0.815 nan 8.150 nan 0.000 0.419 242 N N -1.324 117.270 118.700 -0.176 0.000 2.143 242 N HA 0.242 4.982 4.740 -0.000 0.000 0.222 242 N C -1.376 173.719 175.510 -0.691 0.000 1.264 242 N CA 0.645 53.393 53.050 -0.504 0.000 0.897 242 N CB 0.899 38.919 38.487 -0.778 0.000 1.092 242 N HN 0.593 nan 8.380 nan 0.000 0.516 243 Y N -0.073 120.320 120.300 0.155 0.000 2.644 243 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 243 Y C 0.763 176.765 175.900 0.169 0.000 1.119 243 Y CA -0.789 57.422 58.100 0.186 0.000 1.060 243 Y CB 1.073 39.691 38.460 0.264 0.000 1.294 243 Y HN 0.035 nan 8.280 nan 0.000 0.472 244 G N 0.231 109.227 108.800 0.328 0.000 2.814 244 G HA2 0.303 4.263 3.960 -0.000 0.000 0.677 244 G HA3 0.303 4.263 3.960 -0.000 0.000 0.677 244 G C -0.673 174.257 174.900 0.050 0.000 1.429 244 G CA -0.653 44.501 45.100 0.089 0.000 0.868 244 G HN 1.235 nan 8.290 nan 0.000 0.553 245 A N 1.068 123.891 122.820 0.005 0.000 2.388 245 A HA 0.720 5.040 4.320 -0.000 0.000 0.257 245 A C -1.336 176.269 177.584 0.036 0.000 1.095 245 A CA -0.424 51.627 52.037 0.023 0.000 0.791 245 A CB -0.142 18.867 19.000 0.016 0.000 1.029 245 A HN 0.774 nan 8.150 nan 0.000 0.489 246 P HA 0.041 nan 4.420 nan 0.000 0.260 246 P C -0.812 176.530 177.300 0.069 0.000 1.172 246 P CA 0.535 63.660 63.100 0.040 0.000 0.760 246 P CB 0.017 31.723 31.700 0.009 0.000 0.773 247 F N 3.640 123.541 119.950 -0.082 0.000 2.411 247 F HA 0.505 5.032 4.527 -0.000 0.000 0.355 247 F C 0.234 175.956 175.800 -0.129 0.000 1.117 247 F CA -0.860 57.081 58.000 -0.099 0.000 1.139 247 F CB 0.541 39.470 39.000 -0.119 0.000 1.120 247 F HN 0.332 nan 8.300 nan 0.000 0.493 248 A N 5.010 127.474 122.820 -0.593 0.000 2.450 248 A HA 0.220 4.540 4.320 -0.000 0.000 0.255 248 A C -0.234 177.003 177.584 -0.578 0.000 1.096 248 A CA -0.656 51.102 52.037 -0.465 0.000 0.778 248 A CB -0.192 18.592 19.000 -0.360 0.000 1.031 248 A HN 0.728 nan 8.150 nan 0.000 0.494 249 D N 1.526 121.710 120.400 -0.359 0.000 2.525 249 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 249 D C 0.515 176.514 176.300 -0.502 0.000 1.137 249 D CA 1.129 54.890 54.000 -0.398 0.000 0.868 249 D CB 0.366 40.982 40.800 -0.307 0.000 1.180 249 D HN 0.492 nan 8.370 nan 0.000 0.465 250 R N 1.388 121.548 120.500 -0.566 0.000 2.832 250 R HA 0.534 4.874 4.340 -0.000 0.000 0.271 250 R C -0.688 175.101 176.300 -0.853 0.000 0.996 250 R CA -0.887 54.833 56.100 -0.632 0.000 0.977 250 R CB 1.563 31.506 30.300 -0.595 0.000 1.168 250 R HN 0.413 nan 8.270 nan 0.000 0.482 251 W N 1.230 122.188 121.300 -0.569 0.000 2.627 251 W HA 0.490 5.150 4.660 -0.000 0.000 0.339 251 W C -0.686 175.590 176.519 -0.405 0.000 1.058 251 W CA -0.326 56.781 57.345 -0.397 0.000 1.223 251 W CB 1.234 30.534 29.460 -0.268 0.000 1.389 251 W HN 0.339 nan 8.180 nan 0.000 0.541 252 F N 2.020 122.219 119.950 0.415 0.000 2.569 252 F HA 0.425 4.952 4.527 0.000 0.000 0.312 252 F C 0.106 176.020 175.800 0.189 0.000 1.109 252 F CA -1.424 56.709 58.000 0.221 0.000 0.919 252 F CB 1.905 40.965 39.000 0.102 0.000 1.211 252 F HN 0.082 nan 8.300 nan 0.000 0.446 253 R N 2.947 123.607 120.500 0.266 0.000 2.265 253 R HA 0.384 4.724 4.340 -0.000 0.000 0.319 253 R C -0.360 175.996 176.300 0.093 0.000 1.006 253 R CA -0.765 55.319 56.100 -0.027 0.000 0.880 253 R CB 1.104 31.390 30.300 -0.024 0.000 1.077 253 R HN 0.753 nan 8.270 nan 0.000 0.454 254 R N 4.408 124.950 120.500 0.070 0.000 2.351 254 R HA 0.076 4.416 4.340 -0.000 0.000 0.321 254 R C -0.273 176.202 176.300 0.292 0.000 1.182 254 R CA 0.033 56.218 56.100 0.141 0.000 1.011 254 R CB -0.034 30.328 30.300 0.103 0.000 1.048 254 R HN 0.721 nan 8.270 nan 0.000 0.490 255 H N 1.144 120.239 119.070 0.042 0.000 2.136 255 H HA 0.055 4.611 4.556 -0.000 0.000 0.311 255 H C -0.095 175.294 175.328 0.101 0.000 1.737 255 H CA -0.947 55.142 56.048 0.070 0.000 1.439 255 H CB 0.598 30.414 29.762 0.090 0.000 1.733 255 H HN 0.520 nan 8.280 nan 0.000 0.637 256 D N -0.335 120.215 120.400 0.250 0.000 2.443 256 D HA 0.030 4.670 4.640 -0.000 0.000 0.239 256 D C 1.226 177.623 176.300 0.162 0.000 1.136 256 D CA 1.223 55.331 54.000 0.180 0.000 0.879 256 D CB 0.939 41.827 40.800 0.147 0.000 1.195 256 D HN 0.874 nan 8.370 nan 0.000 0.443 257 G N 1.436 110.315 108.800 0.132 0.000 2.189 257 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 257 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 257 G C 1.068 176.014 174.900 0.077 0.000 0.975 257 G CA 0.573 45.741 45.100 0.114 0.000 0.644 257 G HN 1.269 nan 8.290 nan 0.000 0.537 258 G N -2.266 106.577 108.800 0.072 0.000 2.232 258 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.226 258 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.226 258 G C 0.741 175.626 174.900 -0.025 0.000 0.996 258 G CA 0.540 45.658 45.100 0.030 0.000 0.626 258 G HN 1.699 nan 8.290 nan 0.000 0.509 259 V N 1.961 121.845 119.914 -0.050 0.000 2.872 259 V HA 0.200 4.320 4.120 -0.000 0.000 0.302 259 V C 1.140 177.072 176.094 -0.269 0.000 1.166 259 V CA 0.976 63.157 62.300 -0.198 0.000 1.298 259 V CB 0.793 32.435 31.823 -0.301 0.000 0.894 259 V HN 0.417 nan 8.190 nan 0.000 0.509 260 L N 5.825 126.822 121.223 -0.377 0.000 2.334 260 L HA 0.688 5.028 4.340 -0.000 0.000 0.276 260 L C -0.022 176.534 176.870 -0.525 0.000 1.014 260 L CA -0.610 53.974 54.840 -0.426 0.000 0.815 260 L CB 1.597 43.344 42.059 -0.520 0.000 1.268 260 L HN 0.613 nan 8.230 nan 0.000 0.428 261 K N 2.014 122.172 120.400 -0.403 0.000 2.532 261 K HA 0.371 4.691 4.320 -0.000 0.000 0.265 261 K C -2.241 174.454 176.600 0.159 0.000 0.948 261 K CA -1.667 54.478 56.287 -0.237 0.000 0.842 261 K CB 2.366 34.647 32.500 -0.365 0.000 1.392 261 K HN 0.075 nan 8.250 nan 0.000 0.436 262 P HA -0.337 nan 4.420 nan 0.000 0.209 262 P C -0.060 177.429 177.300 0.314 0.000 1.167 262 P CA 2.178 65.504 63.100 0.377 0.000 0.941 262 P CB 0.043 31.879 31.700 0.226 0.000 0.787 263 A N 0.000 122.964 122.820 0.239 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 52.186 52.037 0.248 0.000 0.836 263 A CB 0.000 19.177 19.000 0.295 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486