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 2q4a_1_A DATA FIRST_RESID 4 DATA SEQUENCE LLLVETPIPQ QKHYESKPFP AVISPPXXXX XXPALSLPLF TQTIKTQKHY DATA SEQUENCE LDSLLHESGA VLFRGFPVNS ADDFNDVVEA FGFDELPYVG GAAPRTSVVG DATA SEQUENCE RVFTANESPP DQKIPFHHEM AQVREFPSKL FFYCEIEPKC GGETPIVLSH DATA SEQUENCE VVYERMKDKH PEFVQRLEEH GLLYVRVLGE DDDPSSPIGR GWKSTFLTHD DATA SEQUENCE KNLAEQRAVD LGMKLEWTED GGAKTVMGPI PAIKYDESRN RKVWFNSMVA DATA SEQUENCE AYTGWEDKRN DPRKAVTFGD GKPLPADIVH DCLRILEEEC VAVPWQRGDV DATA SEQUENCE LLIDNWAVLH SRRPFDPPRR VLASLCK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.912 176.870 0.070 0.000 1.165 4 L CA 0.000 54.883 54.840 0.072 0.000 0.813 4 L CB 0.000 42.132 42.059 0.122 0.000 0.961 5 L N -0.379 120.910 121.223 0.110 0.000 3.170 5 L HA 0.525 4.866 4.340 0.002 0.000 0.286 5 L C -1.974 175.008 176.870 0.187 0.000 1.006 5 L CA -0.568 54.331 54.840 0.099 0.000 0.993 5 L CB 1.886 43.980 42.059 0.059 0.000 1.549 5 L HN 0.384 nan 8.230 nan 0.000 0.387 6 L N 1.159 122.476 121.223 0.158 0.000 2.401 6 L HA 0.777 5.118 4.340 0.002 0.000 0.266 6 L C -1.405 175.579 176.870 0.191 0.000 0.991 6 L CA -0.902 54.105 54.840 0.279 0.000 0.818 6 L CB 2.207 44.450 42.059 0.305 0.000 1.321 6 L HN 0.150 nan 8.230 nan 0.000 0.413 7 V N 1.256 121.316 119.914 0.244 0.000 2.577 7 V HA 0.258 4.379 4.120 0.002 0.000 0.303 7 V C -0.344 175.874 176.094 0.207 0.000 1.042 7 V CA -0.789 61.613 62.300 0.170 0.000 0.872 7 V CB 2.034 33.918 31.823 0.102 0.000 0.998 7 V HN 0.687 nan 8.190 nan 0.000 0.423 8 E N 2.781 123.100 120.200 0.197 0.000 2.217 8 E HA 0.352 4.704 4.350 0.002 0.000 0.279 8 E C -0.430 176.246 176.600 0.126 0.000 1.068 8 E CA 0.029 56.544 56.400 0.191 0.000 0.882 8 E CB 0.857 30.679 29.700 0.203 0.000 1.039 8 E HN 0.680 nan 8.360 nan 0.000 0.418 9 T N 4.338 118.955 114.554 0.105 0.000 2.887 9 T HA 0.420 4.771 4.350 0.002 0.000 0.288 9 T C -2.446 172.286 174.700 0.055 0.000 1.021 9 T CA -1.766 60.376 62.100 0.069 0.000 1.000 9 T CB 1.739 70.639 68.868 0.053 0.000 1.034 9 T HN 0.202 nan 8.240 nan 0.000 0.467 10 P HA 0.634 nan 4.420 nan 0.000 0.281 10 P C -0.881 176.433 177.300 0.024 0.000 1.249 10 P CA -0.681 62.450 63.100 0.052 0.000 0.810 10 P CB 0.511 32.243 31.700 0.054 0.000 1.008 11 I N -2.125 118.453 120.570 0.015 0.000 3.006 11 I HA 0.528 4.699 4.170 0.002 0.000 0.306 11 I C -2.287 173.827 176.117 -0.005 0.000 1.250 11 I CA -2.781 58.512 61.300 -0.011 0.000 0.996 11 I CB 1.884 39.858 38.000 -0.044 0.000 1.261 11 I HN 0.058 nan 8.210 nan 0.000 0.442 12 P HA -0.134 nan 4.420 nan 0.000 0.213 12 P C 1.161 178.450 177.300 -0.017 0.000 1.170 12 P CA 1.574 64.670 63.100 -0.007 0.000 0.898 12 P CB 0.111 31.802 31.700 -0.014 0.000 0.787 13 Q N 0.038 119.811 119.800 -0.046 0.000 2.096 13 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 13 Q C 1.032 176.985 176.000 -0.080 0.000 0.982 13 Q CA 1.010 56.776 55.803 -0.061 0.000 0.850 13 Q CB -1.129 27.555 28.738 -0.090 0.000 0.901 13 Q HN 0.543 nan 8.270 nan 0.000 0.422 14 Q N 0.977 120.706 119.800 -0.119 0.000 2.354 14 Q HA -0.013 4.328 4.340 0.002 0.000 0.310 14 Q C -0.568 175.293 176.000 -0.233 0.000 1.104 14 Q CA 0.565 56.255 55.803 -0.189 0.000 0.968 14 Q CB 0.414 29.023 28.738 -0.216 0.000 1.251 14 Q HN -0.007 nan 8.270 nan 0.000 0.411 15 K N 0.805 121.056 120.400 -0.249 0.000 2.316 15 K HA 0.524 4.845 4.320 0.002 0.000 0.234 15 K C -0.703 175.486 176.600 -0.685 0.000 1.054 15 K CA -0.961 55.138 56.287 -0.313 0.000 0.879 15 K CB 1.415 33.869 32.500 -0.076 0.000 1.252 15 K HN 0.591 nan 8.250 nan 0.000 0.471 16 H N 0.193 119.098 119.070 -0.275 0.000 2.806 16 H HA 0.316 4.873 4.556 0.002 0.000 0.367 16 H C -1.350 173.664 175.328 -0.523 0.000 1.136 16 H CA -0.593 55.336 56.048 -0.199 0.000 1.178 16 H CB 1.400 31.102 29.762 -0.100 0.000 1.718 16 H HN 0.484 nan 8.280 nan 0.000 0.540 17 Y N 0.404 120.785 120.300 0.135 0.000 2.354 17 Y HA 0.068 4.619 4.550 0.002 0.000 0.330 17 Y C 0.238 176.185 175.900 0.080 0.000 1.011 17 Y CA -0.989 57.157 58.100 0.077 0.000 1.099 17 Y CB 1.405 39.885 38.460 0.034 0.000 1.179 17 Y HN 0.746 nan 8.280 nan 0.000 0.442 18 E N 1.169 121.474 120.200 0.176 0.000 2.183 18 E HA -0.338 4.013 4.350 0.002 0.000 0.196 18 E C -0.081 176.585 176.600 0.109 0.000 1.364 18 E CA 0.790 57.261 56.400 0.119 0.000 0.700 18 E CB -1.971 27.796 29.700 0.112 0.000 1.106 18 E HN 0.759 nan 8.360 nan 0.000 0.347 19 S N -1.485 114.275 115.700 0.100 0.000 3.380 19 S HA -0.209 4.263 4.470 0.002 0.000 0.300 19 S C -0.037 174.648 174.600 0.143 0.000 1.255 19 S CA 1.650 59.906 58.200 0.094 0.000 0.963 19 S CB -0.550 62.688 63.200 0.062 0.000 1.106 19 S HN 0.540 nan 8.310 nan 0.000 0.629 20 K N 1.112 121.625 120.400 0.187 0.000 2.307 20 K HA 0.485 4.806 4.320 0.002 0.000 0.263 20 K C -2.870 173.879 176.600 0.248 0.000 0.973 20 K CA -2.381 54.025 56.287 0.197 0.000 0.846 20 K CB 1.207 33.806 32.500 0.165 0.000 1.100 20 K HN 0.046 nan 8.250 nan 0.000 0.438 21 P HA 0.126 nan 4.420 nan 0.000 0.271 21 P C -0.838 176.551 177.300 0.148 0.000 1.218 21 P CA -0.173 62.987 63.100 0.099 0.000 0.780 21 P CB 0.299 32.063 31.700 0.107 0.000 0.901 22 F N 4.817 124.706 119.950 -0.102 0.000 2.659 22 F HA 0.458 4.986 4.527 0.003 0.000 0.342 22 F C -2.774 172.987 175.800 -0.065 0.000 1.168 22 F CA -2.819 55.176 58.000 -0.009 0.000 1.003 22 F CB 1.624 40.718 39.000 0.158 0.000 1.267 22 F HN 0.165 nan 8.300 nan 0.000 0.463 23 P HA 0.418 nan 4.420 nan 0.000 0.281 23 P C -1.134 176.056 177.300 -0.183 0.000 1.281 23 P CA -0.490 62.336 63.100 -0.456 0.000 0.811 23 P CB 1.477 32.866 31.700 -0.519 0.000 1.154 24 A N 0.649 123.412 122.820 -0.096 0.000 2.371 24 A HA 0.477 4.799 4.320 0.002 0.000 0.257 24 A C -0.218 177.311 177.584 -0.092 0.000 1.089 24 A CA -0.314 51.699 52.037 -0.040 0.000 0.794 24 A CB -0.090 18.911 19.000 0.001 0.000 1.029 24 A HN 0.331 nan 8.150 nan 0.000 0.488 25 V N 3.665 123.562 119.914 -0.030 0.000 2.487 25 V HA 0.366 4.488 4.120 0.002 0.000 0.298 25 V C -0.583 175.559 176.094 0.078 0.000 1.028 25 V CA -0.527 61.755 62.300 -0.031 0.000 0.860 25 V CB 1.465 33.270 31.823 -0.029 0.000 0.991 25 V HN 0.687 nan 8.190 nan 0.000 0.427 26 I N 3.563 124.215 120.570 0.136 0.000 2.362 26 I HA 0.589 4.760 4.170 0.002 0.000 0.289 26 I C 0.240 176.630 176.117 0.456 0.000 0.994 26 I CA 0.295 61.819 61.300 0.374 0.000 1.158 26 I CB 1.511 39.904 38.000 0.655 0.000 1.315 26 I HN 0.620 nan 8.210 nan 0.000 0.451 27 S N 7.470 123.344 115.700 0.290 0.000 2.667 27 S HA 0.676 5.147 4.470 0.002 0.000 0.292 27 S C -2.605 171.950 174.600 -0.075 0.000 1.126 27 S CA -1.129 57.093 58.200 0.037 0.000 0.881 27 S CB 2.744 65.923 63.200 -0.036 0.000 1.132 27 S HN 0.397 nan 8.310 nan 0.000 0.492 28 P HA 0.337 nan 4.420 nan 0.000 0.276 28 P C -2.530 174.711 177.300 -0.098 0.000 1.244 28 P CA -1.219 61.719 63.100 -0.270 0.000 0.801 28 P CB -0.575 30.845 31.700 -0.467 0.000 1.006 37 A N 2.647 125.477 122.820 0.017 0.000 2.615 37 A HA 0.116 4.437 4.320 0.002 0.000 0.230 37 A C 0.634 178.234 177.584 0.026 0.000 1.062 37 A CA 0.045 52.091 52.037 0.016 0.000 0.758 37 A CB 0.022 19.028 19.000 0.010 0.000 0.995 37 A HN 0.681 nan 8.150 nan 0.000 0.511 38 L N 1.638 122.875 121.223 0.023 0.000 2.601 38 L HA 0.169 4.510 4.340 0.002 0.000 0.277 38 L C 0.889 177.788 176.870 0.050 0.000 1.219 38 L CA 0.775 55.638 54.840 0.039 0.000 0.915 38 L CB 0.109 42.170 42.059 0.003 0.000 1.160 38 L HN 0.980 nan 8.230 nan 0.000 0.494 39 S N 2.865 118.613 115.700 0.080 0.000 2.618 39 S HA 0.327 4.798 4.470 0.002 0.000 0.277 39 S C 0.161 174.833 174.600 0.120 0.000 1.138 39 S CA -0.963 57.284 58.200 0.077 0.000 0.844 39 S CB 1.588 64.823 63.200 0.057 0.000 1.127 39 S HN 0.469 nan 8.310 nan 0.000 0.474 40 L N 1.064 122.351 121.223 0.108 0.000 2.141 40 L HA 0.317 4.658 4.340 0.002 0.000 0.209 40 L C -1.355 175.584 176.870 0.115 0.000 1.094 40 L CA 1.452 56.377 54.840 0.141 0.000 0.763 40 L CB -1.440 40.678 42.059 0.098 0.000 0.908 40 L HN 0.583 nan 8.230 nan 0.000 0.437 41 P HA -0.036 nan 4.420 nan 0.000 0.231 41 P C 1.690 179.004 177.300 0.023 0.000 1.168 41 P CA 0.515 63.626 63.100 0.019 0.000 0.779 41 P CB 0.099 31.801 31.700 0.005 0.000 0.844 42 L N -1.384 119.881 121.223 0.070 0.000 2.109 42 L HA -0.018 4.323 4.340 0.002 0.000 0.207 42 L C 1.987 178.929 176.870 0.121 0.000 1.086 42 L CA 1.661 56.548 54.840 0.077 0.000 0.760 42 L CB -1.348 40.768 42.059 0.096 0.000 0.910 42 L HN -0.124 nan 8.230 nan 0.000 0.437 43 F N 0.812 120.745 119.950 -0.029 0.000 2.060 43 F HA -0.190 4.338 4.527 0.002 0.000 0.295 43 F C 2.657 178.325 175.800 -0.221 0.000 1.120 43 F CA 2.207 60.141 58.000 -0.110 0.000 1.205 43 F CB -1.209 37.739 39.000 -0.085 0.000 0.986 43 F HN 0.311 nan 8.300 nan 0.000 0.470 44 T N -1.232 113.128 114.554 -0.322 0.000 2.803 44 T HA -0.278 4.074 4.350 0.002 0.000 0.269 44 T C 1.949 176.412 174.700 -0.394 0.000 1.052 44 T CA 1.531 63.325 62.100 -0.512 0.000 1.136 44 T CB -0.734 67.941 68.868 -0.322 0.000 0.864 44 T HN 0.468 nan 8.240 nan 0.000 0.467 45 Q N 1.160 120.826 119.800 -0.223 0.000 2.119 45 Q HA -0.098 4.243 4.340 0.002 0.000 0.201 45 Q C 2.132 178.028 176.000 -0.175 0.000 0.972 45 Q CA 1.909 57.611 55.803 -0.168 0.000 0.847 45 Q CB -0.738 27.949 28.738 -0.085 0.000 0.903 45 Q HN 0.634 nan 8.270 nan 0.000 0.433 46 T N 1.380 115.842 114.554 -0.153 0.000 2.904 46 T HA 0.012 4.364 4.350 0.002 0.000 0.267 46 T C 1.990 176.549 174.700 -0.236 0.000 1.059 46 T CA 0.828 62.859 62.100 -0.116 0.000 1.137 46 T CB -0.076 68.798 68.868 0.010 0.000 0.879 46 T HN 0.231 nan 8.240 nan 0.000 0.467 47 I N 0.993 121.283 120.570 -0.467 0.000 2.163 47 I HA -0.219 3.953 4.170 0.002 0.000 0.243 47 I C 2.517 178.331 176.117 -0.504 0.000 1.085 47 I CA 1.457 62.354 61.300 -0.673 0.000 1.347 47 I CB -0.245 37.054 38.000 -1.168 0.000 1.044 47 I HN 0.195 nan 8.210 nan 0.000 0.408 48 K N -0.054 120.092 120.400 -0.424 0.000 2.097 48 K HA -0.105 4.216 4.320 0.002 0.000 0.205 48 K C 2.042 178.510 176.600 -0.220 0.000 1.050 48 K CA 1.713 57.810 56.287 -0.316 0.000 0.938 48 K CB -0.310 32.033 32.500 -0.263 0.000 0.718 48 K HN 0.288 nan 8.250 nan 0.000 0.442 49 T N 1.465 115.916 114.554 -0.172 0.000 2.915 49 T HA -0.066 4.285 4.350 0.002 0.000 0.269 49 T C 1.154 175.814 174.700 -0.067 0.000 1.071 49 T CA 1.002 63.041 62.100 -0.102 0.000 1.132 49 T CB 0.066 68.892 68.868 -0.069 0.000 0.878 49 T HN 0.157 nan 8.240 nan 0.000 0.479 50 Q N 0.536 120.298 119.800 -0.063 0.000 2.201 50 Q HA 0.263 4.604 4.340 0.002 0.000 0.236 50 Q C 1.525 177.565 176.000 0.066 0.000 0.857 50 Q CA -0.110 55.727 55.803 0.056 0.000 1.025 50 Q CB 0.439 29.261 28.738 0.140 0.000 1.124 50 Q HN 0.495 nan 8.270 nan 0.000 0.473 51 K N 0.454 120.796 120.400 -0.096 0.000 2.044 51 K HA -0.207 4.114 4.320 0.002 0.000 0.210 51 K C 1.353 177.936 176.600 -0.029 0.000 1.049 51 K CA 1.396 57.604 56.287 -0.131 0.000 0.927 51 K CB 0.172 32.502 32.500 -0.284 0.000 0.713 51 K HN 0.268 nan 8.250 nan 0.000 0.443 52 H N -0.863 118.268 119.070 0.101 0.000 2.321 52 H HA -0.166 4.391 4.556 0.002 0.000 0.300 52 H C 2.057 177.476 175.328 0.151 0.000 1.087 52 H CA 1.762 57.876 56.048 0.109 0.000 1.319 52 H CB -0.840 28.977 29.762 0.092 0.000 1.379 52 H HN 0.379 nan 8.280 nan 0.000 0.501 53 Y N 1.729 122.150 120.300 0.200 0.000 2.151 53 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 53 Y C 2.321 178.335 175.900 0.191 0.000 1.166 53 Y CA 1.330 59.532 58.100 0.170 0.000 1.163 53 Y CB -0.694 37.851 38.460 0.142 0.000 0.974 53 Y HN 0.038 nan 8.280 nan 0.000 0.511 54 L N -0.218 121.020 121.223 0.024 0.000 2.313 54 L HA -0.103 4.238 4.340 0.002 0.000 0.214 54 L C 1.793 178.731 176.870 0.113 0.000 1.119 54 L CA 0.815 55.664 54.840 0.015 0.000 0.809 54 L CB -0.438 41.791 42.059 0.283 0.000 0.933 54 L HN 0.192 nan 8.230 nan 0.000 0.449 55 D N -0.366 120.120 120.400 0.144 0.000 2.162 55 D HA -0.118 4.523 4.640 0.002 0.000 0.203 55 D C 2.401 178.772 176.300 0.117 0.000 0.967 55 D CA 1.612 55.714 54.000 0.170 0.000 0.840 55 D CB 0.124 41.034 40.800 0.184 0.000 0.972 55 D HN 0.292 nan 8.370 nan 0.000 0.482 56 S N 0.613 116.360 115.700 0.078 0.000 2.355 56 S HA -0.124 4.348 4.470 0.002 0.000 0.222 56 S C 2.089 176.729 174.600 0.066 0.000 1.031 56 S CA 0.444 58.696 58.200 0.087 0.000 0.993 56 S CB -0.644 62.602 63.200 0.077 0.000 0.859 56 S HN 0.114 nan 8.310 nan 0.000 0.453 57 L N 1.196 122.372 121.223 -0.077 0.000 2.043 57 L HA 0.034 4.375 4.340 0.002 0.000 0.212 57 L C 2.396 179.269 176.870 0.004 0.000 1.075 57 L CA 1.678 56.461 54.840 -0.095 0.000 0.752 57 L CB -1.007 40.868 42.059 -0.306 0.000 0.891 57 L HN 0.468 nan 8.230 nan 0.000 0.432 58 L N -1.350 119.896 121.223 0.039 0.000 2.083 58 L HA -0.222 4.119 4.340 0.002 0.000 0.209 58 L C 2.501 179.420 176.870 0.082 0.000 1.083 58 L CA 2.018 56.895 54.840 0.062 0.000 0.752 58 L CB -0.791 41.317 42.059 0.082 0.000 0.899 58 L HN 0.527 nan 8.230 nan 0.000 0.433 59 H N -0.477 118.595 119.070 0.005 0.000 2.389 59 H HA -0.084 4.473 4.556 0.002 0.000 0.299 59 H C 2.003 177.325 175.328 -0.010 0.000 1.081 59 H CA 2.143 58.185 56.048 -0.010 0.000 1.345 59 H CB 0.162 29.917 29.762 -0.012 0.000 1.393 59 H HN 0.539 nan 8.280 nan 0.000 0.520 60 E N -0.729 119.454 120.200 -0.028 0.000 2.076 60 E HA -0.055 4.296 4.350 0.002 0.000 0.190 60 E C 2.143 178.725 176.600 -0.029 0.000 0.979 60 E CA 1.218 57.577 56.400 -0.068 0.000 0.807 60 E CB 0.146 29.865 29.700 0.032 0.000 0.761 60 E HN 0.318 nan 8.360 nan 0.000 0.454 61 S N -1.268 114.454 115.700 0.036 0.000 2.441 61 S HA 0.124 4.595 4.470 0.002 0.000 0.224 61 S C 1.541 176.246 174.600 0.175 0.000 1.043 61 S CA 0.623 58.897 58.200 0.123 0.000 0.948 61 S CB 0.742 64.015 63.200 0.122 0.000 0.810 61 S HN 0.505 nan 8.310 nan 0.000 0.504 62 G N 0.992 109.852 108.800 0.101 0.000 2.195 62 G HA2 -0.006 3.955 3.960 0.002 0.000 0.246 62 G HA3 -0.006 3.955 3.960 0.002 0.000 0.246 62 G C 0.043 175.038 174.900 0.158 0.000 0.984 62 G CA 0.003 45.177 45.100 0.123 0.000 0.633 62 G HN 1.236 nan 8.290 nan 0.000 0.525 63 A N -1.676 121.216 122.820 0.121 0.000 2.590 63 A HA 0.791 5.112 4.320 0.002 0.000 0.296 63 A C -1.201 176.326 177.584 -0.096 0.000 1.050 63 A CA 0.205 52.245 52.037 0.005 0.000 0.697 63 A CB 1.539 20.538 19.000 -0.000 0.000 1.277 63 A HN 1.599 nan 8.150 nan 0.000 0.411 64 V N 1.770 121.567 119.914 -0.194 0.000 2.655 64 V HA 0.487 4.608 4.120 0.002 0.000 0.301 64 V C -0.946 174.837 176.094 -0.519 0.000 1.082 64 V CA -0.324 61.770 62.300 -0.342 0.000 0.899 64 V CB 1.520 33.119 31.823 -0.374 0.000 1.014 64 V HN 1.050 nan 8.190 nan 0.000 0.429 65 L N 5.437 126.412 121.223 -0.414 0.000 2.265 65 L HA 0.649 4.991 4.340 0.002 0.000 0.288 65 L C -0.953 175.750 176.870 -0.278 0.000 1.058 65 L CA 0.361 55.022 54.840 -0.297 0.000 0.809 65 L CB 0.512 42.435 42.059 -0.226 0.000 1.179 65 L HN 0.467 nan 8.230 nan 0.000 0.429 66 F N 5.411 125.524 119.950 0.272 0.000 2.350 66 F HA 0.496 5.024 4.527 0.002 0.000 0.365 66 F C 0.475 176.506 175.800 0.385 0.000 1.122 66 F CA -0.335 57.914 58.000 0.414 0.000 1.139 66 F CB 0.495 39.798 39.000 0.505 0.000 1.220 66 F HN 0.460 nan 8.300 nan 0.000 0.499 67 R N 1.433 122.171 120.500 0.396 0.000 2.534 67 R HA 0.672 5.013 4.340 0.002 0.000 0.301 67 R C 0.659 176.966 176.300 0.012 0.000 0.961 67 R CA 0.119 56.340 56.100 0.202 0.000 0.871 67 R CB 1.511 31.865 30.300 0.090 0.000 1.170 67 R HN 0.794 nan 8.270 nan 0.000 0.446 68 G N 2.938 111.710 108.800 -0.047 0.000 2.278 68 G HA2 -0.216 3.745 3.960 0.002 0.000 0.210 68 G HA3 -0.216 3.745 3.960 0.002 0.000 0.210 68 G C -0.372 174.306 174.900 -0.369 0.000 1.000 68 G CA -0.309 44.645 45.100 -0.244 0.000 0.635 68 G HN 0.448 nan 8.290 nan 0.000 0.495 69 F N 1.731 121.593 119.950 -0.147 0.000 2.418 69 F HA 0.503 5.030 4.527 0.001 0.000 0.341 69 F C -1.592 174.121 175.800 -0.144 0.000 1.120 69 F CA -1.835 55.968 58.000 -0.327 0.000 1.232 69 F CB 0.683 39.136 39.000 -0.913 0.000 1.175 69 F HN -0.194 nan 8.300 nan 0.000 0.569 70 P HA 0.083 nan 4.420 nan 0.000 0.226 70 P C -0.882 176.499 177.300 0.135 0.000 1.783 70 P CA 0.207 63.360 63.100 0.090 0.000 0.980 70 P CB -0.173 31.570 31.700 0.070 0.000 1.967 71 V N 1.776 121.797 119.914 0.177 0.000 2.304 71 V HA 0.181 4.303 4.120 0.002 0.000 0.262 71 V C 0.984 177.225 176.094 0.244 0.000 1.061 71 V CA -0.001 62.397 62.300 0.164 0.000 0.872 71 V CB 0.262 32.151 31.823 0.110 0.000 1.077 71 V HN 0.336 nan 8.190 nan 0.000 0.480 72 N N 2.678 121.489 118.700 0.185 0.000 2.234 72 N HA 0.186 4.928 4.740 0.002 0.000 0.227 72 N C 0.120 175.746 175.510 0.192 0.000 1.151 72 N CA 0.005 53.169 53.050 0.190 0.000 0.865 72 N CB 0.760 39.314 38.487 0.112 0.000 1.066 72 N HN 0.735 nan 8.380 nan 0.000 0.515 73 S N -1.818 114.022 115.700 0.234 0.000 2.636 73 S HA 0.518 4.989 4.470 0.002 0.000 0.266 73 S C 0.554 175.302 174.600 0.248 0.000 1.147 73 S CA -0.553 57.768 58.200 0.203 0.000 0.815 73 S CB 1.079 64.346 63.200 0.111 0.000 1.119 73 S HN -0.051 nan 8.310 nan 0.000 0.470 74 A N 0.923 123.875 122.820 0.220 0.000 1.858 74 A HA -0.076 4.245 4.320 0.002 0.000 0.216 74 A C 1.779 179.434 177.584 0.118 0.000 1.190 74 A CA 2.005 54.177 52.037 0.225 0.000 0.617 74 A CB -1.300 17.795 19.000 0.158 0.000 0.827 74 A HN 0.951 nan 8.150 nan 0.000 0.443 75 D N -0.428 120.012 120.400 0.066 0.000 2.149 75 D HA -0.183 4.458 4.640 0.002 0.000 0.198 75 D C 1.200 177.493 176.300 -0.012 0.000 0.990 75 D CA 1.680 55.688 54.000 0.014 0.000 0.839 75 D CB -0.144 40.665 40.800 0.015 0.000 0.948 75 D HN 0.387 nan 8.370 nan 0.000 0.460 76 D N -0.572 119.837 120.400 0.015 0.000 2.097 76 D HA -0.143 4.498 4.640 0.002 0.000 0.195 76 D C 1.679 177.948 176.300 -0.051 0.000 0.989 76 D CA 0.585 54.584 54.000 -0.002 0.000 0.827 76 D CB -0.486 40.335 40.800 0.034 0.000 0.966 76 D HN 0.210 nan 8.370 nan 0.000 0.456 77 F N 1.496 121.247 119.950 -0.331 0.000 2.134 77 F HA -0.150 4.377 4.527 0.001 0.000 0.299 77 F C 1.941 177.575 175.800 -0.276 0.000 1.097 77 F CA 1.260 58.967 58.000 -0.489 0.000 1.264 77 F CB -0.803 37.741 39.000 -0.761 0.000 1.001 77 F HN -0.130 nan 8.300 nan 0.000 0.479 78 N N 0.366 118.871 118.700 -0.324 0.000 2.149 78 N HA -0.206 4.535 4.740 0.002 0.000 0.188 78 N C 1.512 176.836 175.510 -0.309 0.000 1.019 78 N CA 1.874 54.691 53.050 -0.387 0.000 0.857 78 N CB -0.375 37.992 38.487 -0.199 0.000 0.997 78 N HN 0.241 nan 8.380 nan 0.000 0.426 79 D N -0.537 119.741 120.400 -0.203 0.000 2.117 79 D HA -0.109 4.532 4.640 0.002 0.000 0.197 79 D C 1.994 178.151 176.300 -0.240 0.000 0.987 79 D CA 0.816 54.708 54.000 -0.180 0.000 0.829 79 D CB -0.417 40.314 40.800 -0.115 0.000 0.961 79 D HN 0.125 nan 8.370 nan 0.000 0.460 80 V N 0.700 120.473 119.914 -0.235 0.000 2.358 80 V HA -0.185 3.936 4.120 0.002 0.000 0.246 80 V C 2.651 178.569 176.094 -0.293 0.000 1.047 80 V CA 0.933 63.077 62.300 -0.260 0.000 1.035 80 V CB -0.312 31.469 31.823 -0.071 0.000 0.658 80 V HN 0.050 nan 8.190 nan 0.000 0.452 81 V N -0.083 119.506 119.914 -0.542 0.000 2.343 81 V HA -0.266 3.855 4.120 0.002 0.000 0.247 81 V C 2.508 178.393 176.094 -0.349 0.000 1.051 81 V CA 2.279 64.155 62.300 -0.708 0.000 1.036 81 V CB -0.528 30.705 31.823 -0.983 0.000 0.654 81 V HN 0.615 nan 8.190 nan 0.000 0.451 82 E N 0.556 120.576 120.200 -0.301 0.000 2.110 82 E HA -0.171 4.180 4.350 0.002 0.000 0.193 82 E C 2.097 178.566 176.600 -0.219 0.000 0.988 82 E CA 1.471 57.746 56.400 -0.209 0.000 0.804 82 E CB -0.381 29.208 29.700 -0.184 0.000 0.745 82 E HN 0.546 nan 8.360 nan 0.000 0.458 83 A N -0.514 122.138 122.820 -0.281 0.000 2.015 83 A HA -0.083 4.238 4.320 0.002 0.000 0.219 83 A C 1.842 179.155 177.584 -0.452 0.000 1.163 83 A CA 0.847 52.663 52.037 -0.369 0.000 0.646 83 A CB -0.769 17.944 19.000 -0.479 0.000 0.806 83 A HN 0.369 nan 8.150 nan 0.000 0.448 84 F N -0.296 119.416 119.950 -0.397 0.000 2.408 84 F HA 0.114 4.642 4.527 0.002 0.000 0.300 84 F C 2.183 177.575 175.800 -0.680 0.000 1.090 84 F CA 1.209 58.925 58.000 -0.474 0.000 1.427 84 F CB -0.059 38.775 39.000 -0.278 0.000 1.070 84 F HN 0.434 nan 8.300 nan 0.000 0.549 85 G N -0.457 108.151 108.800 -0.320 0.000 2.900 85 G HA2 -0.332 3.629 3.960 0.002 0.000 0.223 85 G HA3 -0.332 3.629 3.960 0.002 0.000 0.223 85 G C 0.490 175.301 174.900 -0.148 0.000 1.293 85 G CA -0.011 44.922 45.100 -0.278 0.000 0.792 85 G HN 0.090 nan 8.290 nan 0.000 0.527 86 F N 3.369 123.403 119.950 0.139 0.000 2.628 86 F HA 0.253 4.782 4.527 0.002 0.000 0.362 86 F C 1.024 176.874 175.800 0.082 0.000 1.106 86 F CA 0.005 58.078 58.000 0.121 0.000 1.333 86 F CB 0.147 39.252 39.000 0.176 0.000 0.996 86 F HN 0.137 nan 8.300 nan 0.000 0.608 87 D N 1.234 121.789 120.400 0.258 0.000 2.255 87 D HA 0.076 4.718 4.640 0.002 0.000 0.249 87 D C 0.106 176.496 176.300 0.151 0.000 1.078 87 D CA -0.396 53.694 54.000 0.149 0.000 0.896 87 D CB 0.979 41.841 40.800 0.103 0.000 1.194 87 D HN 0.602 nan 8.370 nan 0.000 0.429 88 E N 1.024 121.291 120.200 0.112 0.000 2.398 88 E HA 0.072 4.423 4.350 0.002 0.000 0.263 88 E C -0.772 175.887 176.600 0.100 0.000 1.046 88 E CA -0.624 55.843 56.400 0.112 0.000 0.908 88 E CB 0.695 30.445 29.700 0.085 0.000 0.963 88 E HN 0.165 nan 8.360 nan 0.000 0.431 89 L N 6.742 128.032 121.223 0.111 0.000 2.278 89 L HA 0.330 4.671 4.340 0.002 0.000 0.287 89 L C -2.169 174.760 176.870 0.099 0.000 1.072 89 L CA -1.772 53.125 54.840 0.095 0.000 0.819 89 L CB 0.922 43.044 42.059 0.106 0.000 1.176 89 L HN 0.449 nan 8.230 nan 0.000 0.435 90 P HA 0.028 nan 4.420 nan 0.000 0.276 90 P C -1.181 176.191 177.300 0.120 0.000 1.235 90 P CA -0.166 62.988 63.100 0.089 0.000 0.772 90 P CB 0.409 32.144 31.700 0.058 0.000 0.871 91 Y N 3.263 123.557 120.300 -0.010 0.000 2.411 91 Y HA 0.094 4.645 4.550 0.002 0.000 0.333 91 Y C 1.076 176.982 175.900 0.010 0.000 1.186 91 Y CA 0.260 58.348 58.100 -0.020 0.000 1.381 91 Y CB 0.683 39.107 38.460 -0.060 0.000 1.273 91 Y HN 0.151 nan 8.280 nan 0.000 0.546 92 V N 2.899 122.462 119.914 -0.585 0.000 3.411 92 V HA 0.401 4.523 4.120 0.002 0.000 0.287 92 V C 0.450 176.207 176.094 -0.562 0.000 1.543 92 V CA 0.195 62.257 62.300 -0.396 0.000 1.028 92 V CB -0.106 31.613 31.823 -0.173 0.000 0.840 92 V HN 1.215 nan 8.190 nan 0.000 0.435 93 G N -0.058 107.980 108.800 -1.271 0.000 2.697 93 G HA2 0.470 4.431 3.960 0.002 0.000 0.686 93 G HA3 0.470 4.431 3.960 0.002 0.000 0.686 93 G C 0.369 175.109 174.900 -0.265 0.000 1.179 93 G CA -0.315 44.351 45.100 -0.724 0.000 0.765 93 G HN 1.538 nan 8.290 nan 0.000 0.649 94 G N -1.412 107.337 108.800 -0.085 0.000 2.148 94 G HA2 0.576 4.538 3.960 0.002 0.000 0.120 94 G HA3 0.576 4.538 3.960 0.002 0.000 0.120 94 G C 0.368 175.286 174.900 0.030 0.000 1.034 94 G CA 1.058 46.127 45.100 -0.052 0.000 0.710 94 G HN 2.736 nan 8.290 nan 0.000 0.495 95 A N -0.692 122.209 122.820 0.135 0.000 2.587 95 A HA 1.062 5.383 4.320 0.002 0.000 0.293 95 A C 0.484 178.121 177.584 0.088 0.000 1.087 95 A CA 0.393 52.513 52.037 0.139 0.000 0.692 95 A CB 0.810 19.953 19.000 0.238 0.000 1.291 95 A HN 2.093 nan 8.150 nan 0.000 0.407 96 A N 1.646 124.496 122.820 0.049 0.000 2.583 96 A HA 0.474 4.796 4.320 0.002 0.000 0.231 96 A C -1.965 175.619 177.584 0.001 0.000 1.065 96 A CA -0.214 51.836 52.037 0.022 0.000 0.760 96 A CB -0.751 18.278 19.000 0.049 0.000 1.001 96 A HN 0.597 nan 8.150 nan 0.000 0.509 97 P HA 0.097 nan 4.420 nan 0.000 0.264 97 P C -0.622 176.652 177.300 -0.043 0.000 1.236 97 P CA 0.315 63.393 63.100 -0.037 0.000 0.811 97 P CB -0.111 31.575 31.700 -0.023 0.000 0.840 98 R N 1.538 121.951 120.500 -0.145 0.000 2.459 98 R HA 0.608 4.949 4.340 0.002 0.000 0.281 98 R C -0.576 175.685 176.300 -0.066 0.000 1.050 98 R CA -0.629 55.403 56.100 -0.114 0.000 1.055 98 R CB 0.149 30.156 30.300 -0.489 0.000 1.045 98 R HN 0.168 nan 8.270 nan 0.000 0.495 99 T N 1.553 116.150 114.554 0.072 0.000 2.791 99 T HA 0.131 4.482 4.350 0.002 0.000 0.288 99 T C -0.242 174.528 174.700 0.116 0.000 0.999 99 T CA -0.593 61.544 62.100 0.060 0.000 0.952 99 T CB 1.437 70.341 68.868 0.059 0.000 0.938 99 T HN 0.647 nan 8.240 nan 0.000 0.444 100 S N 2.596 118.336 115.700 0.067 0.000 2.537 100 S HA 0.196 4.667 4.470 0.002 0.000 0.286 100 S C 1.061 175.715 174.600 0.089 0.000 1.299 100 S CA -0.486 57.769 58.200 0.092 0.000 1.067 100 S CB 0.198 63.422 63.200 0.041 0.000 0.864 100 S HN 0.481 nan 8.310 nan 0.000 0.494 101 V N 4.961 124.939 119.914 0.107 0.000 2.840 101 V HA 0.424 4.545 4.120 0.002 0.000 0.234 101 V C 0.432 176.561 176.094 0.059 0.000 1.159 101 V CA 0.579 62.927 62.300 0.080 0.000 1.194 101 V CB 0.531 32.411 31.823 0.096 0.000 0.971 101 V HN 0.717 nan 8.190 nan 0.000 0.494 102 V N -0.551 119.396 119.914 0.055 0.000 2.950 102 V HA 0.639 4.760 4.120 0.002 0.000 0.295 102 V C 0.326 176.423 176.094 0.004 0.000 1.297 102 V CA 0.370 62.685 62.300 0.025 0.000 0.962 102 V CB 1.063 32.896 31.823 0.017 0.000 1.081 102 V HN 0.912 nan 8.190 nan 0.000 0.432 103 G N 6.892 115.688 108.800 -0.006 0.000 2.660 103 G HA2 -0.351 3.610 3.960 0.002 0.000 0.321 103 G HA3 -0.351 3.610 3.960 0.002 0.000 0.321 103 G C 0.578 175.474 174.900 -0.007 0.000 1.246 103 G CA 1.015 46.101 45.100 -0.023 0.000 1.000 103 G HN 1.193 nan 8.290 nan 0.000 0.550 104 R N -0.248 120.226 120.500 -0.044 0.000 2.334 104 R HA 0.386 4.727 4.340 0.002 0.000 0.220 104 R C -0.005 176.314 176.300 0.031 0.000 0.917 104 R CA 0.081 56.178 56.100 -0.005 0.000 1.073 104 R CB 0.513 30.785 30.300 -0.047 0.000 1.056 104 R HN 0.236 nan 8.270 nan 0.000 0.506 105 V N 2.353 122.272 119.914 0.010 0.000 2.394 105 V HA 0.379 4.501 4.120 0.002 0.000 0.282 105 V C -0.314 175.896 176.094 0.194 0.000 1.031 105 V CA -0.803 61.529 62.300 0.053 0.000 0.881 105 V CB 0.745 32.570 31.823 0.004 0.000 0.982 105 V HN 0.119 nan 8.190 nan 0.000 0.451 106 F N 1.888 121.898 119.950 0.099 0.000 2.664 106 F HA 0.962 5.491 4.527 0.002 0.000 0.329 106 F C -0.188 175.668 175.800 0.093 0.000 1.090 106 F CA -0.665 57.376 58.000 0.069 0.000 0.978 106 F CB 1.807 40.819 39.000 0.020 0.000 1.378 106 F HN 0.342 nan 8.300 nan 0.000 0.495 107 T N 0.428 115.137 114.554 0.258 0.000 2.907 107 T HA 0.865 5.217 4.350 0.002 0.000 0.290 107 T C -1.412 173.443 174.700 0.257 0.000 1.066 107 T CA -0.543 61.635 62.100 0.130 0.000 1.012 107 T CB 1.646 70.556 68.868 0.071 0.000 1.184 107 T HN 1.189 nan 8.240 nan 0.000 0.522 108 A N 2.176 125.089 122.820 0.156 0.000 2.521 108 A HA 0.519 4.840 4.320 0.002 0.000 0.298 108 A C -0.987 176.655 177.584 0.097 0.000 1.044 108 A CA -1.204 50.924 52.037 0.151 0.000 0.911 108 A CB 0.217 19.357 19.000 0.233 0.000 1.376 108 A HN 0.869 nan 8.150 nan 0.000 0.392 109 N N 1.897 120.640 118.700 0.073 0.000 2.410 109 N HA 0.307 5.048 4.740 0.002 0.000 0.281 109 N C 0.085 175.643 175.510 0.079 0.000 1.241 109 N CA 0.079 53.170 53.050 0.069 0.000 0.998 109 N CB -0.049 38.469 38.487 0.051 0.000 1.376 109 N HN 0.684 nan 8.380 nan 0.000 0.490 110 E N 0.651 120.911 120.200 0.100 0.000 2.563 110 E HA 0.049 4.400 4.350 0.002 0.000 0.260 110 E C 0.350 177.001 176.600 0.085 0.000 1.391 110 E CA -0.456 56.007 56.400 0.104 0.000 1.079 110 E CB 0.009 29.785 29.700 0.127 0.000 0.984 110 E HN 0.644 nan 8.360 nan 0.000 0.563 111 S N -0.367 115.374 115.700 0.068 0.000 2.563 111 S HA 0.078 4.549 4.470 0.002 0.000 0.269 111 S C -2.203 172.408 174.600 0.019 0.000 1.364 111 S CA -1.181 57.040 58.200 0.036 0.000 1.010 111 S CB -0.318 62.900 63.200 0.029 0.000 0.877 111 S HN 0.207 nan 8.310 nan 0.000 0.549 112 P HA -0.020 nan 4.420 nan 0.000 0.266 112 P C -1.561 175.622 177.300 -0.195 0.000 1.162 112 P CA -0.658 62.389 63.100 -0.088 0.000 0.758 112 P CB -0.052 31.601 31.700 -0.078 0.000 0.774 113 P HA -0.180 nan 4.420 nan 0.000 0.222 113 P C 0.657 177.522 177.300 -0.724 0.000 1.147 113 P CA 1.495 63.948 63.100 -1.078 0.000 0.790 113 P CB -0.087 30.750 31.700 -1.438 0.000 0.780 114 D N -1.321 118.858 120.400 -0.368 0.000 2.319 114 D HA -0.011 4.630 4.640 0.002 0.000 0.230 114 D C 0.538 176.765 176.300 -0.122 0.000 1.094 114 D CA 0.106 53.977 54.000 -0.214 0.000 0.856 114 D CB -0.146 40.565 40.800 -0.148 0.000 0.915 114 D HN 0.240 nan 8.370 nan 0.000 0.517 115 Q N 0.005 119.739 119.800 -0.110 0.000 2.252 115 Q HA 0.372 4.713 4.340 0.002 0.000 0.256 115 Q C -0.530 175.466 176.000 -0.007 0.000 1.020 115 Q CA -0.935 54.843 55.803 -0.042 0.000 0.913 115 Q CB 2.197 30.919 28.738 -0.027 0.000 1.286 115 Q HN -0.065 nan 8.270 nan 0.000 0.480 116 K N 1.403 121.806 120.400 0.005 0.000 2.206 116 K HA 0.416 4.737 4.320 0.002 0.000 0.264 116 K C -1.166 175.439 176.600 0.008 0.000 0.967 116 K CA -0.357 55.934 56.287 0.007 0.000 0.844 116 K CB 0.733 33.236 32.500 0.004 0.000 1.099 116 K HN 0.521 nan 8.250 nan 0.000 0.441 117 I N 6.988 127.558 120.570 -0.000 0.000 2.315 117 I HA 0.238 4.409 4.170 0.002 0.000 0.291 117 I C -2.001 174.088 176.117 -0.047 0.000 1.006 117 I CA -2.520 58.781 61.300 0.002 0.000 1.265 117 I CB 1.428 39.451 38.000 0.039 0.000 1.387 117 I HN 0.491 nan 8.210 nan 0.000 0.475 118 P HA 0.065 nan 4.420 nan 0.000 0.271 118 P C -0.552 176.758 177.300 0.018 0.000 1.244 118 P CA -0.234 62.859 63.100 -0.012 0.000 0.793 118 P CB 0.403 32.122 31.700 0.032 0.000 0.984 119 F N 1.612 121.603 119.950 0.068 0.000 2.484 119 F HA 0.247 4.775 4.527 0.002 0.000 0.360 119 F C 1.464 177.306 175.800 0.070 0.000 1.101 119 F CA 1.436 59.459 58.000 0.037 0.000 1.251 119 F CB 0.038 39.034 39.000 -0.007 0.000 1.132 119 F HN 0.420 nan 8.300 nan 0.000 0.570 120 H N 1.022 120.062 119.070 -0.051 0.000 2.917 120 H HA 0.318 4.875 4.556 0.002 0.000 0.299 120 H C -1.652 173.436 175.328 -0.400 0.000 1.418 120 H CA -1.030 54.906 56.048 -0.186 0.000 1.138 120 H CB 0.800 30.487 29.762 -0.126 0.000 1.830 120 H HN 0.543 nan 8.280 nan 0.000 0.514 121 H N 0.476 119.358 119.070 -0.313 0.000 2.463 121 H HA 0.158 4.716 4.556 0.002 0.000 0.332 121 H C -0.268 174.952 175.328 -0.179 0.000 1.127 121 H CA -0.588 55.208 56.048 -0.420 0.000 1.238 121 H CB 2.228 31.391 29.762 -0.997 0.000 1.478 121 H HN 0.598 nan 8.280 nan 0.000 0.499 122 E N 2.385 122.667 120.200 0.137 0.000 2.480 122 E HA -0.044 4.307 4.350 0.002 0.000 0.258 122 E C 0.071 176.840 176.600 0.283 0.000 0.984 122 E CA 0.090 56.698 56.400 0.347 0.000 0.930 122 E CB 0.145 30.076 29.700 0.384 0.000 0.936 122 E HN 0.569 nan 8.360 nan 0.000 0.466 123 M N 2.876 122.653 119.600 0.294 0.000 2.206 123 M HA -0.346 4.136 4.480 0.002 0.000 0.197 123 M C 0.849 177.273 176.300 0.207 0.000 0.375 123 M CA 0.610 56.053 55.300 0.238 0.000 0.410 123 M CB -1.316 31.444 32.600 0.265 0.000 1.204 123 M HN 0.611 nan 8.290 nan 0.000 0.932 124 A N -0.483 122.401 122.820 0.107 0.000 2.019 124 A HA -0.152 4.169 4.320 0.002 0.000 0.219 124 A C 1.689 179.352 177.584 0.131 0.000 1.164 124 A CA 1.764 53.809 52.037 0.014 0.000 0.644 124 A CB -0.103 18.790 19.000 -0.177 0.000 0.805 124 A HN 0.703 nan 8.150 nan 0.000 0.449 125 Q N -0.578 119.258 119.800 0.060 0.000 2.217 125 Q HA 0.369 4.710 4.340 0.002 0.000 0.226 125 Q C -0.749 175.298 176.000 0.078 0.000 0.875 125 Q CA 0.054 55.870 55.803 0.021 0.000 0.974 125 Q CB 0.610 29.279 28.738 -0.116 0.000 1.079 125 Q HN 0.338 nan 8.270 nan 0.000 0.463 126 V N -0.065 119.938 119.914 0.149 0.000 2.581 126 V HA 0.311 4.432 4.120 0.002 0.000 0.303 126 V C 1.145 177.362 176.094 0.205 0.000 1.041 126 V CA -0.775 61.619 62.300 0.156 0.000 0.907 126 V CB 2.017 33.940 31.823 0.166 0.000 0.994 126 V HN 0.223 nan 8.190 nan 0.000 0.442 127 R N 1.711 122.292 120.500 0.135 0.000 2.073 127 R HA -0.074 4.267 4.340 0.002 0.000 0.234 127 R C 0.324 176.684 176.300 0.100 0.000 1.134 127 R CA 1.450 57.621 56.100 0.118 0.000 0.952 127 R CB 0.255 30.590 30.300 0.059 0.000 0.850 127 R HN 0.731 nan 8.270 nan 0.000 0.433 128 E N 1.142 121.372 120.200 0.050 0.000 2.360 128 E HA 0.104 4.455 4.350 0.002 0.000 0.253 128 E C -0.956 175.623 176.600 -0.036 0.000 1.189 128 E CA -0.320 56.045 56.400 -0.057 0.000 1.252 128 E CB 0.014 29.694 29.700 -0.034 0.000 1.408 128 E HN 0.242 nan 8.360 nan 0.000 0.464 129 F N -0.588 119.380 119.950 0.029 0.000 2.410 129 F HA 0.588 5.117 4.527 0.002 0.000 0.334 129 F C -2.059 173.773 175.800 0.053 0.000 1.134 129 F CA -3.435 54.608 58.000 0.071 0.000 1.227 129 F CB -0.133 38.950 39.000 0.139 0.000 1.194 129 F HN -0.024 nan 8.300 nan 0.000 0.571 130 P HA 0.054 nan 4.420 nan 0.000 0.267 130 P C 0.402 177.769 177.300 0.111 0.000 1.205 130 P CA 0.167 63.337 63.100 0.118 0.000 0.765 130 P CB 1.134 32.937 31.700 0.171 0.000 0.828 131 S N 3.215 118.927 115.700 0.020 0.000 2.355 131 S HA -0.056 4.415 4.470 0.002 0.000 0.222 131 S C 0.551 175.216 174.600 0.108 0.000 1.031 131 S CA 0.934 59.212 58.200 0.131 0.000 0.993 131 S CB -0.295 62.971 63.200 0.111 0.000 0.859 131 S HN 0.398 nan 8.310 nan 0.000 0.453 132 K N 0.289 120.667 120.400 -0.037 0.000 2.433 132 K HA 0.757 5.078 4.320 0.002 0.000 0.252 132 K C -1.501 175.018 176.600 -0.134 0.000 1.015 132 K CA -1.036 55.161 56.287 -0.150 0.000 0.860 132 K CB 2.038 34.295 32.500 -0.404 0.000 1.359 132 K HN 0.308 nan 8.250 nan 0.000 0.452 133 L N -2.215 118.858 121.223 -0.250 0.000 2.622 133 L HA 0.659 5.000 4.340 0.002 0.000 0.258 133 L C -1.604 175.048 176.870 -0.363 0.000 0.996 133 L CA -0.727 53.986 54.840 -0.211 0.000 0.858 133 L CB 1.108 43.008 42.059 -0.266 0.000 1.449 133 L HN 0.503 nan 8.230 nan 0.000 0.411 134 F N 1.093 120.927 119.950 -0.194 0.000 2.522 134 F HA 0.789 5.318 4.527 0.003 0.000 0.324 134 F C -0.731 175.002 175.800 -0.111 0.000 1.077 134 F CA -0.345 57.647 58.000 -0.013 0.000 0.944 134 F CB 2.137 41.328 39.000 0.318 0.000 1.175 134 F HN 0.275 nan 8.300 nan 0.000 0.468 135 F N 1.781 121.975 119.950 0.408 0.000 2.520 135 F HA 0.448 4.976 4.527 0.001 0.000 0.322 135 F C -1.002 174.870 175.800 0.120 0.000 1.103 135 F CA -1.455 56.686 58.000 0.235 0.000 0.926 135 F CB 1.704 40.932 39.000 0.381 0.000 1.154 135 F HN 0.303 nan 8.300 nan 0.000 0.453 136 Y N 2.969 123.074 120.300 -0.326 0.000 2.421 136 Y HA 0.495 5.046 4.550 0.001 0.000 0.339 136 Y C -1.319 174.173 175.900 -0.681 0.000 0.996 136 Y CA -1.796 55.896 58.100 -0.679 0.000 1.046 136 Y CB 1.382 38.764 38.460 -1.797 0.000 1.226 136 Y HN 0.728 nan 8.280 nan 0.000 0.445 137 C N 7.411 125.936 119.300 -1.293 0.000 2.225 137 C HA 0.352 4.813 4.460 0.002 0.000 0.328 137 C C 1.093 175.327 174.990 -1.261 0.000 1.187 137 C CA -0.220 58.060 59.018 -1.229 0.000 1.665 137 C CB -0.582 26.634 27.740 -0.873 0.000 2.253 137 C HN 1.050 nan 8.230 nan 0.000 0.497 138 E N 3.457 123.047 120.200 -1.018 0.000 2.276 138 E HA 0.207 4.558 4.350 0.002 0.000 0.193 138 E C -0.072 176.339 176.600 -0.314 0.000 0.983 138 E CA 0.776 56.837 56.400 -0.566 0.000 0.861 138 E CB 0.317 29.846 29.700 -0.286 0.000 0.817 138 E HN 0.828 nan 8.360 nan 0.000 0.485 139 I N 2.223 122.585 120.570 -0.346 0.000 2.468 139 I HA 0.150 4.322 4.170 0.002 0.000 0.284 139 I C -0.143 175.814 176.117 -0.268 0.000 1.038 139 I CA -0.549 60.608 61.300 -0.238 0.000 1.083 139 I CB 1.933 39.821 38.000 -0.186 0.000 1.223 139 I HN -0.080 nan 8.210 nan 0.000 0.443 140 E N 7.659 127.745 120.200 -0.190 0.000 2.442 140 E HA 0.105 4.456 4.350 0.002 0.000 0.262 140 E C -2.269 174.242 176.600 -0.149 0.000 1.004 140 E CA -1.274 55.034 56.400 -0.153 0.000 0.928 140 E CB 0.775 30.433 29.700 -0.071 0.000 0.937 140 E HN 0.206 nan 8.360 nan 0.000 0.446 141 P HA 0.019 nan 4.420 nan 0.000 0.276 141 P C -0.117 177.162 177.300 -0.035 0.000 1.230 141 P CA -0.053 62.968 63.100 -0.132 0.000 0.776 141 P CB 0.885 32.498 31.700 -0.145 0.000 0.888 142 K N 2.130 122.531 120.400 0.003 0.000 2.026 142 K HA -0.097 4.224 4.320 0.002 0.000 0.208 142 K C 0.002 176.625 176.600 0.038 0.000 1.048 142 K CA 1.233 57.534 56.287 0.023 0.000 0.929 142 K CB -0.050 32.475 32.500 0.041 0.000 0.713 142 K HN 0.530 nan 8.250 nan 0.000 0.439 143 C N -0.420 118.923 119.300 0.072 0.000 2.782 143 C HA 0.606 5.067 4.460 0.002 0.000 0.328 143 C C 0.724 175.781 174.990 0.111 0.000 1.145 143 C CA 0.091 59.153 59.018 0.073 0.000 1.358 143 C CB 0.582 28.359 27.740 0.061 0.000 1.841 143 C HN 0.958 nan 8.230 nan 0.000 0.477 144 G N 3.538 112.388 108.800 0.085 0.000 2.583 144 G HA2 0.224 4.185 3.960 0.002 0.000 0.292 144 G HA3 0.224 4.185 3.960 0.002 0.000 0.292 144 G C 1.146 176.110 174.900 0.106 0.000 1.203 144 G CA 1.175 46.335 45.100 0.100 0.000 0.987 144 G HN 2.884 nan 8.290 nan 0.000 0.554 145 G N -0.105 108.792 108.800 0.161 0.000 2.356 145 G HA2 -0.089 3.872 3.960 0.002 0.000 0.296 145 G HA3 -0.089 3.872 3.960 0.002 0.000 0.296 145 G C 0.203 175.124 174.900 0.035 0.000 1.022 145 G CA 1.654 46.786 45.100 0.053 0.000 0.961 145 G HN 1.100 nan 8.290 nan 0.000 0.510 146 E N -0.492 119.763 120.200 0.092 0.000 2.314 146 E HA 0.468 4.819 4.350 0.002 0.000 0.262 146 E C 0.025 176.677 176.600 0.087 0.000 1.093 146 E CA -0.329 56.148 56.400 0.128 0.000 0.908 146 E CB 0.813 30.527 29.700 0.023 0.000 1.091 146 E HN 0.077 nan 8.360 nan 0.000 0.425 147 T N 3.516 118.125 114.554 0.092 0.000 3.375 147 T HA 0.247 4.598 4.350 0.002 0.000 0.363 147 T C -2.454 172.207 174.700 -0.065 0.000 1.837 147 T CA -1.474 60.630 62.100 0.007 0.000 1.445 147 T CB 0.267 69.172 68.868 0.062 0.000 1.089 147 T HN 0.170 nan 8.240 nan 0.000 0.722 148 P HA 0.234 nan 4.420 nan 0.000 0.266 148 P C -0.285 177.097 177.300 0.137 0.000 1.195 148 P CA -0.244 62.858 63.100 0.003 0.000 0.768 148 P CB 0.363 32.054 31.700 -0.015 0.000 0.838 149 I N -0.423 120.286 120.570 0.232 0.000 2.828 149 I HA 0.829 5.000 4.170 0.002 0.000 0.302 149 I C -1.124 175.265 176.117 0.454 0.000 1.101 149 I CA -1.291 60.227 61.300 0.363 0.000 1.031 149 I CB 2.534 40.658 38.000 0.207 0.000 1.231 149 I HN 0.116 nan 8.210 nan 0.000 0.427 150 V N 5.227 125.368 119.914 0.378 0.000 3.012 150 V HA 0.457 4.578 4.120 0.002 0.000 0.307 150 V C -0.870 175.165 176.094 -0.098 0.000 1.166 150 V CA -0.651 61.715 62.300 0.111 0.000 0.974 150 V CB 2.574 34.228 31.823 -0.282 0.000 1.040 150 V HN 0.714 nan 8.190 nan 0.000 0.428 151 L N 4.373 125.317 121.223 -0.466 0.000 2.369 151 L HA 0.268 4.609 4.340 0.002 0.000 0.279 151 L C 1.716 178.392 176.870 -0.323 0.000 1.108 151 L CA 0.442 54.966 54.840 -0.527 0.000 0.852 151 L CB 1.371 42.833 42.059 -0.995 0.000 1.169 151 L HN 0.849 nan 8.230 nan 0.000 0.452 152 S N 2.030 117.701 115.700 -0.048 0.000 2.399 152 S HA -0.190 4.281 4.470 0.002 0.000 0.231 152 S C 1.958 176.623 174.600 0.110 0.000 1.022 152 S CA 1.476 59.742 58.200 0.111 0.000 0.983 152 S CB -0.160 63.265 63.200 0.375 0.000 0.803 152 S HN 0.846 nan 8.310 nan 0.000 0.480 153 H N -0.392 118.677 119.070 -0.001 0.000 2.470 153 H HA 0.122 4.679 4.556 0.002 0.000 0.289 153 H C 2.066 177.398 175.328 0.007 0.000 1.033 153 H CA 1.257 57.329 56.048 0.041 0.000 1.331 153 H CB -0.856 28.891 29.762 -0.025 0.000 1.414 153 H HN 0.316 nan 8.280 nan 0.000 0.545 154 V N 1.490 120.880 119.914 -0.873 0.000 2.358 154 V HA -0.200 3.921 4.120 0.002 0.000 0.246 154 V C 3.002 178.885 176.094 -0.352 0.000 1.047 154 V CA 1.340 63.248 62.300 -0.653 0.000 1.035 154 V CB -0.477 30.865 31.823 -0.801 0.000 0.658 154 V HN 0.254 nan 8.190 nan 0.000 0.452 155 V N -0.696 119.014 119.914 -0.341 0.000 2.594 155 V HA -0.290 3.831 4.120 0.002 0.000 0.253 155 V C 2.144 177.990 176.094 -0.414 0.000 1.069 155 V CA 2.370 64.425 62.300 -0.407 0.000 1.082 155 V CB -0.844 30.702 31.823 -0.462 0.000 0.680 155 V HN 0.723 nan 8.190 nan 0.000 0.469 156 Y N 1.359 121.526 120.300 -0.222 0.000 2.184 156 Y HA -0.122 4.429 4.550 0.002 0.000 0.290 156 Y C 2.444 178.307 175.900 -0.063 0.000 1.129 156 Y CA 1.762 59.842 58.100 -0.033 0.000 1.144 156 Y CB -0.157 38.411 38.460 0.179 0.000 0.995 156 Y HN 0.317 nan 8.280 nan 0.000 0.513 157 E N -0.126 119.969 120.200 -0.175 0.000 2.268 157 E HA -0.163 4.188 4.350 0.002 0.000 0.195 157 E C 2.104 178.545 176.600 -0.265 0.000 0.995 157 E CA 0.776 57.038 56.400 -0.230 0.000 0.836 157 E CB -0.022 29.647 29.700 -0.052 0.000 0.763 157 E HN 0.527 nan 8.360 nan 0.000 0.491 158 R N -0.459 119.868 120.500 -0.288 0.000 2.156 158 R HA 0.119 4.460 4.340 0.002 0.000 0.207 158 R C 2.203 178.313 176.300 -0.317 0.000 1.040 158 R CA 0.341 56.278 56.100 -0.272 0.000 1.013 158 R CB 0.095 30.238 30.300 -0.262 0.000 0.931 158 R HN 0.118 nan 8.270 nan 0.000 0.465 159 M N 0.943 120.299 119.600 -0.407 0.000 2.132 159 M HA -0.115 4.366 4.480 0.002 0.000 0.263 159 M C 2.146 178.337 176.300 -0.182 0.000 1.065 159 M CA 1.566 56.656 55.300 -0.351 0.000 1.122 159 M CB -0.587 31.651 32.600 -0.603 0.000 1.365 159 M HN -0.026 nan 8.290 nan 0.000 0.411 160 K N 0.078 120.311 120.400 -0.279 0.000 2.147 160 K HA -0.213 4.108 4.320 0.002 0.000 0.205 160 K C 1.537 178.060 176.600 -0.129 0.000 1.049 160 K CA 1.924 58.088 56.287 -0.204 0.000 0.936 160 K CB -0.039 32.201 32.500 -0.433 0.000 0.722 160 K HN 0.175 nan 8.250 nan 0.000 0.446 161 D N 0.143 120.438 120.400 -0.174 0.000 2.084 161 D HA -0.115 4.526 4.640 0.002 0.000 0.196 161 D C 1.760 177.989 176.300 -0.119 0.000 0.985 161 D CA 1.154 55.079 54.000 -0.126 0.000 0.826 161 D CB 0.279 40.997 40.800 -0.137 0.000 0.978 161 D HN 0.037 nan 8.370 nan 0.000 0.456 162 K N -0.287 119.996 120.400 -0.194 0.000 1.965 162 K HA -0.058 4.263 4.320 0.002 0.000 0.214 162 K C 0.502 176.980 176.600 -0.203 0.000 1.042 162 K CA 1.016 57.123 56.287 -0.299 0.000 0.950 162 K CB -0.440 31.727 32.500 -0.554 0.000 0.733 162 K HN 0.365 nan 8.250 nan 0.000 0.441 163 H N 0.921 120.004 119.070 0.023 0.000 2.482 163 H HA 0.173 4.730 4.556 0.002 0.000 0.231 163 H C -1.784 173.636 175.328 0.155 0.000 1.612 163 H CA -2.418 53.691 56.048 0.101 0.000 1.279 163 H CB 0.492 30.341 29.762 0.146 0.000 1.562 163 H HN 0.159 nan 8.280 nan 0.000 0.553 164 P HA -0.183 nan 4.420 nan 0.000 0.216 164 P C 1.056 178.449 177.300 0.155 0.000 1.150 164 P CA 1.242 64.419 63.100 0.129 0.000 0.843 164 P CB 0.686 32.431 31.700 0.074 0.000 0.787 165 E N -1.286 119.020 120.200 0.176 0.000 2.107 165 E HA -0.135 4.216 4.350 0.002 0.000 0.191 165 E C 1.949 178.681 176.600 0.221 0.000 0.982 165 E CA 0.575 57.070 56.400 0.159 0.000 0.809 165 E CB -0.577 29.202 29.700 0.131 0.000 0.756 165 E HN 0.201 nan 8.360 nan 0.000 0.459 166 F N 1.477 121.521 119.950 0.157 0.000 2.171 166 F HA -0.187 4.341 4.527 0.002 0.000 0.300 166 F C 1.983 177.939 175.800 0.261 0.000 1.090 166 F CA 0.954 59.081 58.000 0.211 0.000 1.293 166 F CB -0.213 38.895 39.000 0.179 0.000 1.013 166 F HN -0.224 nan 8.300 nan 0.000 0.486 167 V N 0.580 120.537 119.914 0.071 0.000 2.358 167 V HA -0.311 3.810 4.120 0.002 0.000 0.246 167 V C 2.471 178.569 176.094 0.007 0.000 1.047 167 V CA 2.173 64.480 62.300 0.012 0.000 1.035 167 V CB -0.901 31.033 31.823 0.184 0.000 0.658 167 V HN 0.458 nan 8.190 nan 0.000 0.452 168 Q N -0.121 119.713 119.800 0.057 0.000 2.096 168 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 168 Q C 2.506 178.527 176.000 0.033 0.000 0.982 168 Q CA 1.746 57.577 55.803 0.046 0.000 0.850 168 Q CB -0.048 28.724 28.738 0.056 0.000 0.901 168 Q HN 0.527 nan 8.270 nan 0.000 0.422 169 R N -0.216 120.326 120.500 0.070 0.000 2.075 169 R HA -0.082 4.260 4.340 0.002 0.000 0.232 169 R C 2.421 178.854 176.300 0.221 0.000 1.126 169 R CA 1.160 57.352 56.100 0.153 0.000 0.963 169 R CB -0.195 30.114 30.300 0.017 0.000 0.858 169 R HN 0.322 nan 8.270 nan 0.000 0.435 170 L N 0.897 122.201 121.223 0.135 0.000 2.046 170 L HA -0.201 4.140 4.340 0.002 0.000 0.208 170 L C 2.478 179.343 176.870 -0.007 0.000 1.077 170 L CA 1.575 56.442 54.840 0.045 0.000 0.747 170 L CB -0.531 41.367 42.059 -0.269 0.000 0.896 170 L HN 0.346 nan 8.230 nan 0.000 0.432 171 E N 0.012 120.197 120.200 -0.024 0.000 2.268 171 E HA -0.271 4.080 4.350 0.002 0.000 0.195 171 E C 1.872 178.427 176.600 -0.076 0.000 0.995 171 E CA 1.364 57.746 56.400 -0.030 0.000 0.836 171 E CB -0.096 29.606 29.700 0.004 0.000 0.763 171 E HN 0.592 nan 8.360 nan 0.000 0.491 172 E N -0.318 119.798 120.200 -0.140 0.000 2.244 172 E HA -0.042 4.309 4.350 0.002 0.000 0.196 172 E C 1.733 178.091 176.600 -0.404 0.000 0.939 172 E CA 0.153 56.365 56.400 -0.313 0.000 0.884 172 E CB 0.285 29.698 29.700 -0.479 0.000 0.850 172 E HN 0.401 nan 8.360 nan 0.000 0.481 173 H N -0.355 118.703 119.070 -0.020 0.000 2.604 173 H HA 0.215 4.772 4.556 0.002 0.000 0.273 173 H C 1.291 176.656 175.328 0.062 0.000 0.971 173 H CA 0.766 56.817 56.048 0.004 0.000 1.249 173 H CB 0.886 30.610 29.762 -0.064 0.000 1.449 173 H HN 0.281 nan 8.280 nan 0.000 0.512 174 G N 1.385 110.279 108.800 0.157 0.000 2.569 174 G HA2 -0.273 3.688 3.960 0.002 0.000 0.259 174 G HA3 -0.273 3.688 3.960 0.002 0.000 0.259 174 G C -0.471 174.468 174.900 0.066 0.000 1.263 174 G CA 0.156 45.296 45.100 0.067 0.000 0.928 174 G HN 0.246 nan 8.290 nan 0.000 0.572 175 L N -1.202 119.999 121.223 -0.035 0.000 2.359 175 L HA 0.845 5.186 4.340 0.002 0.000 0.256 175 L C -0.637 176.125 176.870 -0.181 0.000 1.026 175 L CA -1.068 53.659 54.840 -0.187 0.000 0.828 175 L CB 2.052 43.842 42.059 -0.448 0.000 1.406 175 L HN 0.769 nan 8.230 nan 0.000 0.413 176 L N 0.557 121.617 121.223 -0.272 0.000 2.381 176 L HA 0.596 4.938 4.340 0.002 0.000 0.268 176 L C -1.674 175.066 176.870 -0.217 0.000 0.997 176 L CA -0.106 54.666 54.840 -0.114 0.000 0.818 176 L CB 1.799 43.857 42.059 -0.001 0.000 1.310 176 L HN 0.286 nan 8.230 nan 0.000 0.416 177 Y N 3.464 123.848 120.300 0.141 0.000 2.409 177 Y HA 0.708 5.260 4.550 0.002 0.000 0.343 177 Y C -0.479 175.544 175.900 0.205 0.000 0.973 177 Y CA -0.905 57.335 58.100 0.234 0.000 1.064 177 Y CB 2.228 40.904 38.460 0.359 0.000 1.207 177 Y HN 0.262 nan 8.280 nan 0.000 0.452 178 V N 4.122 124.261 119.914 0.375 0.000 2.444 178 V HA 0.558 4.680 4.120 0.002 0.000 0.294 178 V C -0.631 175.600 176.094 0.229 0.000 1.022 178 V CA -0.956 61.481 62.300 0.229 0.000 0.850 178 V CB 1.726 33.641 31.823 0.153 0.000 0.992 178 V HN 0.698 nan 8.190 nan 0.000 0.426 179 R N 3.517 124.073 120.500 0.093 0.000 2.521 179 R HA 0.604 4.946 4.340 0.002 0.000 0.295 179 R C -1.328 174.954 176.300 -0.031 0.000 1.183 179 R CA -0.366 55.708 56.100 -0.043 0.000 0.957 179 R CB 1.679 31.812 30.300 -0.278 0.000 1.171 179 R HN 0.598 nan 8.270 nan 0.000 0.494 180 V N 5.843 125.759 119.914 0.002 0.000 2.530 180 V HA 0.309 4.430 4.120 0.002 0.000 0.282 180 V C 0.178 176.282 176.094 0.018 0.000 1.048 180 V CA -0.356 61.959 62.300 0.026 0.000 0.997 180 V CB 1.010 32.860 31.823 0.046 0.000 0.987 180 V HN 0.573 nan 8.190 nan 0.000 0.477 181 L N 4.217 125.481 121.223 0.068 0.000 2.362 181 L HA 0.708 5.049 4.340 0.002 0.000 0.275 181 L C 0.915 177.907 176.870 0.203 0.000 0.998 181 L CA -0.452 54.445 54.840 0.095 0.000 0.820 181 L CB 1.690 43.812 42.059 0.105 0.000 1.270 181 L HN 0.764 nan 8.230 nan 0.000 0.415 182 G N 0.496 109.378 108.800 0.137 0.000 2.570 182 G HA2 0.067 4.028 3.960 0.002 0.000 0.276 182 G HA3 0.067 4.028 3.960 0.002 0.000 0.276 182 G C 0.472 175.491 174.900 0.199 0.000 1.346 182 G CA -0.165 45.031 45.100 0.160 0.000 1.034 182 G HN 0.828 nan 8.290 nan 0.000 0.512 183 E N -1.137 119.131 120.200 0.114 0.000 2.170 183 E HA -0.018 4.333 4.350 0.002 0.000 0.191 183 E C -0.032 176.372 176.600 -0.326 0.000 0.981 183 E CA 0.485 56.808 56.400 -0.129 0.000 0.830 183 E CB 0.187 29.906 29.700 0.031 0.000 0.775 183 E HN 0.473 nan 8.360 nan 0.000 0.470 184 D N 0.176 120.487 120.400 -0.148 0.000 2.592 184 D HA 0.201 4.843 4.640 0.002 0.000 0.259 184 D C -0.752 175.490 176.300 -0.098 0.000 1.144 184 D CA -0.475 53.440 54.000 -0.142 0.000 1.080 184 D CB 0.843 41.588 40.800 -0.091 0.000 1.225 184 D HN -0.035 nan 8.370 nan 0.000 0.619 185 D N 0.220 120.572 120.400 -0.081 0.000 2.168 185 D HA 0.280 4.921 4.640 0.002 0.000 0.246 185 D C -0.826 175.450 176.300 -0.039 0.000 1.050 185 D CA -0.241 53.723 54.000 -0.059 0.000 0.857 185 D CB 1.649 42.414 40.800 -0.058 0.000 1.169 185 D HN 0.197 nan 8.370 nan 0.000 0.453 186 D N 1.415 121.797 120.400 -0.031 0.000 2.414 186 D HA 0.204 4.846 4.640 0.002 0.000 0.232 186 D C -1.673 174.617 176.300 -0.018 0.000 1.070 186 D CA -1.998 51.990 54.000 -0.021 0.000 0.839 186 D CB 1.627 42.419 40.800 -0.014 0.000 1.079 186 D HN -0.034 nan 8.370 nan 0.000 0.521 187 P HA -0.050 nan 4.420 nan 0.000 0.239 187 P C 0.737 178.030 177.300 -0.012 0.000 1.184 187 P CA 0.309 63.402 63.100 -0.011 0.000 0.760 187 P CB 0.568 32.262 31.700 -0.010 0.000 0.884 188 S N -0.910 114.783 115.700 -0.012 0.000 2.441 188 S HA 0.046 4.517 4.470 0.002 0.000 0.224 188 S C 1.173 175.768 174.600 -0.009 0.000 1.043 188 S CA -0.008 58.185 58.200 -0.013 0.000 0.948 188 S CB -0.437 62.756 63.200 -0.011 0.000 0.810 188 S HN 0.221 nan 8.310 nan 0.000 0.504 189 S N 1.330 117.027 115.700 -0.006 0.000 2.593 189 S HA 0.290 4.761 4.470 0.002 0.000 0.269 189 S C -1.899 172.704 174.600 0.005 0.000 1.334 189 S CA -1.078 57.123 58.200 0.001 0.000 1.015 189 S CB 0.782 63.980 63.200 -0.003 0.000 0.912 189 S HN 0.154 nan 8.310 nan 0.000 0.541 190 P HA 0.116 nan 4.420 nan 0.000 0.221 190 P C 0.056 177.370 177.300 0.023 0.000 1.150 190 P CA 0.981 64.103 63.100 0.037 0.000 0.800 190 P CB -0.137 31.606 31.700 0.072 0.000 0.787 191 I N -5.821 114.745 120.570 -0.006 0.000 2.926 191 I HA 0.536 4.707 4.170 0.002 0.000 0.295 191 I C 0.494 176.559 176.117 -0.086 0.000 1.463 191 I CA -0.720 60.532 61.300 -0.081 0.000 0.892 191 I CB 0.884 38.762 38.000 -0.203 0.000 1.874 191 I HN -0.278 nan 8.210 nan 0.000 0.620 192 G N 3.702 112.471 108.800 -0.053 0.000 3.440 192 G HA2 0.128 4.089 3.960 0.002 0.000 0.263 192 G HA3 0.128 4.089 3.960 0.002 0.000 0.263 192 G C 0.618 175.484 174.900 -0.057 0.000 1.236 192 G CA -0.591 44.481 45.100 -0.047 0.000 0.927 192 G HN 0.672 nan 8.290 nan 0.000 0.530 193 R N -0.059 120.393 120.500 -0.081 0.000 2.441 193 R HA 0.559 4.901 4.340 0.002 0.000 0.284 193 R C 0.441 176.687 176.300 -0.090 0.000 1.070 193 R CA -0.210 55.839 56.100 -0.085 0.000 1.047 193 R CB 0.821 31.062 30.300 -0.098 0.000 1.016 193 R HN -0.018 nan 8.270 nan 0.000 0.477 194 G N 1.528 110.271 108.800 -0.095 0.000 2.537 194 G HA2 0.109 4.070 3.960 0.002 0.000 0.297 194 G HA3 0.109 4.070 3.960 0.002 0.000 0.297 194 G C 0.463 175.320 174.900 -0.071 0.000 1.310 194 G CA -0.864 44.182 45.100 -0.089 0.000 1.027 194 G HN 0.998 nan 8.290 nan 0.000 0.505 195 W N -0.663 120.643 121.300 0.010 0.000 2.443 195 W HA 0.076 4.737 4.660 0.002 0.000 0.296 195 W C 1.438 178.018 176.519 0.102 0.000 1.202 195 W CA 0.651 58.010 57.345 0.024 0.000 1.312 195 W CB -0.338 29.321 29.460 0.333 0.000 1.120 195 W HN 0.439 nan 8.180 nan 0.000 0.536 196 K N 0.836 120.946 120.400 -0.484 0.000 2.209 196 K HA -0.145 4.176 4.320 0.002 0.000 0.204 196 K C 2.451 178.995 176.600 -0.093 0.000 1.048 196 K CA 1.744 57.789 56.287 -0.404 0.000 0.940 196 K CB -0.166 31.869 32.500 -0.775 0.000 0.729 196 K HN 0.073 nan 8.250 nan 0.000 0.451 197 S N -0.020 115.605 115.700 -0.125 0.000 2.404 197 S HA -0.066 4.405 4.470 0.002 0.000 0.223 197 S C 1.895 176.482 174.600 -0.022 0.000 1.040 197 S CA 1.160 59.327 58.200 -0.055 0.000 0.957 197 S CB -0.105 63.048 63.200 -0.078 0.000 0.826 197 S HN 0.202 nan 8.310 nan 0.000 0.491 198 T N 1.656 116.127 114.554 -0.139 0.000 2.652 198 T HA -0.047 4.305 4.350 0.002 0.000 0.267 198 T C 0.934 175.514 174.700 -0.199 0.000 1.039 198 T CA 1.570 63.505 62.100 -0.275 0.000 1.153 198 T CB -0.452 68.015 68.868 -0.669 0.000 0.863 198 T HN 0.462 nan 8.240 nan 0.000 0.428 199 F N 0.808 120.838 119.950 0.134 0.000 2.732 199 F HA 0.442 4.970 4.527 0.002 0.000 0.303 199 F C 0.920 176.789 175.800 0.115 0.000 1.110 199 F CA -0.861 57.210 58.000 0.118 0.000 1.355 199 F CB -1.039 38.083 39.000 0.204 0.000 1.081 199 F HN -0.015 nan 8.300 nan 0.000 0.565 200 L N 0.367 121.731 121.223 0.236 0.000 3.781 200 L HA -0.294 4.048 4.340 0.002 0.000 0.426 200 L C -0.403 176.607 176.870 0.233 0.000 1.197 200 L CA 0.535 55.492 54.840 0.195 0.000 0.907 200 L CB -2.630 39.534 42.059 0.175 0.000 1.812 200 L HN 0.170 nan 8.230 nan 0.000 0.956 201 T N -2.082 112.658 114.554 0.309 0.000 2.900 201 T HA 0.507 4.859 4.350 0.002 0.000 0.295 201 T C 0.750 175.672 174.700 0.370 0.000 1.044 201 T CA -0.212 62.105 62.100 0.361 0.000 0.995 201 T CB 1.711 70.811 68.868 0.387 0.000 1.072 201 T HN 0.359 nan 8.240 nan 0.000 0.473 202 H N -0.037 119.142 119.070 0.182 0.000 2.729 202 H HA 0.261 4.818 4.556 0.002 0.000 0.263 202 H C -0.046 175.453 175.328 0.285 0.000 0.961 202 H CA -0.184 55.930 56.048 0.110 0.000 1.217 202 H CB 0.205 29.985 29.762 0.029 0.000 1.447 202 H HN 0.503 nan 8.280 nan 0.000 0.496 203 D N 1.256 121.488 120.400 -0.279 0.000 2.255 203 D HA 0.137 4.778 4.640 0.002 0.000 0.249 203 D C 1.050 177.368 176.300 0.030 0.000 1.078 203 D CA -0.397 53.488 54.000 -0.192 0.000 0.896 203 D CB 1.872 42.477 40.800 -0.325 0.000 1.194 203 D HN -0.015 nan 8.370 nan 0.000 0.429 204 K N 1.886 122.196 120.400 -0.151 0.000 2.001 204 K HA -0.099 4.222 4.320 0.002 0.000 0.208 204 K C 1.542 178.202 176.600 0.100 0.000 1.048 204 K CA 0.749 56.854 56.287 -0.302 0.000 0.932 204 K CB -0.068 31.924 32.500 -0.847 0.000 0.715 204 K HN 0.452 nan 8.250 nan 0.000 0.437 205 N N 1.408 120.117 118.700 0.016 0.000 2.043 205 N HA -0.177 4.564 4.740 0.002 0.000 0.193 205 N C 1.966 177.491 175.510 0.025 0.000 1.037 205 N CA 1.254 54.329 53.050 0.040 0.000 0.851 205 N CB -0.432 38.054 38.487 -0.002 0.000 1.027 205 N HN 0.127 nan 8.380 nan 0.000 0.422 206 L N 0.795 122.025 121.223 0.011 0.000 2.187 206 L HA -0.170 4.171 4.340 0.002 0.000 0.213 206 L C 2.389 179.272 176.870 0.021 0.000 1.100 206 L CA 0.966 55.813 54.840 0.012 0.000 0.765 206 L CB -0.433 41.633 42.059 0.012 0.000 0.904 206 L HN 0.158 nan 8.230 nan 0.000 0.437 207 A N 0.065 122.933 122.820 0.080 0.000 1.835 207 A HA -0.212 4.109 4.320 0.002 0.000 0.213 207 A C 2.196 179.616 177.584 -0.273 0.000 1.210 207 A CA 1.240 53.301 52.037 0.040 0.000 0.605 207 A CB -0.598 18.632 19.000 0.382 0.000 0.860 207 A HN 0.369 nan 8.150 nan 0.000 0.447 208 E N -0.517 119.596 120.200 -0.145 0.000 2.333 208 E HA -0.274 4.077 4.350 0.002 0.000 0.200 208 E C 2.035 178.480 176.600 -0.259 0.000 1.010 208 E CA 1.352 57.557 56.400 -0.325 0.000 0.841 208 E CB -0.075 29.502 29.700 -0.206 0.000 0.757 208 E HN 0.759 nan 8.360 nan 0.000 0.508 209 Q N 0.053 119.749 119.800 -0.173 0.000 2.033 209 Q HA -0.084 4.257 4.340 0.002 0.000 0.196 209 Q C 2.017 177.916 176.000 -0.167 0.000 0.970 209 Q CA 0.773 56.498 55.803 -0.131 0.000 0.828 209 Q CB 0.130 28.826 28.738 -0.071 0.000 0.895 209 Q HN 0.174 nan 8.270 nan 0.000 0.440 210 R N -0.075 120.303 120.500 -0.203 0.000 2.237 210 R HA -0.032 4.310 4.340 0.002 0.000 0.219 210 R C 2.090 178.202 176.300 -0.314 0.000 1.080 210 R CA 0.712 56.694 56.100 -0.195 0.000 0.995 210 R CB -0.129 30.092 30.300 -0.132 0.000 0.875 210 R HN 0.260 nan 8.270 nan 0.000 0.462 211 A N 0.690 123.193 122.820 -0.528 0.000 1.897 211 A HA -0.074 4.248 4.320 0.002 0.000 0.215 211 A C 2.279 179.724 177.584 -0.230 0.000 1.181 211 A CA 1.068 52.780 52.037 -0.542 0.000 0.620 211 A CB -0.292 18.301 19.000 -0.678 0.000 0.821 211 A HN 0.094 nan 8.150 nan 0.000 0.443 212 V N 0.696 120.492 119.914 -0.196 0.000 2.358 212 V HA -0.216 3.905 4.120 0.002 0.000 0.246 212 V C 2.021 178.071 176.094 -0.073 0.000 1.047 212 V CA 2.056 64.287 62.300 -0.114 0.000 1.035 212 V CB -0.811 30.951 31.823 -0.102 0.000 0.658 212 V HN 0.510 nan 8.190 nan 0.000 0.452 213 D N 0.243 120.597 120.400 -0.077 0.000 2.178 213 D HA -0.111 4.530 4.640 0.002 0.000 0.201 213 D C 1.896 178.183 176.300 -0.022 0.000 0.980 213 D CA 1.208 55.182 54.000 -0.044 0.000 0.842 213 D CB 0.066 40.840 40.800 -0.044 0.000 0.948 213 D HN 0.373 nan 8.370 nan 0.000 0.472 214 L N -0.242 120.969 121.223 -0.021 0.000 2.591 214 L HA 0.128 4.469 4.340 0.002 0.000 0.228 214 L C 1.094 177.982 176.870 0.030 0.000 1.133 214 L CA 0.135 54.990 54.840 0.025 0.000 0.880 214 L CB 0.045 42.152 42.059 0.081 0.000 1.033 214 L HN 0.022 nan 8.230 nan 0.000 0.450 215 G N 0.992 109.795 108.800 0.005 0.000 2.289 215 G HA2 -0.277 3.684 3.960 0.002 0.000 0.280 215 G HA3 -0.277 3.684 3.960 0.002 0.000 0.280 215 G C -0.184 174.731 174.900 0.025 0.000 1.089 215 G CA 0.105 45.213 45.100 0.014 0.000 0.939 215 G HN 0.269 nan 8.290 nan 0.000 0.499 216 M N -1.047 118.554 119.600 0.001 0.000 2.644 216 M HA 0.522 5.003 4.480 0.002 0.000 0.304 216 M C 0.168 176.444 176.300 -0.039 0.000 1.215 216 M CA -0.794 54.514 55.300 0.012 0.000 0.871 216 M CB 2.202 34.835 32.600 0.055 0.000 1.740 216 M HN -0.016 nan 8.290 nan 0.000 0.464 217 K N 2.200 122.582 120.400 -0.031 0.000 2.360 217 K HA 0.398 4.719 4.320 0.002 0.000 0.235 217 K C -1.378 175.149 176.600 -0.122 0.000 1.077 217 K CA -0.520 55.725 56.287 -0.071 0.000 1.035 217 K CB 0.619 33.099 32.500 -0.034 0.000 1.623 217 K HN 0.394 nan 8.250 nan 0.000 0.462 218 L N 3.315 124.406 121.223 -0.221 0.000 2.331 218 L HA 0.128 4.469 4.340 0.002 0.000 0.278 218 L C -0.308 176.281 176.870 -0.469 0.000 1.106 218 L CA 0.363 54.979 54.840 -0.373 0.000 0.824 218 L CB 0.357 42.074 42.059 -0.569 0.000 1.142 218 L HN 0.531 nan 8.230 nan 0.000 0.443 219 E N 4.013 123.947 120.200 -0.443 0.000 2.316 219 E HA 0.190 4.542 4.350 0.002 0.000 0.254 219 E C -1.518 174.902 176.600 -0.300 0.000 0.902 219 E CA -0.729 55.458 56.400 -0.355 0.000 0.801 219 E CB 0.191 29.797 29.700 -0.156 0.000 1.270 219 E HN 0.549 nan 8.360 nan 0.000 0.414 220 W N 2.762 123.984 121.300 -0.131 0.000 2.391 220 W HA 0.015 4.676 4.660 0.002 0.000 0.339 220 W C 0.387 176.862 176.519 -0.074 0.000 1.252 220 W CA 0.062 57.316 57.345 -0.152 0.000 1.304 220 W CB 0.571 29.921 29.460 -0.183 0.000 1.179 220 W HN 0.331 nan 8.180 nan 0.000 0.567 221 T N 3.027 117.726 114.554 0.242 0.000 2.928 221 T HA 0.078 4.429 4.350 0.002 0.000 0.284 221 T C 1.120 175.901 174.700 0.136 0.000 1.008 221 T CA -0.758 61.433 62.100 0.152 0.000 1.057 221 T CB 1.515 70.466 68.868 0.138 0.000 1.018 221 T HN 0.456 nan 8.240 nan 0.000 0.493 222 E N 1.535 121.792 120.200 0.095 0.000 2.055 222 E HA -0.197 4.155 4.350 0.002 0.000 0.209 222 E C 0.981 177.626 176.600 0.075 0.000 1.036 222 E CA 1.589 58.032 56.400 0.072 0.000 0.849 222 E CB -0.050 29.683 29.700 0.056 0.000 0.767 222 E HN 0.730 nan 8.360 nan 0.000 0.461 223 D N -0.066 120.384 120.400 0.083 0.000 2.977 223 D HA 0.017 4.659 4.640 0.002 0.000 0.241 223 D C 0.766 177.141 176.300 0.124 0.000 1.206 223 D CA 0.684 54.736 54.000 0.085 0.000 0.902 223 D CB -0.263 40.582 40.800 0.075 0.000 1.131 223 D HN 0.407 nan 8.370 nan 0.000 0.447 224 G N -0.113 108.767 108.800 0.133 0.000 2.200 224 G HA2 -0.257 3.704 3.960 0.002 0.000 0.267 224 G HA3 -0.257 3.704 3.960 0.002 0.000 0.267 224 G C 0.652 175.781 174.900 0.380 0.000 0.993 224 G CA 0.256 45.477 45.100 0.202 0.000 0.701 224 G HN 0.781 nan 8.290 nan 0.000 0.524 225 G N -1.066 107.923 108.800 0.315 0.000 2.531 225 G HA2 0.890 4.851 3.960 0.002 0.000 0.281 225 G HA3 0.890 4.851 3.960 0.002 0.000 0.281 225 G C -0.089 175.036 174.900 0.374 0.000 1.382 225 G CA 0.067 45.400 45.100 0.388 0.000 1.045 225 G HN 1.641 nan 8.290 nan 0.000 0.533 226 A N -0.770 122.226 122.820 0.293 0.000 2.549 226 A HA 0.734 5.056 4.320 0.002 0.000 0.297 226 A C -0.810 176.805 177.584 0.052 0.000 1.061 226 A CA -0.636 51.470 52.037 0.114 0.000 0.690 226 A CB 1.799 20.817 19.000 0.030 0.000 1.287 226 A HN 0.588 nan 8.150 nan 0.000 0.402 227 K N 1.647 122.028 120.400 -0.032 0.000 2.559 227 K HA 0.532 4.853 4.320 0.002 0.000 0.249 227 K C -0.907 175.665 176.600 -0.047 0.000 0.958 227 K CA -0.126 56.153 56.287 -0.012 0.000 0.901 227 K CB 1.318 33.821 32.500 0.004 0.000 1.124 227 K HN 0.720 nan 8.250 nan 0.000 0.437 228 T N 1.956 116.502 114.554 -0.014 0.000 2.922 228 T HA 0.429 4.780 4.350 0.002 0.000 0.285 228 T C -0.813 173.909 174.700 0.037 0.000 1.005 228 T CA -0.479 61.621 62.100 -0.000 0.000 1.061 228 T CB 1.405 70.298 68.868 0.043 0.000 1.007 228 T HN 0.253 nan 8.240 nan 0.000 0.502 229 V N 3.200 123.141 119.914 0.045 0.000 2.623 229 V HA 0.545 4.667 4.120 0.002 0.000 0.304 229 V C -0.599 175.559 176.094 0.108 0.000 1.054 229 V CA -0.770 61.581 62.300 0.086 0.000 0.882 229 V CB 1.875 33.731 31.823 0.054 0.000 1.002 229 V HN 0.852 nan 8.190 nan 0.000 0.424 230 M N 3.751 123.463 119.600 0.186 0.000 2.327 230 M HA 0.796 5.277 4.480 0.002 0.000 0.298 230 M C 0.012 176.459 176.300 0.244 0.000 1.065 230 M CA 0.440 55.861 55.300 0.200 0.000 0.916 230 M CB 2.004 34.730 32.600 0.211 0.000 1.630 230 M HN 1.096 nan 8.290 nan 0.000 0.442 231 G N 4.070 112.968 108.800 0.163 0.000 2.384 231 G HA2 -0.013 3.948 3.960 0.002 0.000 0.668 231 G HA3 -0.013 3.948 3.960 0.002 0.000 0.668 231 G C -3.289 171.662 174.900 0.085 0.000 1.280 231 G CA -1.086 44.096 45.100 0.137 0.000 0.992 231 G HN 0.568 nan 8.290 nan 0.000 0.512 232 P HA 0.473 nan 4.420 nan 0.000 0.266 232 P C 0.026 177.372 177.300 0.077 0.000 1.195 232 P CA 0.453 63.595 63.100 0.070 0.000 0.768 232 P CB 0.589 32.327 31.700 0.062 0.000 0.838 233 I N -1.483 119.140 120.570 0.087 0.000 2.994 233 I HA 0.619 4.790 4.170 0.002 0.000 0.306 233 I C -3.011 173.137 176.117 0.051 0.000 1.195 233 I CA -3.453 57.897 61.300 0.085 0.000 1.001 233 I CB 1.959 40.044 38.000 0.141 0.000 1.244 233 I HN 0.043 nan 8.210 nan 0.000 0.437 234 P HA 0.296 nan 4.420 nan 0.000 0.273 234 P C -0.156 177.121 177.300 -0.039 0.000 1.250 234 P CA -0.170 62.919 63.100 -0.018 0.000 0.793 234 P CB 0.994 32.676 31.700 -0.031 0.000 1.011 235 A N 0.687 123.443 122.820 -0.106 0.000 2.226 235 A HA 0.228 4.549 4.320 0.002 0.000 0.207 235 A C 0.331 177.779 177.584 -0.227 0.000 1.293 235 A CA 0.438 52.340 52.037 -0.226 0.000 0.968 235 A CB 0.139 18.907 19.000 -0.387 0.000 1.044 235 A HN 0.372 nan 8.150 nan 0.000 0.493 236 I N 2.075 122.578 120.570 -0.112 0.000 2.428 236 I HA 0.314 4.486 4.170 0.002 0.000 0.279 236 I C -0.372 175.735 176.117 -0.017 0.000 1.040 236 I CA -0.162 61.116 61.300 -0.036 0.000 1.171 236 I CB 0.470 38.482 38.000 0.020 0.000 1.312 236 I HN 0.192 nan 8.210 nan 0.000 0.470 237 K N 4.317 124.716 120.400 -0.002 0.000 2.209 237 K HA 0.403 4.724 4.320 0.002 0.000 0.238 237 K C -1.047 175.660 176.600 0.178 0.000 1.028 237 K CA -0.692 55.614 56.287 0.033 0.000 0.935 237 K CB 1.327 33.740 32.500 -0.146 0.000 1.162 237 K HN 0.276 nan 8.250 nan 0.000 0.485 238 Y N 1.436 121.802 120.300 0.111 0.000 2.363 238 Y HA 0.118 4.670 4.550 0.002 0.000 0.325 238 Y C -1.126 174.786 175.900 0.021 0.000 0.984 238 Y CA -1.393 56.739 58.100 0.053 0.000 1.248 238 Y CB 0.853 39.300 38.460 -0.022 0.000 1.116 238 Y HN 0.549 nan 8.280 nan 0.000 0.470 239 D N 4.489 124.657 120.400 -0.387 0.000 2.346 239 D HA 0.028 4.669 4.640 0.002 0.000 0.260 239 D C 0.710 176.457 176.300 -0.921 0.000 1.252 239 D CA 0.427 53.998 54.000 -0.715 0.000 0.895 239 D CB 1.030 41.667 40.800 -0.271 0.000 1.097 239 D HN 0.632 nan 8.370 nan 0.000 0.489 240 E N 2.045 121.753 120.200 -0.821 0.000 2.152 240 E HA -0.140 4.211 4.350 0.002 0.000 0.192 240 E C 1.891 178.273 176.600 -0.362 0.000 0.983 240 E CA 0.945 57.058 56.400 -0.478 0.000 0.818 240 E CB -0.208 29.330 29.700 -0.270 0.000 0.758 240 E HN 0.674 nan 8.360 nan 0.000 0.467 241 S N 0.769 116.230 115.700 -0.397 0.000 2.419 241 S HA -0.091 4.380 4.470 0.002 0.000 0.233 241 S C 1.714 176.289 174.600 -0.041 0.000 1.016 241 S CA 0.762 58.845 58.200 -0.196 0.000 0.974 241 S CB -0.126 62.973 63.200 -0.168 0.000 0.786 241 S HN 0.184 nan 8.310 nan 0.000 0.492 242 R N 0.394 120.784 120.500 -0.185 0.000 2.535 242 R HA 0.311 4.652 4.340 0.002 0.000 0.323 242 R C -0.695 175.469 176.300 -0.227 0.000 0.979 242 R CA -0.077 55.925 56.100 -0.164 0.000 1.120 242 R CB -0.064 30.065 30.300 -0.284 0.000 1.306 242 R HN 0.313 nan 8.270 nan 0.000 0.540 243 N N 2.403 120.906 118.700 -0.328 0.000 2.671 243 N HA -0.219 4.522 4.740 0.002 0.000 0.261 243 N C -1.178 174.170 175.510 -0.270 0.000 1.053 243 N CA 1.125 54.000 53.050 -0.291 0.000 0.732 243 N CB -0.622 37.862 38.487 -0.004 0.000 0.887 243 N HN 0.478 nan 8.380 nan 0.000 0.546 244 R N -1.594 118.559 120.500 -0.578 0.000 2.663 244 R HA 0.445 4.787 4.340 0.002 0.000 0.267 244 R C -1.255 174.886 176.300 -0.265 0.000 1.038 244 R CA -1.167 54.791 56.100 -0.237 0.000 0.886 244 R CB 1.457 31.642 30.300 -0.191 0.000 1.249 244 R HN -0.048 nan 8.270 nan 0.000 0.463 245 K N 1.259 121.596 120.400 -0.104 0.000 2.118 245 K HA 0.481 4.802 4.320 0.002 0.000 0.264 245 K C -0.054 176.438 176.600 -0.181 0.000 1.000 245 K CA -0.685 55.495 56.287 -0.178 0.000 0.929 245 K CB 1.802 34.012 32.500 -0.484 0.000 1.021 245 K HN 0.502 nan 8.250 nan 0.000 0.463 246 V N -2.184 117.721 119.914 -0.015 0.000 3.102 246 V HA 0.370 4.491 4.120 0.002 0.000 0.312 246 V C -0.749 175.525 176.094 0.300 0.000 1.135 246 V CA -1.123 61.287 62.300 0.184 0.000 1.022 246 V CB 1.748 33.719 31.823 0.246 0.000 1.056 246 V HN 0.974 nan 8.190 nan 0.000 0.436 247 W N 2.893 124.295 121.300 0.169 0.000 1.564 247 W HA 0.328 4.989 4.660 0.002 0.000 0.448 247 W C -0.476 176.158 176.519 0.192 0.000 0.601 247 W CA -0.613 56.842 57.345 0.183 0.000 2.326 247 W CB 0.340 29.894 29.460 0.157 0.000 1.355 247 W HN 0.676 nan 8.180 nan 0.000 0.382 248 F N 4.981 124.850 119.950 -0.136 0.000 2.652 248 F HA 0.105 4.634 4.527 0.002 0.000 0.352 248 F C -0.101 175.530 175.800 -0.283 0.000 1.259 248 F CA 0.120 57.852 58.000 -0.447 0.000 1.249 248 F CB -0.681 37.932 39.000 -0.645 0.000 1.628 248 F HN 0.192 nan 8.300 nan 0.000 0.654 249 N N -0.727 117.933 118.700 -0.066 0.000 2.927 249 N HA 0.307 5.048 4.740 0.002 0.000 0.248 249 N C -1.200 174.321 175.510 0.018 0.000 1.443 249 N CA -0.897 52.135 53.050 -0.030 0.000 0.870 249 N CB 1.293 39.670 38.487 -0.184 0.000 1.444 249 N HN -0.159 nan 8.380 nan 0.000 0.519 250 S N 0.323 116.073 115.700 0.083 0.000 2.484 250 S HA 0.153 4.624 4.470 0.002 0.000 0.242 250 S C 0.870 175.477 174.600 0.011 0.000 1.158 250 S CA -0.622 57.606 58.200 0.046 0.000 1.162 250 S CB -0.647 62.554 63.200 0.001 0.000 0.850 250 S HN 0.647 nan 8.310 nan 0.000 0.477 251 M N 1.078 120.686 119.600 0.014 0.000 2.084 251 M HA -0.111 4.371 4.480 0.002 0.000 0.259 251 M C 1.633 177.890 176.300 -0.071 0.000 1.072 251 M CA 2.161 57.433 55.300 -0.048 0.000 1.107 251 M CB -0.336 32.243 32.600 -0.036 0.000 1.299 251 M HN 0.286 nan 8.290 nan 0.000 0.413 252 V N 1.119 121.038 119.914 0.009 0.000 2.392 252 V HA -0.261 3.861 4.120 0.002 0.000 0.249 252 V C 2.715 178.761 176.094 -0.080 0.000 1.059 252 V CA 1.864 64.155 62.300 -0.015 0.000 1.051 252 V CB -1.788 30.069 31.823 0.056 0.000 0.658 252 V HN 0.695 nan 8.190 nan 0.000 0.455 253 A N -0.003 122.745 122.820 -0.120 0.000 1.902 253 A HA -0.105 4.216 4.320 0.002 0.000 0.217 253 A C 2.407 179.602 177.584 -0.649 0.000 1.181 253 A CA 2.240 54.148 52.037 -0.214 0.000 0.623 253 A CB -0.697 18.238 19.000 -0.109 0.000 0.818 253 A HN 0.569 nan 8.150 nan 0.000 0.443 254 A N -1.797 120.390 122.820 -1.055 0.000 1.840 254 A HA -0.005 4.316 4.320 0.002 0.000 0.214 254 A C 2.154 179.447 177.584 -0.485 0.000 1.198 254 A CA 1.447 52.529 52.037 -1.591 0.000 0.608 254 A CB -0.963 17.161 19.000 -1.461 0.000 0.839 254 A HN 0.573 nan 8.150 nan 0.000 0.443 255 Y N 1.438 121.521 120.300 -0.361 0.000 2.165 255 Y HA -0.248 4.303 4.550 0.002 0.000 0.286 255 Y C 2.944 178.777 175.900 -0.110 0.000 1.155 255 Y CA 2.603 60.596 58.100 -0.178 0.000 1.164 255 Y CB -0.102 38.258 38.460 -0.167 0.000 0.978 255 Y HN 0.487 nan 8.280 nan 0.000 0.513 256 T N -4.815 109.742 114.554 0.005 0.000 3.023 256 T HA 0.212 4.564 4.350 0.002 0.000 0.249 256 T C 1.939 176.644 174.700 0.008 0.000 1.050 256 T CA 0.583 62.688 62.100 0.008 0.000 1.088 256 T CB -0.254 68.612 68.868 -0.004 0.000 0.946 256 T HN 0.244 nan 8.240 nan 0.000 0.480 257 G N 0.031 108.817 108.800 -0.023 0.000 2.608 257 G HA2 0.125 4.087 3.960 0.002 0.000 0.210 257 G HA3 0.125 4.087 3.960 0.002 0.000 0.210 257 G C 0.197 175.245 174.900 0.245 0.000 1.139 257 G CA -0.485 44.660 45.100 0.075 0.000 0.812 257 G HN 0.446 nan 8.290 nan 0.000 0.529 258 W N 2.583 123.891 121.300 0.013 0.000 1.564 258 W HA 0.480 5.141 4.660 0.002 0.000 0.480 258 W C 0.254 176.771 176.519 -0.003 0.000 0.699 258 W CA -1.390 55.960 57.345 0.008 0.000 1.985 258 W CB -0.831 28.647 29.460 0.031 0.000 1.738 258 W HN 0.142 nan 8.180 nan 0.000 0.218 259 E N 3.048 123.363 120.200 0.192 0.000 2.186 259 E HA 0.293 4.644 4.350 0.002 0.000 0.255 259 E C -0.905 175.735 176.600 0.068 0.000 0.881 259 E CA -0.192 56.269 56.400 0.101 0.000 0.752 259 E CB 0.936 30.676 29.700 0.066 0.000 1.176 259 E HN 0.261 nan 8.360 nan 0.000 0.421 260 D N 1.968 122.401 120.400 0.055 0.000 2.713 260 D HA 0.097 4.738 4.640 0.002 0.000 0.306 260 D C 0.291 176.609 176.300 0.031 0.000 1.299 260 D CA -0.714 53.307 54.000 0.035 0.000 0.823 260 D CB 0.560 41.376 40.800 0.026 0.000 1.353 260 D HN 0.145 nan 8.370 nan 0.000 0.447 261 K N -0.754 119.660 120.400 0.024 0.000 2.366 261 K HA -0.145 4.177 4.320 0.002 0.000 0.202 261 K C 1.286 177.904 176.600 0.029 0.000 1.045 261 K CA 1.254 57.555 56.287 0.024 0.000 0.934 261 K CB -0.083 32.429 32.500 0.020 0.000 0.746 261 K HN 0.329 nan 8.250 nan 0.000 0.470 262 R N -0.573 119.946 120.500 0.033 0.000 2.279 262 R HA 0.133 4.475 4.340 0.002 0.000 0.195 262 R C 0.339 176.666 176.300 0.045 0.000 0.905 262 R CA 0.134 56.258 56.100 0.039 0.000 1.044 262 R CB 0.338 30.661 30.300 0.039 0.000 1.056 262 R HN 0.113 nan 8.270 nan 0.000 0.535 263 N N 1.149 119.880 118.700 0.051 0.000 2.238 263 N HA 0.093 4.834 4.740 0.002 0.000 0.302 263 N C -1.707 173.841 175.510 0.063 0.000 1.072 263 N CA -0.519 52.574 53.050 0.071 0.000 0.792 263 N CB 2.298 40.848 38.487 0.106 0.000 1.425 263 N HN -0.050 nan 8.380 nan 0.000 0.478 264 D N 1.841 122.274 120.400 0.054 0.000 2.233 264 D HA 0.264 4.905 4.640 0.002 0.000 0.240 264 D C -1.798 174.502 176.300 0.001 0.000 1.074 264 D CA -2.005 52.005 54.000 0.017 0.000 0.838 264 D CB 2.221 43.022 40.800 0.002 0.000 1.124 264 D HN 0.135 nan 8.370 nan 0.000 0.475 265 P HA -0.183 nan 4.420 nan 0.000 0.214 265 P C 1.290 178.413 177.300 -0.294 0.000 1.169 265 P CA 1.298 64.332 63.100 -0.110 0.000 0.908 265 P CB 0.241 31.859 31.700 -0.137 0.000 0.791 266 R N -0.117 120.134 120.500 -0.415 0.000 2.170 266 R HA -0.124 4.217 4.340 0.002 0.000 0.242 266 R C 1.835 178.018 176.300 -0.195 0.000 1.145 266 R CA 1.359 57.128 56.100 -0.552 0.000 0.984 266 R CB -0.688 29.432 30.300 -0.301 0.000 0.869 266 R HN 0.403 nan 8.270 nan 0.000 0.455 267 K N -0.342 120.011 120.400 -0.077 0.000 2.352 267 K HA 0.218 4.539 4.320 0.002 0.000 0.194 267 K C 1.977 178.621 176.600 0.074 0.000 1.038 267 K CA 0.488 56.785 56.287 0.017 0.000 1.023 267 K CB 0.230 32.748 32.500 0.030 0.000 0.840 267 K HN 0.018 nan 8.250 nan 0.000 0.519 268 A N 1.454 124.332 122.820 0.097 0.000 1.958 268 A HA -0.120 4.201 4.320 0.002 0.000 0.221 268 A C 1.134 178.877 177.584 0.265 0.000 1.178 268 A CA 1.481 53.674 52.037 0.259 0.000 0.642 268 A CB -0.113 19.065 19.000 0.297 0.000 0.816 268 A HN 0.157 nan 8.150 nan 0.000 0.453 269 V N -1.279 118.691 119.914 0.093 0.000 2.971 269 V HA 0.655 4.777 4.120 0.002 0.000 0.309 269 V C -0.423 175.651 176.094 -0.034 0.000 1.130 269 V CA 0.265 62.532 62.300 -0.055 0.000 0.964 269 V CB 2.351 34.048 31.823 -0.210 0.000 1.029 269 V HN 0.887 nan 8.190 nan 0.000 0.427 270 T N 2.040 116.520 114.554 -0.122 0.000 2.754 270 T HA 0.625 4.976 4.350 0.002 0.000 0.296 270 T C -0.557 174.081 174.700 -0.105 0.000 1.205 270 T CA -0.591 61.478 62.100 -0.052 0.000 1.009 270 T CB 1.114 70.005 68.868 0.039 0.000 1.368 270 T HN 0.446 nan 8.240 nan 0.000 0.509 271 F N 0.984 120.903 119.950 -0.052 0.000 2.490 271 F HA 0.473 5.001 4.527 0.002 0.000 0.336 271 F C 2.043 177.808 175.800 -0.059 0.000 1.178 271 F CA 0.787 58.749 58.000 -0.063 0.000 1.301 271 F CB 0.378 39.339 39.000 -0.064 0.000 1.175 271 F HN 0.874 nan 8.300 nan 0.000 0.593 272 G N 0.628 109.572 108.800 0.240 0.000 2.501 272 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 272 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 272 G C 0.726 175.697 174.900 0.118 0.000 1.114 272 G CA 0.976 46.155 45.100 0.132 0.000 0.757 272 G HN 0.701 nan 8.290 nan 0.000 0.559 273 D N -1.418 119.055 120.400 0.121 0.000 2.501 273 D HA 0.264 4.905 4.640 0.002 0.000 0.226 273 D C 1.535 177.851 176.300 0.027 0.000 1.198 273 D CA 0.293 54.324 54.000 0.051 0.000 0.830 273 D CB -0.270 40.526 40.800 -0.007 0.000 1.014 273 D HN 0.370 nan 8.370 nan 0.000 0.496 274 G N 1.300 110.141 108.800 0.067 0.000 2.320 274 G HA2 -0.355 3.606 3.960 0.002 0.000 0.242 274 G HA3 -0.355 3.606 3.960 0.002 0.000 0.242 274 G C 0.343 175.294 174.900 0.085 0.000 1.033 274 G CA 0.276 45.413 45.100 0.062 0.000 0.620 274 G HN 0.604 nan 8.290 nan 0.000 0.517 275 K N 2.233 122.681 120.400 0.081 0.000 2.447 275 K HA 0.339 4.660 4.320 0.002 0.000 0.281 275 K C -2.014 174.759 176.600 0.288 0.000 1.031 275 K CA -1.091 55.262 56.287 0.111 0.000 1.019 275 K CB 0.507 32.974 32.500 -0.056 0.000 0.918 275 K HN 0.146 nan 8.250 nan 0.000 0.476 276 P HA -0.041 nan 4.420 nan 0.000 0.269 276 P C -0.782 176.655 177.300 0.229 0.000 1.217 276 P CA 0.073 63.284 63.100 0.186 0.000 0.783 276 P CB 0.485 32.268 31.700 0.139 0.000 0.898 277 L N 2.646 123.920 121.223 0.085 0.000 2.360 277 L HA 0.463 4.804 4.340 0.002 0.000 0.271 277 L C -2.030 174.807 176.870 -0.056 0.000 1.057 277 L CA -2.100 52.697 54.840 -0.071 0.000 0.803 277 L CB 0.456 42.316 42.059 -0.331 0.000 1.207 277 L HN 0.219 nan 8.230 nan 0.000 0.445 278 P HA 0.166 nan 4.420 nan 0.000 0.282 278 P C 0.075 177.247 177.300 -0.213 0.000 1.274 278 P CA -0.256 62.767 63.100 -0.127 0.000 0.770 278 P CB 1.456 33.053 31.700 -0.171 0.000 0.867 279 A N 4.318 127.100 122.820 -0.064 0.000 1.892 279 A HA -0.261 4.060 4.320 0.002 0.000 0.218 279 A C 1.705 179.299 177.584 0.017 0.000 1.188 279 A CA 2.336 54.396 52.037 0.039 0.000 0.631 279 A CB -1.399 17.691 19.000 0.150 0.000 0.822 279 A HN 0.629 nan 8.150 nan 0.000 0.447 280 D N -0.479 119.893 120.400 -0.047 0.000 2.351 280 D HA -0.082 4.560 4.640 0.002 0.000 0.216 280 D C 1.406 177.652 176.300 -0.090 0.000 0.968 280 D CA 1.111 55.084 54.000 -0.045 0.000 0.899 280 D CB -0.358 40.407 40.800 -0.059 0.000 0.907 280 D HN 0.558 nan 8.370 nan 0.000 0.514 281 I N -0.160 120.264 120.570 -0.245 0.000 2.628 281 I HA -0.098 4.074 4.170 0.002 0.000 0.255 281 I C 2.066 177.982 176.117 -0.336 0.000 1.119 281 I CA 0.168 61.230 61.300 -0.396 0.000 1.448 281 I CB 0.101 37.578 38.000 -0.873 0.000 1.133 281 I HN -0.041 nan 8.210 nan 0.000 0.438 282 V N 0.582 120.272 119.914 -0.374 0.000 2.343 282 V HA -0.295 3.826 4.120 0.002 0.000 0.247 282 V C 2.221 178.180 176.094 -0.226 0.000 1.051 282 V CA 2.026 64.112 62.300 -0.357 0.000 1.036 282 V CB -0.986 30.416 31.823 -0.702 0.000 0.654 282 V HN 0.416 nan 8.190 nan 0.000 0.451 283 H N -0.878 118.127 119.070 -0.109 0.000 2.524 283 H HA -0.074 4.483 4.556 0.002 0.000 0.282 283 H C 1.976 177.284 175.328 -0.034 0.000 1.016 283 H CA 1.322 57.352 56.048 -0.030 0.000 1.270 283 H CB -0.071 29.692 29.762 0.001 0.000 1.394 283 H HN 0.461 nan 8.280 nan 0.000 0.568 284 D N -0.996 119.422 120.400 0.031 0.000 2.194 284 D HA -0.114 4.527 4.640 0.002 0.000 0.204 284 D C 2.084 178.345 176.300 -0.065 0.000 0.964 284 D CA 0.615 54.617 54.000 0.003 0.000 0.846 284 D CB -0.202 40.633 40.800 0.058 0.000 0.962 284 D HN 0.348 nan 8.370 nan 0.000 0.490 285 C N -0.380 118.875 119.300 -0.076 0.000 2.457 285 C HA 0.094 4.555 4.460 0.002 0.000 0.278 285 C C 2.545 177.473 174.990 -0.102 0.000 1.309 285 C CA 0.307 59.256 59.018 -0.115 0.000 1.735 285 C CB -1.371 26.368 27.740 -0.001 0.000 1.992 285 C HN 0.449 nan 8.230 nan 0.000 0.493 286 L N 1.653 122.839 121.223 -0.061 0.000 2.131 286 L HA -0.053 4.288 4.340 0.002 0.000 0.210 286 L C 2.714 179.583 176.870 -0.001 0.000 1.092 286 L CA 2.136 56.963 54.840 -0.021 0.000 0.759 286 L CB -0.942 41.090 42.059 -0.044 0.000 0.903 286 L HN 0.409 nan 8.230 nan 0.000 0.435 287 R N -0.397 120.093 120.500 -0.017 0.000 2.119 287 R HA -0.060 4.282 4.340 0.002 0.000 0.222 287 R C 2.224 178.484 176.300 -0.067 0.000 1.088 287 R CA 1.435 57.524 56.100 -0.018 0.000 0.984 287 R CB -0.278 30.015 30.300 -0.012 0.000 0.884 287 R HN 0.477 nan 8.270 nan 0.000 0.447 288 I N 1.031 121.524 120.570 -0.129 0.000 2.252 288 I HA -0.286 3.885 4.170 0.002 0.000 0.245 288 I C 2.143 178.129 176.117 -0.218 0.000 1.102 288 I CA 1.083 62.270 61.300 -0.189 0.000 1.385 288 I CB -0.207 37.624 38.000 -0.280 0.000 1.064 288 I HN 0.211 nan 8.210 nan 0.000 0.414 289 L N 0.441 121.510 121.223 -0.256 0.000 2.042 289 L HA -0.231 4.110 4.340 0.002 0.000 0.210 289 L C 2.485 179.217 176.870 -0.230 0.000 1.076 289 L CA 1.555 56.139 54.840 -0.426 0.000 0.749 289 L CB -0.556 41.196 42.059 -0.512 0.000 0.893 289 L HN 0.242 nan 8.230 nan 0.000 0.432 290 E N -0.075 120.121 120.200 -0.007 0.000 2.031 290 E HA -0.232 4.119 4.350 0.002 0.000 0.193 290 E C 2.142 178.769 176.600 0.045 0.000 0.994 290 E CA 1.349 57.809 56.400 0.101 0.000 0.800 290 E CB -0.049 29.706 29.700 0.091 0.000 0.752 290 E HN 0.485 nan 8.360 nan 0.000 0.447 291 E N 0.451 120.646 120.200 -0.008 0.000 2.085 291 E HA -0.190 4.161 4.350 0.002 0.000 0.194 291 E C 1.902 178.502 176.600 0.001 0.000 0.994 291 E CA 0.876 57.270 56.400 -0.009 0.000 0.801 291 E CB 0.055 29.735 29.700 -0.035 0.000 0.743 291 E HN 0.180 nan 8.360 nan 0.000 0.453 292 E N 0.291 120.468 120.200 -0.037 0.000 2.371 292 E HA -0.042 4.309 4.350 0.002 0.000 0.194 292 E C 0.989 177.632 176.600 0.071 0.000 1.012 292 E CA 0.160 56.559 56.400 -0.002 0.000 0.860 292 E CB -0.429 29.202 29.700 -0.114 0.000 0.811 292 E HN 0.295 nan 8.360 nan 0.000 0.502 293 C N 0.758 120.098 119.300 0.067 0.000 2.637 293 C HA 0.385 4.846 4.460 0.002 0.000 0.418 293 C C 0.635 175.738 174.990 0.188 0.000 1.319 293 C CA -0.931 58.205 59.018 0.196 0.000 1.949 293 C CB 0.034 28.011 27.740 0.394 0.000 2.639 293 C HN -0.084 nan 8.230 nan 0.000 0.594 294 V N 5.375 125.405 119.914 0.193 0.000 2.328 294 V HA 0.602 4.723 4.120 0.002 0.000 0.278 294 V C 0.725 176.805 176.094 -0.023 0.000 1.021 294 V CA 0.105 62.433 62.300 0.047 0.000 0.838 294 V CB 0.973 32.756 31.823 -0.067 0.000 0.999 294 V HN 1.201 nan 8.190 nan 0.000 0.447 295 A N 5.788 128.587 122.820 -0.035 0.000 2.540 295 A HA 0.657 4.978 4.320 0.002 0.000 0.340 295 A C -0.302 177.198 177.584 -0.140 0.000 1.424 295 A CA -0.391 51.598 52.037 -0.080 0.000 0.940 295 A CB 0.356 19.339 19.000 -0.029 0.000 1.149 295 A HN 0.606 nan 8.150 nan 0.000 0.505 296 V N 5.196 124.965 119.914 -0.241 0.000 2.508 296 V HA 0.216 4.337 4.120 0.002 0.000 0.281 296 V C -1.784 174.137 176.094 -0.288 0.000 1.041 296 V CA -1.215 60.928 62.300 -0.262 0.000 1.016 296 V CB 0.950 32.571 31.823 -0.338 0.000 0.984 296 V HN 0.767 nan 8.190 nan 0.000 0.478 297 P HA 0.024 nan 4.420 nan 0.000 0.271 297 P C -0.380 176.881 177.300 -0.066 0.000 1.226 297 P CA -0.267 62.785 63.100 -0.080 0.000 0.765 297 P CB 0.470 32.153 31.700 -0.028 0.000 0.835 298 W N 2.299 123.550 121.300 -0.082 0.000 2.034 298 W HA 0.194 4.855 4.660 0.002 0.000 0.357 298 W C 0.985 177.458 176.519 -0.077 0.000 1.326 298 W CA 0.217 57.508 57.345 -0.091 0.000 1.318 298 W CB 0.362 29.738 29.460 -0.139 0.000 1.193 298 W HN 0.333 nan 8.180 nan 0.000 0.620 299 Q N 0.318 120.300 119.800 0.304 0.000 2.418 299 Q HA 0.251 4.592 4.340 0.002 0.000 0.282 299 Q C -0.985 175.073 176.000 0.096 0.000 1.044 299 Q CA -1.427 54.459 55.803 0.137 0.000 0.813 299 Q CB 2.447 31.245 28.738 0.100 0.000 1.428 299 Q HN 0.382 nan 8.270 nan 0.000 0.402 300 R N -0.125 120.385 120.500 0.017 0.000 2.449 300 R HA 0.268 4.609 4.340 0.002 0.000 0.296 300 R C 0.783 177.119 176.300 0.059 0.000 1.047 300 R CA 1.912 57.990 56.100 -0.036 0.000 1.018 300 R CB -0.192 30.086 30.300 -0.036 0.000 0.962 300 R HN 0.907 nan 8.270 nan 0.000 0.428 301 G N 2.929 111.794 108.800 0.107 0.000 2.232 301 G HA2 -0.222 3.739 3.960 0.002 0.000 0.226 301 G HA3 -0.222 3.739 3.960 0.002 0.000 0.226 301 G C -0.298 174.848 174.900 0.410 0.000 0.996 301 G CA 0.027 45.321 45.100 0.323 0.000 0.626 301 G HN 0.657 nan 8.290 nan 0.000 0.509 302 D N 0.325 120.943 120.400 0.363 0.000 2.400 302 D HA 0.454 5.095 4.640 0.002 0.000 0.238 302 D C 0.262 176.930 176.300 0.614 0.000 1.157 302 D CA 0.568 54.841 54.000 0.456 0.000 0.889 302 D CB 1.837 42.916 40.800 0.466 0.000 1.199 302 D HN 0.264 nan 8.370 nan 0.000 0.436 303 V N 2.641 122.919 119.914 0.608 0.000 2.569 303 V HA 0.218 4.339 4.120 0.002 0.000 0.301 303 V C -0.509 175.939 176.094 0.590 0.000 1.044 303 V CA -0.859 61.843 62.300 0.669 0.000 0.874 303 V CB 1.888 34.164 31.823 0.756 0.000 1.002 303 V HN 0.293 nan 8.190 nan 0.000 0.424 304 L N 6.064 127.584 121.223 0.496 0.000 2.296 304 L HA 0.719 5.060 4.340 0.002 0.000 0.286 304 L C -0.933 176.055 176.870 0.196 0.000 1.023 304 L CA -0.359 54.621 54.840 0.234 0.000 0.812 304 L CB 1.471 43.609 42.059 0.131 0.000 1.223 304 L HN 0.625 nan 8.230 nan 0.000 0.421 305 L N 6.860 128.093 121.223 0.016 0.000 2.276 305 L HA 0.555 4.896 4.340 0.002 0.000 0.286 305 L C -0.910 175.849 176.870 -0.185 0.000 1.024 305 L CA 0.108 54.828 54.840 -0.199 0.000 0.826 305 L CB 0.705 42.672 42.059 -0.154 0.000 1.211 305 L HN 0.557 nan 8.230 nan 0.000 0.422 306 I N 4.385 124.821 120.570 -0.223 0.000 2.354 306 I HA 0.243 4.415 4.170 0.002 0.000 0.292 306 I C -0.524 175.526 176.117 -0.111 0.000 0.989 306 I CA -0.642 60.596 61.300 -0.104 0.000 1.188 306 I CB 1.694 39.657 38.000 -0.063 0.000 1.342 306 I HN 0.547 nan 8.210 nan 0.000 0.457 307 D N 5.696 126.094 120.400 -0.002 0.000 2.316 307 D HA 0.017 4.658 4.640 0.002 0.000 0.245 307 D C 0.712 177.110 176.300 0.162 0.000 1.171 307 D CA 0.065 54.097 54.000 0.054 0.000 0.856 307 D CB 0.880 41.739 40.800 0.098 0.000 1.090 307 D HN 0.391 nan 8.370 nan 0.000 0.476 308 N N 3.192 121.996 118.700 0.174 0.000 2.520 308 N HA -0.114 4.627 4.740 0.002 0.000 0.185 308 N C 1.178 176.886 175.510 0.330 0.000 1.068 308 N CA 0.757 53.950 53.050 0.239 0.000 0.911 308 N CB -0.101 38.523 38.487 0.229 0.000 0.961 308 N HN 0.541 nan 8.380 nan 0.000 0.446 309 W N -0.187 121.280 121.300 0.278 0.000 2.518 309 W HA 0.219 4.880 4.660 0.002 0.000 0.273 309 W C 1.924 178.569 176.519 0.209 0.000 1.247 309 W CA 0.901 58.402 57.345 0.261 0.000 1.288 309 W CB 0.096 29.643 29.460 0.145 0.000 1.107 309 W HN 0.083 nan 8.180 nan 0.000 0.586 310 A N -1.044 122.012 122.820 0.394 0.000 2.382 310 A HA 0.431 4.752 4.320 0.002 0.000 0.228 310 A C -0.092 177.636 177.584 0.240 0.000 1.217 310 A CA 0.243 52.449 52.037 0.281 0.000 0.923 310 A CB 0.141 19.236 19.000 0.159 0.000 0.979 310 A HN -0.124 nan 8.150 nan 0.000 0.515 311 V N 0.806 120.873 119.914 0.255 0.000 2.709 311 V HA 0.479 4.601 4.120 0.002 0.000 0.308 311 V C -1.043 175.039 176.094 -0.020 0.000 1.062 311 V CA -0.580 61.816 62.300 0.159 0.000 0.901 311 V CB 1.751 33.708 31.823 0.223 0.000 1.003 311 V HN 0.311 nan 8.190 nan 0.000 0.425 312 L N 5.071 126.219 121.223 -0.124 0.000 2.322 312 L HA 0.640 4.981 4.340 0.002 0.000 0.279 312 L C -0.025 176.932 176.870 0.146 0.000 1.036 312 L CA -0.313 54.365 54.840 -0.270 0.000 0.807 312 L CB 1.280 43.179 42.059 -0.267 0.000 1.226 312 L HN 0.814 nan 8.230 nan 0.000 0.433 313 H N 0.168 119.196 119.070 -0.071 0.000 2.622 313 H HA 0.819 5.376 4.556 0.002 0.000 0.363 313 H C -0.905 174.351 175.328 -0.120 0.000 1.151 313 H CA -0.784 55.266 56.048 0.003 0.000 1.184 313 H CB 1.698 31.535 29.762 0.125 0.000 1.643 313 H HN 0.614 nan 8.280 nan 0.000 0.531 314 S N 2.776 118.359 115.700 -0.195 0.000 2.921 314 S HA 0.664 5.136 4.470 0.002 0.000 0.315 314 S C -0.237 174.295 174.600 -0.113 0.000 1.087 314 S CA -1.160 56.847 58.200 -0.322 0.000 0.877 314 S CB 2.539 65.196 63.200 -0.905 0.000 1.340 314 S HN 0.776 nan 8.310 nan 0.000 0.622 315 R N 0.672 121.104 120.500 -0.114 0.000 2.603 315 R HA 0.248 4.589 4.340 0.002 0.000 0.280 315 R C -1.431 174.871 176.300 0.002 0.000 1.185 315 R CA -0.316 55.769 56.100 -0.025 0.000 1.039 315 R CB 1.250 31.569 30.300 0.031 0.000 1.247 315 R HN 0.722 nan 8.270 nan 0.000 0.413 316 R N 3.209 123.721 120.500 0.020 0.000 2.738 316 R HA 0.270 4.611 4.340 0.002 0.000 0.268 316 R C -2.084 174.294 176.300 0.130 0.000 1.062 316 R CA -1.767 54.361 56.100 0.048 0.000 1.158 316 R CB -0.069 30.261 30.300 0.050 0.000 1.046 316 R HN 0.406 nan 8.270 nan 0.000 0.493 317 P HA 0.141 nan 4.420 nan 0.000 0.273 317 P C -0.862 176.558 177.300 0.199 0.000 1.250 317 P CA 0.123 63.273 63.100 0.084 0.000 0.793 317 P CB 0.401 32.103 31.700 0.003 0.000 1.011 318 F N -2.426 117.513 119.950 -0.018 0.000 2.741 318 F HA 0.555 5.083 4.527 0.002 0.000 0.311 318 F C -1.724 174.064 175.800 -0.021 0.000 1.149 318 F CA -1.057 56.931 58.000 -0.020 0.000 0.930 318 F CB 1.057 40.040 39.000 -0.029 0.000 1.312 318 F HN 0.016 nan 8.300 nan 0.000 0.450 319 D N 2.678 123.201 120.400 0.206 0.000 2.344 319 D HA 0.401 5.042 4.640 0.002 0.000 0.239 319 D C -2.678 173.778 176.300 0.261 0.000 1.064 319 D CA -1.175 52.883 54.000 0.097 0.000 0.829 319 D CB 2.182 43.012 40.800 0.050 0.000 1.129 319 D HN 0.223 nan 8.370 nan 0.000 0.506 320 P HA 0.124 nan 4.420 nan 0.000 0.270 320 P C -2.489 174.872 177.300 0.101 0.000 1.227 320 P CA -0.787 62.450 63.100 0.229 0.000 0.788 320 P CB -0.014 31.782 31.700 0.161 0.000 0.926 321 P HA 0.397 nan 4.420 nan 0.000 0.274 321 P C -0.816 176.466 177.300 -0.031 0.000 1.246 321 P CA -0.112 63.004 63.100 0.027 0.000 0.795 321 P CB 0.626 32.319 31.700 -0.012 0.000 1.006 322 R N 0.669 121.101 120.500 -0.113 0.000 2.736 322 R HA 0.464 4.805 4.340 0.002 0.000 0.250 322 R C -1.707 174.404 176.300 -0.316 0.000 1.098 322 R CA -0.663 55.252 56.100 -0.309 0.000 0.978 322 R CB 1.230 31.138 30.300 -0.653 0.000 1.263 322 R HN 0.419 nan 8.270 nan 0.000 0.460 323 R N 3.948 124.223 120.500 -0.376 0.000 2.531 323 R HA 0.416 4.758 4.340 0.002 0.000 0.293 323 R C -1.890 174.113 176.300 -0.494 0.000 1.124 323 R CA -0.540 55.353 56.100 -0.345 0.000 0.945 323 R CB 2.055 32.209 30.300 -0.243 0.000 1.195 323 R HN 0.318 nan 8.270 nan 0.000 0.433 324 V N 5.983 125.601 119.914 -0.494 0.000 2.540 324 V HA 0.521 4.642 4.120 0.002 0.000 0.302 324 V C -0.092 175.788 176.094 -0.356 0.000 1.035 324 V CA -0.745 61.186 62.300 -0.615 0.000 0.873 324 V CB 2.020 33.400 31.823 -0.738 0.000 0.992 324 V HN 0.620 nan 8.190 nan 0.000 0.428 325 L N 3.345 124.389 121.223 -0.299 0.000 2.313 325 L HA 0.999 5.341 4.340 0.002 0.000 0.268 325 L C 0.131 177.012 176.870 0.019 0.000 1.010 325 L CA -0.554 54.228 54.840 -0.096 0.000 0.814 325 L CB 2.050 44.171 42.059 0.104 0.000 1.304 325 L HN 0.788 nan 8.230 nan 0.000 0.441 326 A N 0.793 123.570 122.820 -0.072 0.000 2.569 326 A HA 0.792 5.113 4.320 0.002 0.000 0.290 326 A C -1.257 176.261 177.584 -0.110 0.000 1.136 326 A CA -0.484 51.523 52.037 -0.049 0.000 0.710 326 A CB 2.124 20.975 19.000 -0.249 0.000 1.303 326 A HN 0.473 nan 8.150 nan 0.000 0.413 327 S N -0.143 115.616 115.700 0.097 0.000 2.572 327 S HA 0.637 5.108 4.470 0.002 0.000 0.274 327 S C -1.480 173.286 174.600 0.277 0.000 1.150 327 S CA -0.529 57.775 58.200 0.173 0.000 0.944 327 S CB 0.479 63.663 63.200 -0.027 0.000 1.071 327 S HN 0.673 nan 8.310 nan 0.000 0.479 328 L N 3.806 125.230 121.223 0.334 0.000 2.307 328 L HA 0.633 4.974 4.340 0.002 0.000 0.284 328 L C -0.509 176.486 176.870 0.208 0.000 1.023 328 L CA -0.847 54.150 54.840 0.261 0.000 0.810 328 L CB 1.341 43.572 42.059 0.287 0.000 1.231 328 L HN 0.576 nan 8.230 nan 0.000 0.423 329 C N 2.096 121.491 119.300 0.157 0.000 2.391 329 C HA 0.405 4.866 4.460 0.002 0.000 0.339 329 C C 0.708 175.739 174.990 0.068 0.000 1.205 329 C CA -1.007 58.089 59.018 0.130 0.000 1.937 329 C CB 1.539 29.316 27.740 0.062 0.000 2.341 329 C HN 0.809 nan 8.230 nan 0.000 0.516 330 K N 0.000 120.441 120.400 0.068 0.000 2.780 330 K HA 0.000 4.321 4.320 0.002 0.000 0.191 330 K CA 0.000 56.303 56.287 0.026 0.000 0.838 330 K CB 0.000 32.526 32.500 0.043 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543