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 2qin_1_A DATA FIRST_RESID 24 DATA SEQUENCE VPLPQLRAYT VDASWLQPMA PLXQIADHTW QIGTXXXXXX XXEDLTALLV DATA SEQUENCE QTPXDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHACHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFMX AGHTPGSTAW TWTDTRNGKP VRIAYADSLS DATA SEQUENCE AXPGYQLQGN PRYPHLIEDY RRSFATVRAX LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARAGXXXXX XAKALTcKAY ADAAEQKFDG QLAKET 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.097 176.094 0.004 0.000 1.182 24 V CA 0.000 62.302 62.300 0.004 0.000 1.235 24 V CB 0.000 31.826 31.823 0.004 0.000 1.184 25 P HA 0.488 nan 4.420 nan 0.000 0.268 25 P C -0.372 176.932 177.300 0.006 0.000 1.205 25 P CA -0.373 62.730 63.100 0.005 0.000 0.771 25 P CB 0.445 32.148 31.700 0.005 0.000 0.858 26 L N 3.832 125.058 121.223 0.007 0.000 2.483 26 L HA 0.174 4.510 4.340 -0.007 0.000 0.275 26 L C -1.408 175.467 176.870 0.009 0.000 1.220 26 L CA -1.546 53.299 54.840 0.008 0.000 0.833 26 L CB -0.634 41.429 42.059 0.008 0.000 1.102 26 L HN 0.419 nan 8.230 nan 0.000 0.490 27 P HA 0.048 nan 4.420 nan 0.000 0.269 27 P C -1.012 176.296 177.300 0.013 0.000 1.215 27 P CA -0.454 62.654 63.100 0.012 0.000 0.780 27 P CB 0.470 32.179 31.700 0.014 0.000 0.898 28 Q N 0.964 120.771 119.800 0.013 0.000 2.421 28 Q HA 0.194 4.530 4.340 -0.007 0.000 0.255 28 Q C 0.421 176.432 176.000 0.018 0.000 1.013 28 Q CA -0.259 55.552 55.803 0.014 0.000 0.895 28 Q CB 0.387 29.133 28.738 0.013 0.000 1.271 28 Q HN 0.442 nan 8.270 nan 0.000 0.460 29 L N 1.908 123.142 121.223 0.019 0.000 2.483 29 L HA 0.080 4.416 4.340 -0.007 0.000 0.276 29 L C 0.654 177.540 176.870 0.027 0.000 1.213 29 L CA 0.551 55.405 54.840 0.024 0.000 0.843 29 L CB 0.131 42.204 42.059 0.024 0.000 1.107 29 L HN 0.331 nan 8.230 nan 0.000 0.487 30 R N 1.591 122.112 120.500 0.034 0.000 2.534 30 R HA 0.617 4.953 4.340 -0.007 0.000 0.301 30 R C -0.633 175.700 176.300 0.054 0.000 0.961 30 R CA -0.671 55.452 56.100 0.038 0.000 0.871 30 R CB 1.921 32.243 30.300 0.038 0.000 1.170 30 R HN 0.731 nan 8.270 nan 0.000 0.446 31 A N 2.007 124.860 122.820 0.055 0.000 2.322 31 A HA 0.114 4.430 4.320 -0.007 0.000 0.269 31 A C -0.886 176.774 177.584 0.127 0.000 1.094 31 A CA -0.262 51.823 52.037 0.081 0.000 0.807 31 A CB 0.207 19.240 19.000 0.054 0.000 1.047 31 A HN 0.721 nan 8.150 nan 0.000 0.487 32 Y N 2.348 122.645 120.300 -0.005 0.000 2.680 32 Y HA 0.258 4.805 4.550 -0.005 0.000 0.356 32 Y C 0.170 176.043 175.900 -0.044 0.000 1.122 32 Y CA 0.026 58.110 58.100 -0.026 0.000 1.509 32 Y CB -0.798 37.659 38.460 -0.005 0.000 1.245 32 Y HN 0.522 nan 8.280 nan 0.000 0.513 33 T N 6.503 121.006 114.554 -0.085 0.000 2.799 33 T HA 0.568 4.914 4.350 -0.007 0.000 0.286 33 T C -0.301 174.155 174.700 -0.407 0.000 0.973 33 T CA -0.427 61.545 62.100 -0.212 0.000 1.035 33 T CB 0.820 69.621 68.868 -0.112 0.000 0.932 33 T HN 0.485 nan 8.240 nan 0.000 0.469 34 V N -0.130 119.489 119.914 -0.491 0.000 3.126 34 V HA 0.663 4.779 4.120 -0.007 0.000 0.314 34 V C -0.574 175.144 176.094 -0.627 0.000 1.138 34 V CA -1.358 60.482 62.300 -0.766 0.000 1.034 34 V CB 1.700 32.967 31.823 -0.927 0.000 1.075 34 V HN 0.575 nan 8.190 nan 0.000 0.442 35 D N 1.218 121.078 120.400 -0.900 0.000 2.472 35 D HA 0.359 4.994 4.640 -0.007 0.000 0.237 35 D C 1.246 177.391 176.300 -0.259 0.000 1.141 35 D CA 0.838 54.528 54.000 -0.516 0.000 0.875 35 D CB 1.571 42.087 40.800 -0.472 0.000 1.192 35 D HN 0.942 nan 8.370 nan 0.000 0.450 36 A N 2.100 124.855 122.820 -0.107 0.000 1.940 36 A HA -0.219 4.097 4.320 -0.007 0.000 0.219 36 A C 2.088 179.710 177.584 0.063 0.000 1.176 36 A CA 2.175 54.197 52.037 -0.024 0.000 0.631 36 A CB -0.624 18.366 19.000 -0.017 0.000 0.814 36 A HN 0.584 nan 8.150 nan 0.000 0.446 37 S N -1.738 114.041 115.700 0.132 0.000 2.423 37 S HA -0.188 4.277 4.470 -0.007 0.000 0.231 37 S C 1.549 176.331 174.600 0.305 0.000 1.014 37 S CA 1.138 59.461 58.200 0.206 0.000 0.965 37 S CB -0.724 62.614 63.200 0.230 0.000 0.785 37 S HN 0.668 nan 8.310 nan 0.000 0.495 38 W N 1.616 122.925 121.300 0.015 0.000 2.421 38 W HA 0.310 4.965 4.660 -0.008 0.000 0.270 38 W C 1.481 177.986 176.519 -0.023 0.000 1.233 38 W CA -0.066 57.285 57.345 0.011 0.000 1.226 38 W CB -0.624 28.829 29.460 -0.012 0.000 1.121 38 W HN 0.325 nan 8.180 nan 0.000 0.579 39 L N -0.073 121.258 121.223 0.181 0.000 2.959 39 L HA 0.212 4.547 4.340 -0.007 0.000 0.259 39 L C 0.579 177.449 176.870 -0.000 0.000 1.185 39 L CA -0.142 54.734 54.840 0.060 0.000 0.998 39 L CB -0.155 41.919 42.059 0.025 0.000 1.337 39 L HN -0.340 nan 8.230 nan 0.000 0.555 40 Q N 2.306 122.118 119.800 0.020 0.000 2.377 40 Q HA 0.319 4.654 4.340 -0.007 0.000 0.249 40 Q C -2.452 173.497 176.000 -0.085 0.000 1.005 40 Q CA -2.045 53.747 55.803 -0.019 0.000 0.912 40 Q CB 1.039 29.794 28.738 0.029 0.000 1.223 40 Q HN -0.070 nan 8.270 nan 0.000 0.459 41 P HA 0.063 nan 4.420 nan 0.000 0.268 41 P C -0.882 176.348 177.300 -0.117 0.000 1.208 41 P CA 0.302 63.134 63.100 -0.447 0.000 0.777 41 P CB 0.484 31.823 31.700 -0.600 0.000 0.875 42 M N 0.186 119.803 119.600 0.027 0.000 2.572 42 M HA 0.814 5.289 4.480 -0.007 0.000 0.299 42 M C -0.828 175.577 176.300 0.174 0.000 1.205 42 M CA -1.341 54.024 55.300 0.108 0.000 0.876 42 M CB 2.308 34.967 32.600 0.099 0.000 1.728 42 M HN 0.171 nan 8.290 nan 0.000 0.458 43 A N 1.359 124.249 122.820 0.115 0.000 2.366 43 A HA 0.660 4.976 4.320 -0.007 0.000 0.249 43 A C -2.482 175.152 177.584 0.084 0.000 1.084 43 A CA -1.192 50.896 52.037 0.086 0.000 0.794 43 A CB -0.864 18.179 19.000 0.071 0.000 1.034 43 A HN 0.635 nan 8.150 nan 0.000 0.491 44 P HA 0.219 nan 4.420 nan 0.000 0.262 44 P C -0.550 176.957 177.300 0.345 0.000 1.182 44 P CA 0.223 63.405 63.100 0.138 0.000 0.761 44 P CB 0.377 32.040 31.700 -0.062 0.000 0.795 48 I N 0.690 121.018 120.570 -0.403 0.000 3.039 48 I HA 0.490 4.656 4.170 -0.007 0.000 0.270 48 I C 0.869 176.900 176.117 -0.143 0.000 1.150 48 I CA 1.088 62.300 61.300 -0.146 0.000 1.448 48 I CB -0.027 37.910 38.000 -0.107 0.000 1.197 48 I HN 0.612 nan 8.210 nan 0.000 0.450 49 A N 0.157 122.839 122.820 -0.230 0.000 2.529 49 A HA 0.430 4.746 4.320 -0.007 0.000 0.296 49 A C 0.142 177.573 177.584 -0.254 0.000 1.205 49 A CA -0.304 51.631 52.037 -0.171 0.000 0.671 49 A CB 0.270 19.234 19.000 -0.060 0.000 1.301 49 A HN 0.024 nan 8.150 nan 0.000 0.450 50 D N 0.131 120.405 120.400 -0.209 0.000 2.190 50 D HA -0.115 4.521 4.640 -0.007 0.000 0.200 50 D C 0.697 176.735 176.300 -0.437 0.000 0.992 50 D CA 1.956 55.744 54.000 -0.353 0.000 0.854 50 D CB -0.017 40.527 40.800 -0.426 0.000 0.936 50 D HN 0.567 nan 8.370 nan 0.000 0.462 51 H N -1.791 117.325 119.070 0.077 0.000 3.058 51 H HA 0.249 4.800 4.556 -0.007 0.000 0.266 51 H C -0.088 175.389 175.328 0.248 0.000 1.135 51 H CA 0.107 56.271 56.048 0.193 0.000 1.174 51 H CB 0.836 30.690 29.762 0.154 0.000 1.581 51 H HN -0.102 nan 8.280 nan 0.000 0.553 52 T N 1.360 116.011 114.554 0.162 0.000 2.792 52 T HA 0.304 4.650 4.350 -0.007 0.000 0.280 52 T C -0.919 173.729 174.700 -0.086 0.000 0.990 52 T CA -0.486 61.725 62.100 0.185 0.000 0.960 52 T CB 1.254 70.303 68.868 0.300 0.000 0.939 52 T HN 0.130 nan 8.240 nan 0.000 0.439 53 W N 1.863 123.160 121.300 -0.005 0.000 2.883 53 W HA 0.535 5.190 4.660 -0.008 0.000 0.335 53 W C -0.271 176.155 176.519 -0.156 0.000 1.083 53 W CA -0.979 56.324 57.345 -0.071 0.000 1.233 53 W CB 1.437 30.856 29.460 -0.069 0.000 1.412 53 W HN 0.409 nan 8.180 nan 0.000 0.490 54 Q N 3.892 123.676 119.800 -0.026 0.000 2.295 54 Q HA 0.380 4.715 4.340 -0.007 0.000 0.259 54 Q C -0.083 175.840 176.000 -0.129 0.000 0.976 54 Q CA 0.324 55.980 55.803 -0.246 0.000 0.923 54 Q CB 0.565 28.910 28.738 -0.655 0.000 1.185 54 Q HN 0.617 nan 8.270 nan 0.000 0.410 55 I N 1.004 121.496 120.570 -0.130 0.000 4.225 55 I HA 0.573 4.739 4.170 -0.007 0.000 0.327 55 I C 0.680 176.759 176.117 -0.063 0.000 1.422 55 I CA -0.512 60.729 61.300 -0.099 0.000 1.150 55 I CB 0.684 38.602 38.000 -0.137 0.000 1.192 55 I HN 0.528 nan 8.210 nan 0.000 0.440 56 G N 1.755 110.529 108.800 -0.044 0.000 2.873 56 G HA2 0.445 4.401 3.960 -0.007 0.000 0.170 56 G HA3 0.445 4.401 3.960 -0.007 0.000 0.170 56 G C 0.192 175.196 174.900 0.173 0.000 1.608 56 G CA 0.671 45.813 45.100 0.069 0.000 1.084 56 G HN 0.396 nan 8.290 nan 0.000 0.563 67 D N 0.551 121.048 120.400 0.160 0.000 2.535 67 D HA 0.317 4.953 4.640 -0.007 0.000 0.229 67 D C -0.721 175.475 176.300 -0.172 0.000 1.238 67 D CA 0.311 54.327 54.000 0.027 0.000 0.824 67 D CB 0.969 41.821 40.800 0.086 0.000 1.045 67 D HN 0.026 nan 8.370 nan 0.000 0.500 68 L N 0.507 121.709 121.223 -0.034 0.000 2.438 68 L HA 0.324 4.659 4.340 -0.007 0.000 0.270 68 L C -0.152 176.748 176.870 0.050 0.000 0.972 68 L CA -0.517 54.252 54.840 -0.117 0.000 0.831 68 L CB 2.497 44.442 42.059 -0.190 0.000 1.273 68 L HN -0.287 nan 8.230 nan 0.000 0.405 69 T N 2.393 116.996 114.554 0.081 0.000 2.851 69 T HA 0.563 4.909 4.350 -0.007 0.000 0.298 69 T C -0.000 174.689 174.700 -0.017 0.000 0.977 69 T CA -0.292 61.850 62.100 0.071 0.000 1.126 69 T CB 1.135 70.088 68.868 0.143 0.000 0.916 69 T HN 0.630 nan 8.240 nan 0.000 0.529 70 A N 4.066 126.816 122.820 -0.117 0.000 2.446 70 A HA 0.632 4.948 4.320 -0.007 0.000 0.282 70 A C -0.775 176.693 177.584 -0.193 0.000 1.102 70 A CA -0.701 51.259 52.037 -0.130 0.000 0.737 70 A CB 0.744 19.694 19.000 -0.083 0.000 1.212 70 A HN 0.800 nan 8.150 nan 0.000 0.434 71 L N 2.726 123.800 121.223 -0.248 0.000 2.282 71 L HA 0.524 4.859 4.340 -0.007 0.000 0.288 71 L C -0.655 176.117 176.870 -0.162 0.000 1.033 71 L CA -0.846 53.865 54.840 -0.216 0.000 0.807 71 L CB 1.627 43.518 42.059 -0.280 0.000 1.209 71 L HN 0.684 nan 8.230 nan 0.000 0.423 72 L N 4.999 126.185 121.223 -0.062 0.000 2.272 72 L HA 0.504 4.840 4.340 -0.007 0.000 0.289 72 L C -0.615 176.288 176.870 0.055 0.000 1.032 72 L CA -0.172 54.641 54.840 -0.046 0.000 0.810 72 L CB 1.623 43.656 42.059 -0.044 0.000 1.205 72 L HN 0.250 nan 8.230 nan 0.000 0.422 73 V N 5.372 125.272 119.914 -0.024 0.000 2.357 73 V HA 0.425 4.541 4.120 -0.007 0.000 0.284 73 V C -0.238 175.892 176.094 0.061 0.000 1.018 73 V CA -0.580 61.758 62.300 0.064 0.000 0.841 73 V CB 1.266 33.078 31.823 -0.018 0.000 0.991 73 V HN 0.733 nan 8.190 nan 0.000 0.437 74 Q N 3.071 122.962 119.800 0.151 0.000 2.314 74 Q HA 0.566 4.902 4.340 -0.007 0.000 0.259 74 Q C 0.133 176.167 176.000 0.057 0.000 0.951 74 Q CA -0.342 55.520 55.803 0.097 0.000 0.909 74 Q CB 2.038 30.856 28.738 0.134 0.000 1.236 74 Q HN 0.914 nan 8.270 nan 0.000 0.444 75 T N -0.548 113.998 114.554 -0.012 0.000 2.930 75 T HA 0.675 5.020 4.350 -0.007 0.000 0.290 75 T C -2.482 172.191 174.700 -0.045 0.000 1.052 75 T CA -2.193 59.863 62.100 -0.073 0.000 1.017 75 T CB 1.627 70.460 68.868 -0.059 0.000 1.137 75 T HN 0.220 nan 8.240 nan 0.000 0.511 79 G N 0.268 109.046 108.800 -0.037 0.000 2.479 79 G HA2 0.461 4.416 3.960 -0.007 0.000 0.686 79 G HA3 0.461 4.416 3.960 -0.007 0.000 0.686 79 G C -0.751 174.115 174.900 -0.058 0.000 1.295 79 G CA -0.396 44.674 45.100 -0.050 0.000 0.922 79 G HN 0.593 nan 8.290 nan 0.000 0.582 80 A N -0.977 121.796 122.820 -0.078 0.000 2.320 80 A HA 0.914 5.230 4.320 -0.007 0.000 0.334 80 A C -0.027 177.466 177.584 -0.151 0.000 1.147 80 A CA -0.244 51.737 52.037 -0.094 0.000 0.820 80 A CB 1.838 20.781 19.000 -0.094 0.000 1.218 80 A HN 1.913 nan 8.150 nan 0.000 0.482 81 V N 1.812 121.608 119.914 -0.196 0.000 2.495 81 V HA 0.474 4.589 4.120 -0.007 0.000 0.298 81 V C -0.798 175.098 176.094 -0.329 0.000 1.031 81 V CA -0.489 61.604 62.300 -0.346 0.000 0.871 81 V CB 1.370 32.836 31.823 -0.595 0.000 0.988 81 V HN 0.791 nan 8.190 nan 0.000 0.432 82 L N 6.072 127.096 121.223 -0.331 0.000 2.305 82 L HA 0.666 5.001 4.340 -0.007 0.000 0.284 82 L C -0.966 175.704 176.870 -0.332 0.000 1.013 82 L CA -0.069 54.603 54.840 -0.280 0.000 0.819 82 L CB 1.343 43.283 42.059 -0.199 0.000 1.227 82 L HN 0.546 nan 8.230 nan 0.000 0.417 83 L N 5.575 126.605 121.223 -0.322 0.000 2.277 83 L HA 0.567 4.902 4.340 -0.007 0.000 0.284 83 L C -0.707 176.094 176.870 -0.114 0.000 1.028 83 L CA -0.334 54.347 54.840 -0.265 0.000 0.835 83 L CB 0.801 42.673 42.059 -0.311 0.000 1.215 83 L HN 0.626 nan 8.230 nan 0.000 0.425 84 D N 2.296 122.683 120.400 -0.022 0.000 10.847 84 D HA -0.133 4.503 4.640 -0.007 0.000 0.350 84 D C 0.656 176.938 176.300 -0.030 0.000 3.129 84 D CA 1.330 55.349 54.000 0.033 0.000 2.659 84 D CB 0.071 40.969 40.800 0.163 0.000 1.194 84 D HN 0.766 nan 8.370 nan 0.000 0.939 85 G N 0.012 108.799 108.800 -0.023 0.000 3.104 85 G HA2 0.571 4.526 3.960 -0.007 0.000 0.237 85 G HA3 0.571 4.526 3.960 -0.007 0.000 0.237 85 G C 0.892 175.773 174.900 -0.031 0.000 1.035 85 G CA 1.140 46.217 45.100 -0.039 0.000 0.844 85 G HN 1.252 nan 8.290 nan 0.000 0.531 86 G N 0.760 109.536 108.800 -0.040 0.000 2.498 86 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.251 86 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.251 86 G C 0.373 175.212 174.900 -0.101 0.000 1.170 86 G CA 0.144 45.192 45.100 -0.087 0.000 0.944 86 G HN 0.250 nan 8.290 nan 0.000 0.567 90 Q N 0.458 120.281 119.800 0.039 0.000 2.482 90 Q HA 0.130 4.466 4.340 -0.007 0.000 0.209 90 Q C 1.181 177.203 176.000 0.037 0.000 0.961 90 Q CA 0.782 56.605 55.803 0.033 0.000 0.945 90 Q CB -0.170 28.583 28.738 0.024 0.000 1.012 90 Q HN 0.469 nan 8.270 nan 0.000 0.515 91 M N 0.103 119.729 119.600 0.042 0.000 2.561 91 M HA 0.164 4.640 4.480 -0.007 0.000 0.238 91 M C 1.895 178.238 176.300 0.072 0.000 1.131 91 M CA 0.478 55.821 55.300 0.073 0.000 1.046 91 M CB 0.123 32.767 32.600 0.074 0.000 1.532 91 M HN 0.318 nan 8.290 nan 0.000 0.497 92 A N 0.181 123.024 122.820 0.038 0.000 1.865 92 A HA -0.172 4.143 4.320 -0.007 0.000 0.217 92 A C 2.270 179.859 177.584 0.009 0.000 1.191 92 A CA 2.336 54.382 52.037 0.015 0.000 0.623 92 A CB -0.787 18.219 19.000 0.011 0.000 0.826 92 A HN 0.413 nan 8.150 nan 0.000 0.444 93 S N -1.467 114.250 115.700 0.027 0.000 2.382 93 S HA -0.159 4.307 4.470 -0.007 0.000 0.228 93 S C 1.904 176.522 174.600 0.030 0.000 1.027 93 S CA 1.527 59.740 58.200 0.020 0.000 0.991 93 S CB -0.494 62.722 63.200 0.027 0.000 0.823 93 S HN 0.870 nan 8.310 nan 0.000 0.469 94 H N 1.693 120.749 119.070 -0.024 0.000 2.353 94 H HA 0.071 4.622 4.556 -0.007 0.000 0.300 94 H C 1.807 177.110 175.328 -0.041 0.000 1.090 94 H CA 1.497 57.529 56.048 -0.027 0.000 1.327 94 H CB -0.484 29.267 29.762 -0.019 0.000 1.383 94 H HN 0.271 nan 8.280 nan 0.000 0.508 95 L N -0.194 120.898 121.223 -0.219 0.000 2.042 95 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 95 L C 2.560 179.296 176.870 -0.223 0.000 1.076 95 L CA 1.241 55.922 54.840 -0.265 0.000 0.749 95 L CB -0.458 41.525 42.059 -0.126 0.000 0.893 95 L HN 0.321 nan 8.230 nan 0.000 0.432 96 L N -0.736 120.401 121.223 -0.144 0.000 2.093 96 L HA -0.191 4.144 4.340 -0.007 0.000 0.208 96 L C 2.224 179.016 176.870 -0.129 0.000 1.085 96 L CA 0.820 55.589 54.840 -0.118 0.000 0.755 96 L CB -0.653 41.361 42.059 -0.074 0.000 0.904 96 L HN 0.265 nan 8.230 nan 0.000 0.435 97 D N 0.161 120.480 120.400 -0.133 0.000 2.104 97 D HA -0.175 4.461 4.640 -0.007 0.000 0.194 97 D C 1.959 178.158 176.300 -0.169 0.000 0.994 97 D CA 1.170 55.099 54.000 -0.119 0.000 0.830 97 D CB -0.283 40.476 40.800 -0.067 0.000 0.959 97 D HN 0.218 nan 8.370 nan 0.000 0.452 98 N N -0.030 118.509 118.700 -0.270 0.000 2.188 98 N HA -0.030 4.706 4.740 -0.007 0.000 0.184 98 N C 1.914 177.278 175.510 -0.243 0.000 1.018 98 N CA 0.511 53.398 53.050 -0.271 0.000 0.858 98 N CB -0.202 38.069 38.487 -0.361 0.000 0.989 98 N HN 0.249 nan 8.380 nan 0.000 0.426 99 M N 0.333 119.801 119.600 -0.219 0.000 2.086 99 M HA -0.167 4.308 4.480 -0.007 0.000 0.261 99 M C 2.036 178.230 176.300 -0.176 0.000 1.067 99 M CA 1.431 56.614 55.300 -0.194 0.000 1.116 99 M CB -0.143 32.362 32.600 -0.158 0.000 1.348 99 M HN -0.088 nan 8.290 nan 0.000 0.407 100 K N 0.799 121.111 120.400 -0.147 0.000 2.057 100 K HA -0.070 4.246 4.320 -0.007 0.000 0.207 100 K C 1.804 178.324 176.600 -0.133 0.000 1.049 100 K CA 1.698 57.913 56.287 -0.121 0.000 0.931 100 K CB -0.427 32.017 32.500 -0.093 0.000 0.714 100 K HN 0.280 nan 8.250 nan 0.000 0.440 101 A N 0.711 123.440 122.820 -0.153 0.000 1.972 101 A HA -0.132 4.184 4.320 -0.007 0.000 0.219 101 A C 1.841 179.290 177.584 -0.225 0.000 1.169 101 A CA 1.367 53.306 52.037 -0.164 0.000 0.635 101 A CB -0.364 18.539 19.000 -0.161 0.000 0.810 101 A HN 0.209 nan 8.150 nan 0.000 0.446 102 R N -1.332 118.995 120.500 -0.289 0.000 2.310 102 R HA 0.112 4.448 4.340 -0.007 0.000 0.202 102 R C 1.163 177.315 176.300 -0.247 0.000 0.933 102 R CA 0.754 56.624 56.100 -0.384 0.000 1.054 102 R CB -0.337 29.655 30.300 -0.514 0.000 0.985 102 R HN 0.824 nan 8.270 nan 0.000 0.489 103 G N 0.837 109.532 108.800 -0.174 0.000 2.137 103 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.237 103 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.237 103 G C -0.095 174.742 174.900 -0.104 0.000 1.002 103 G CA 0.064 45.093 45.100 -0.118 0.000 0.702 103 G HN 0.139 nan 8.290 nan 0.000 0.515 104 V N 2.219 122.060 119.914 -0.122 0.000 2.328 104 V HA 0.610 4.726 4.120 -0.007 0.000 0.278 104 V C 1.038 177.075 176.094 -0.095 0.000 1.021 104 V CA -0.029 62.208 62.300 -0.105 0.000 0.838 104 V CB 1.093 32.843 31.823 -0.121 0.000 0.999 104 V HN 0.703 nan 8.190 nan 0.000 0.447 105 T N 3.305 117.814 114.554 -0.076 0.000 2.868 105 T HA 0.280 4.625 4.350 -0.007 0.000 0.292 105 T C -1.580 173.080 174.700 -0.067 0.000 1.028 105 T CA -1.571 60.489 62.100 -0.067 0.000 1.059 105 T CB 1.284 70.120 68.868 -0.053 0.000 0.991 105 T HN 0.375 nan 8.240 nan 0.000 0.531 106 P HA -0.103 nan 4.420 nan 0.000 0.217 106 P C 1.584 178.851 177.300 -0.055 0.000 1.151 106 P CA 1.176 64.241 63.100 -0.058 0.000 0.849 106 P CB 0.043 31.714 31.700 -0.048 0.000 0.787 107 R N -0.774 119.697 120.500 -0.049 0.000 2.148 107 R HA -0.095 4.241 4.340 -0.007 0.000 0.227 107 R C 1.554 177.824 176.300 -0.051 0.000 1.103 107 R CA 1.186 57.259 56.100 -0.045 0.000 0.983 107 R CB -0.537 29.741 30.300 -0.038 0.000 0.874 107 R HN 0.234 nan 8.270 nan 0.000 0.451 108 D N 0.375 120.741 120.400 -0.056 0.000 2.317 108 D HA -0.070 4.565 4.640 -0.007 0.000 0.211 108 D C 0.223 176.479 176.300 -0.072 0.000 0.966 108 D CA 0.440 54.404 54.000 -0.060 0.000 0.876 108 D CB 0.039 40.802 40.800 -0.061 0.000 0.927 108 D HN 0.021 nan 8.370 nan 0.000 0.519 109 L N 1.592 122.767 121.223 -0.080 0.000 2.385 109 L HA 0.116 4.451 4.340 -0.007 0.000 0.281 109 L C 1.171 177.983 176.870 -0.096 0.000 1.106 109 L CA 0.228 55.010 54.840 -0.097 0.000 0.856 109 L CB 0.365 42.363 42.059 -0.101 0.000 1.186 109 L HN -0.247 nan 8.230 nan 0.000 0.453 110 R N 3.622 124.056 120.500 -0.110 0.000 2.195 110 R HA 0.313 4.649 4.340 -0.007 0.000 0.197 110 R C -0.704 175.519 176.300 -0.130 0.000 0.990 110 R CA -0.061 55.976 56.100 -0.104 0.000 1.048 110 R CB 0.377 30.620 30.300 -0.095 0.000 0.997 110 R HN 0.466 nan 8.270 nan 0.000 0.502 111 L N 0.673 121.788 121.223 -0.180 0.000 2.455 111 L HA 0.494 4.830 4.340 -0.007 0.000 0.264 111 L C -1.584 175.121 176.870 -0.274 0.000 0.968 111 L CA -0.561 54.140 54.840 -0.233 0.000 0.827 111 L CB 2.138 44.013 42.059 -0.308 0.000 1.317 111 L HN -0.100 nan 8.230 nan 0.000 0.407 112 I N 5.548 125.972 120.570 -0.244 0.000 2.406 112 I HA 0.459 4.625 4.170 -0.007 0.000 0.290 112 I C -0.817 175.126 176.117 -0.290 0.000 0.999 112 I CA -0.444 60.709 61.300 -0.245 0.000 1.124 112 I CB 1.592 39.504 38.000 -0.146 0.000 1.289 112 I HN 0.456 nan 8.210 nan 0.000 0.441 113 L N 6.740 127.722 121.223 -0.401 0.000 2.330 113 L HA 0.661 4.997 4.340 -0.007 0.000 0.271 113 L C -0.780 175.985 176.870 -0.175 0.000 1.013 113 L CA -0.842 53.724 54.840 -0.457 0.000 0.816 113 L CB 1.960 43.337 42.059 -1.137 0.000 1.287 113 L HN 0.399 nan 8.230 nan 0.000 0.435 114 L N 0.289 121.553 121.223 0.069 0.000 2.381 114 L HA 0.385 4.721 4.340 -0.007 0.000 0.268 114 L C 0.873 177.937 176.870 0.323 0.000 0.997 114 L CA -0.364 54.574 54.840 0.163 0.000 0.818 114 L CB 2.266 44.392 42.059 0.111 0.000 1.310 114 L HN 0.806 nan 8.230 nan 0.000 0.416 115 S N 0.275 116.093 115.700 0.197 0.000 2.335 115 S HA -0.008 4.458 4.470 -0.007 0.000 0.217 115 S C 0.480 175.162 174.600 0.137 0.000 1.032 115 S CA 0.636 58.895 58.200 0.100 0.000 0.985 115 S CB -0.260 62.837 63.200 -0.172 0.000 0.896 115 S HN 0.808 nan 8.310 nan 0.000 0.445 116 H N -1.382 117.682 119.070 -0.010 0.000 3.017 116 H HA 0.683 5.235 4.556 -0.007 0.000 0.346 116 H C -0.999 174.378 175.328 0.082 0.000 1.286 116 H CA -0.572 55.484 56.048 0.013 0.000 1.120 116 H CB 1.233 30.989 29.762 -0.010 0.000 1.860 116 H HN 0.253 nan 8.280 nan 0.000 0.542 117 A N 1.783 124.684 122.820 0.136 0.000 2.929 117 A HA 0.164 4.480 4.320 -0.007 0.000 0.279 117 A C -0.215 177.556 177.584 0.312 0.000 1.418 117 A CA -0.327 51.816 52.037 0.176 0.000 1.035 117 A CB -1.427 17.712 19.000 0.232 0.000 1.047 117 A HN 0.681 nan 8.150 nan 0.000 0.609 118 H N -1.308 117.885 119.070 0.204 0.000 2.505 118 H HA 0.390 4.941 4.556 -0.008 0.000 0.355 118 H C 1.617 176.870 175.328 -0.126 0.000 1.179 118 H CA -0.314 55.876 56.048 0.236 0.000 1.343 118 H CB 1.525 31.579 29.762 0.487 0.000 1.501 118 H HN 0.383 nan 8.280 nan 0.000 0.569 119 A N 1.228 124.069 122.820 0.034 0.000 1.986 119 A HA -0.223 4.093 4.320 -0.007 0.000 0.220 119 A C 2.088 179.617 177.584 -0.092 0.000 1.171 119 A CA 1.796 53.732 52.037 -0.169 0.000 0.640 119 A CB -1.086 18.044 19.000 0.217 0.000 0.811 119 A HN 0.870 nan 8.150 nan 0.000 0.451 120 C N -2.392 116.911 119.300 0.005 0.000 2.539 120 C HA 0.283 4.739 4.460 -0.007 0.000 0.271 120 C C 1.626 176.133 174.990 -0.804 0.000 1.412 120 C CA 0.296 59.169 59.018 -0.243 0.000 1.729 120 C CB -1.751 25.960 27.740 -0.048 0.000 1.739 120 C HN 0.659 nan 8.230 nan 0.000 0.570 121 H N -0.294 118.700 119.070 -0.127 0.000 2.916 121 H HA 0.299 4.850 4.556 -0.008 0.000 0.229 121 H C 2.056 177.274 175.328 -0.183 0.000 0.917 121 H CA 0.951 56.888 56.048 -0.184 0.000 1.048 121 H CB -0.184 29.404 29.762 -0.289 0.000 1.417 121 H HN 0.464 nan 8.280 nan 0.000 0.445 122 A N 1.319 124.026 122.820 -0.189 0.000 2.348 122 A HA 0.332 4.647 4.320 -0.007 0.000 0.224 122 A C 2.285 179.655 177.584 -0.358 0.000 1.227 122 A CA 0.695 52.597 52.037 -0.225 0.000 0.885 122 A CB -0.473 18.423 19.000 -0.173 0.000 0.933 122 A HN 0.333 nan 8.150 nan 0.000 0.506 123 G N 1.985 110.546 108.800 -0.398 0.000 2.574 123 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.220 123 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.220 123 G C -0.251 174.630 174.900 -0.031 0.000 1.173 123 G CA 1.615 46.560 45.100 -0.257 0.000 0.772 123 G HN 0.537 nan 8.290 nan 0.000 0.585 124 P HA 0.247 nan 4.420 nan 0.000 0.261 124 P C 1.535 178.848 177.300 0.021 0.000 1.352 124 P CA -0.159 62.951 63.100 0.017 0.000 0.891 124 P CB 0.637 32.339 31.700 0.002 0.000 1.383 125 V N 1.212 121.143 119.914 0.028 0.000 2.287 125 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 125 V C 2.758 178.878 176.094 0.042 0.000 1.053 125 V CA 2.536 64.854 62.300 0.030 0.000 1.027 125 V CB -1.516 30.336 31.823 0.049 0.000 0.646 125 V HN 0.156 nan 8.190 nan 0.000 0.447 126 A N -0.458 122.409 122.820 0.078 0.000 1.883 126 A HA -0.324 3.992 4.320 -0.007 0.000 0.217 126 A C 2.297 179.902 177.584 0.035 0.000 1.186 126 A CA 2.294 54.367 52.037 0.060 0.000 0.624 126 A CB -0.615 18.431 19.000 0.077 0.000 0.822 126 A HN 0.649 nan 8.150 nan 0.000 0.444 127 E N -0.311 119.911 120.200 0.036 0.000 2.077 127 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 127 E C 1.945 178.548 176.600 0.004 0.000 0.989 127 E CA 1.082 57.494 56.400 0.020 0.000 0.800 127 E CB -0.220 29.495 29.700 0.024 0.000 0.746 127 E HN 0.625 nan 8.360 nan 0.000 0.452 128 L N 0.625 121.846 121.223 -0.003 0.000 2.083 128 L HA -0.189 4.146 4.340 -0.007 0.000 0.209 128 L C 2.595 179.451 176.870 -0.024 0.000 1.083 128 L CA 1.253 56.080 54.840 -0.021 0.000 0.752 128 L CB -0.288 41.750 42.059 -0.034 0.000 0.899 128 L HN 0.066 nan 8.230 nan 0.000 0.433 129 K N -0.184 120.208 120.400 -0.014 0.000 2.057 129 K HA -0.146 4.170 4.320 -0.007 0.000 0.207 129 K C 2.246 178.838 176.600 -0.013 0.000 1.049 129 K CA 1.185 57.462 56.287 -0.015 0.000 0.931 129 K CB -0.102 32.395 32.500 -0.005 0.000 0.714 129 K HN 0.302 nan 8.250 nan 0.000 0.440 130 R N 0.382 120.879 120.500 -0.007 0.000 2.115 130 R HA -0.054 4.282 4.340 -0.007 0.000 0.230 130 R C 1.973 178.266 176.300 -0.012 0.000 1.111 130 R CA 1.081 57.177 56.100 -0.006 0.000 0.976 130 R CB -0.030 30.270 30.300 -0.000 0.000 0.870 130 R HN 0.140 nan 8.270 nan 0.000 0.445 131 R N 0.008 120.498 120.500 -0.016 0.000 2.334 131 R HA 0.060 4.396 4.340 -0.007 0.000 0.212 131 R C 0.560 176.843 176.300 -0.030 0.000 0.897 131 R CA 0.564 56.651 56.100 -0.021 0.000 1.056 131 R CB 0.846 31.135 30.300 -0.020 0.000 1.046 131 R HN 0.192 nan 8.270 nan 0.000 0.513 132 T N -5.178 109.356 114.554 -0.033 0.000 2.804 132 T HA 0.377 4.723 4.350 -0.007 0.000 0.290 132 T C 0.928 175.603 174.700 -0.041 0.000 1.099 132 T CA -0.594 61.481 62.100 -0.042 0.000 1.011 132 T CB 1.855 70.690 68.868 -0.055 0.000 1.291 132 T HN -0.023 nan 8.240 nan 0.000 0.523 133 G N -0.228 108.544 108.800 -0.046 0.000 2.920 133 G HA2 0.447 4.403 3.960 -0.007 0.000 0.208 133 G HA3 0.447 4.403 3.960 -0.007 0.000 0.208 133 G C 0.660 175.528 174.900 -0.052 0.000 1.159 133 G CA 0.077 45.150 45.100 -0.045 0.000 0.784 133 G HN 1.176 nan 8.290 nan 0.000 0.535 134 A N 0.415 123.199 122.820 -0.060 0.000 2.462 134 A HA 0.557 4.873 4.320 -0.007 0.000 0.243 134 A C 0.302 177.848 177.584 -0.063 0.000 1.076 134 A CA 0.163 52.155 52.037 -0.074 0.000 0.773 134 A CB 0.433 19.381 19.000 -0.087 0.000 1.010 134 A HN 0.310 nan 8.150 nan 0.000 0.493 135 K N 1.195 121.551 120.400 -0.074 0.000 2.318 135 K HA 0.562 4.878 4.320 -0.007 0.000 0.249 135 K C -1.294 175.261 176.600 -0.075 0.000 0.942 135 K CA -0.747 55.504 56.287 -0.060 0.000 0.808 135 K CB 2.351 34.822 32.500 -0.049 0.000 1.189 135 K HN 0.408 nan 8.250 nan 0.000 0.428 136 V N 1.997 121.881 119.914 -0.050 0.000 2.439 136 V HA 0.450 4.565 4.120 -0.007 0.000 0.282 136 V C -0.304 175.772 176.094 -0.029 0.000 1.039 136 V CA -0.633 61.638 62.300 -0.048 0.000 0.913 136 V CB 1.238 33.053 31.823 -0.013 0.000 0.983 136 V HN 0.886 nan 8.190 nan 0.000 0.460 137 A N 4.337 127.132 122.820 -0.042 0.000 2.303 137 A HA 0.973 5.289 4.320 -0.007 0.000 0.320 137 A C -0.138 177.514 177.584 0.114 0.000 1.192 137 A CA -0.065 51.988 52.037 0.027 0.000 0.821 137 A CB 1.308 20.311 19.000 0.005 0.000 1.188 137 A HN 1.455 nan 8.150 nan 0.000 0.492 138 A N 2.581 125.492 122.820 0.152 0.000 2.612 138 A HA 0.691 5.007 4.320 -0.007 0.000 0.293 138 A C -0.493 177.173 177.584 0.136 0.000 1.075 138 A CA -0.693 51.450 52.037 0.178 0.000 0.680 138 A CB 0.787 19.855 19.000 0.112 0.000 1.279 138 A HN 1.321 nan 8.150 nan 0.000 0.411 139 N N 0.659 119.397 118.700 0.064 0.000 2.354 139 N HA 0.433 5.169 4.740 -0.007 0.000 0.246 139 N C 1.130 176.632 175.510 -0.014 0.000 1.285 139 N CA 0.242 53.291 53.050 -0.001 0.000 0.925 139 N CB 0.556 38.821 38.487 -0.370 0.000 1.174 139 N HN 0.966 nan 8.380 nan 0.000 0.478 140 A N 0.153 122.979 122.820 0.010 0.000 1.908 140 A HA -0.210 4.106 4.320 -0.007 0.000 0.218 140 A C 1.895 179.463 177.584 -0.027 0.000 1.181 140 A CA 1.393 53.434 52.037 0.007 0.000 0.627 140 A CB -0.718 18.298 19.000 0.026 0.000 0.818 140 A HN 0.771 nan 8.150 nan 0.000 0.445 141 E N 0.079 120.234 120.200 -0.074 0.000 2.051 141 E HA -0.114 4.232 4.350 -0.007 0.000 0.192 141 E C 2.401 178.971 176.600 -0.050 0.000 0.991 141 E CA 1.446 57.796 56.400 -0.082 0.000 0.799 141 E CB -0.481 29.138 29.700 -0.134 0.000 0.748 141 E HN 0.578 nan 8.360 nan 0.000 0.449 142 S N 0.968 116.635 115.700 -0.055 0.000 2.382 142 S HA -0.116 4.349 4.470 -0.007 0.000 0.228 142 S C 2.095 176.720 174.600 0.042 0.000 1.027 142 S CA 0.997 59.202 58.200 0.009 0.000 0.991 142 S CB -0.164 63.046 63.200 0.016 0.000 0.823 142 S HN 0.390 nan 8.310 nan 0.000 0.469 143 A N 1.562 124.399 122.820 0.027 0.000 1.908 143 A HA -0.094 4.222 4.320 -0.007 0.000 0.218 143 A C 2.457 180.059 177.584 0.030 0.000 1.181 143 A CA 1.887 53.946 52.037 0.037 0.000 0.627 143 A CB -1.075 17.944 19.000 0.031 0.000 0.818 143 A HN 0.546 nan 8.150 nan 0.000 0.445 144 V N -2.495 117.428 119.914 0.014 0.000 2.453 144 V HA -0.122 3.994 4.120 -0.007 0.000 0.247 144 V C 2.260 178.362 176.094 0.013 0.000 1.048 144 V CA 1.833 64.137 62.300 0.006 0.000 1.049 144 V CB -0.923 30.894 31.823 -0.009 0.000 0.672 144 V HN 0.315 nan 8.190 nan 0.000 0.457 145 L N -0.223 121.019 121.223 0.033 0.000 2.056 145 L HA 0.053 4.388 4.340 -0.007 0.000 0.207 145 L C 2.272 179.191 176.870 0.082 0.000 1.078 145 L CA 2.002 56.881 54.840 0.064 0.000 0.749 145 L CB -0.772 41.349 42.059 0.105 0.000 0.901 145 L HN 0.383 nan 8.230 nan 0.000 0.433 146 L N -0.123 121.170 121.223 0.116 0.000 2.046 146 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 146 L C 2.466 179.356 176.870 0.033 0.000 1.077 146 L CA 2.065 56.994 54.840 0.147 0.000 0.747 146 L CB -0.929 41.221 42.059 0.153 0.000 0.896 146 L HN 0.279 nan 8.230 nan 0.000 0.432 147 A N -0.001 122.829 122.820 0.017 0.000 2.067 147 A HA -0.172 4.143 4.320 -0.007 0.000 0.219 147 A C 2.126 179.684 177.584 -0.044 0.000 1.158 147 A CA 1.449 53.481 52.037 -0.009 0.000 0.661 147 A CB -0.637 18.363 19.000 -0.000 0.000 0.801 147 A HN 0.663 nan 8.150 nan 0.000 0.452 148 R N -1.307 119.157 120.500 -0.061 0.000 2.427 148 R HA 0.372 4.708 4.340 -0.007 0.000 0.262 148 R C 0.912 177.105 176.300 -0.178 0.000 0.943 148 R CA 0.491 56.539 56.100 -0.087 0.000 1.081 148 R CB -0.703 29.566 30.300 -0.052 0.000 1.166 148 R HN 0.573 nan 8.270 nan 0.000 0.534 149 G N 0.786 109.397 108.800 -0.315 0.000 2.283 149 G HA2 -0.246 3.709 3.960 -0.007 0.000 0.280 149 G HA3 -0.246 3.709 3.960 -0.007 0.000 0.280 149 G C 0.898 175.276 174.900 -0.870 0.000 1.029 149 G CA 0.380 45.029 45.100 -0.752 0.000 0.840 149 G HN 0.985 nan 8.290 nan 0.000 0.505 150 G N -1.669 106.889 108.800 -0.403 0.000 2.168 150 G HA2 0.003 3.958 3.960 -0.007 0.000 0.263 150 G HA3 0.003 3.958 3.960 -0.007 0.000 0.263 150 G C 1.033 175.953 174.900 0.032 0.000 0.977 150 G CA 1.527 46.643 45.100 0.028 0.000 0.659 150 G HN 2.455 nan 8.290 nan 0.000 0.533 151 S N -0.416 115.253 115.700 -0.053 0.000 2.589 151 S HA 0.404 4.870 4.470 -0.007 0.000 0.265 151 S C 0.548 175.154 174.600 0.010 0.000 1.342 151 S CA 0.878 59.069 58.200 -0.016 0.000 1.005 151 S CB 1.241 64.416 63.200 -0.041 0.000 0.909 151 S HN 1.427 nan 8.310 nan 0.000 0.555 152 D N 0.181 120.588 120.400 0.011 0.000 2.704 152 D HA -0.200 4.436 4.640 -0.007 0.000 0.232 152 D C -0.468 175.839 176.300 0.012 0.000 1.183 152 D CA 1.008 55.009 54.000 0.002 0.000 0.647 152 D CB -1.507 39.284 40.800 -0.016 0.000 1.013 152 D HN 0.700 nan 8.370 nan 0.000 0.415 153 D N 0.151 120.586 120.400 0.059 0.000 2.414 153 D HA -0.003 4.632 4.640 -0.007 0.000 0.242 153 D C 1.820 178.100 176.300 -0.032 0.000 1.129 153 D CA -0.405 53.655 54.000 0.099 0.000 0.885 153 D CB 0.684 41.636 40.800 0.253 0.000 1.198 153 D HN 0.282 nan 8.370 nan 0.000 0.437 154 L N 3.043 124.183 121.223 -0.139 0.000 2.187 154 L HA -0.188 4.147 4.340 -0.007 0.000 0.213 154 L C 1.757 178.237 176.870 -0.649 0.000 1.100 154 L CA 0.998 55.592 54.840 -0.411 0.000 0.765 154 L CB -0.404 41.325 42.059 -0.550 0.000 0.904 154 L HN 0.537 nan 8.230 nan 0.000 0.437 155 H N -2.954 115.931 119.070 -0.308 0.000 2.800 155 H HA 0.139 4.693 4.556 -0.003 0.000 0.257 155 H C 1.233 176.266 175.328 -0.492 0.000 0.967 155 H CA 0.329 56.045 56.048 -0.553 0.000 1.192 155 H CB 0.505 29.595 29.762 -1.120 0.000 1.441 155 H HN 0.214 nan 8.280 nan 0.000 0.461 156 F N 1.289 121.278 119.950 0.064 0.000 2.678 156 F HA 0.356 4.880 4.527 -0.005 0.000 0.305 156 F C 1.568 177.371 175.800 0.004 0.000 1.090 156 F CA 0.420 58.441 58.000 0.035 0.000 1.272 156 F CB 0.331 39.328 39.000 -0.004 0.000 1.060 156 F HN 0.152 nan 8.300 nan 0.000 0.576 161 G N 0.981 109.810 108.800 0.048 0.000 2.484 161 G HA2 0.048 4.004 3.960 -0.007 0.000 0.218 161 G HA3 0.048 4.004 3.960 -0.007 0.000 0.218 161 G C 1.092 175.947 174.900 -0.076 0.000 1.130 161 G CA 0.382 45.490 45.100 0.013 0.000 0.784 161 G HN 0.424 nan 8.290 nan 0.000 0.543 162 I N -0.180 120.326 120.570 -0.107 0.000 2.944 162 I HA 0.338 4.504 4.170 -0.007 0.000 0.334 162 I C 0.144 176.287 176.117 0.043 0.000 1.420 162 I CA -0.825 60.348 61.300 -0.212 0.000 0.856 162 I CB 0.381 38.017 38.000 -0.606 0.000 2.091 162 I HN -0.092 nan 8.210 nan 0.000 0.571 163 T N -0.256 114.344 114.554 0.076 0.000 2.868 163 T HA 0.608 4.953 4.350 -0.007 0.000 0.292 163 T C -0.364 174.460 174.700 0.205 0.000 1.028 163 T CA -0.012 62.132 62.100 0.075 0.000 1.059 163 T CB 1.327 70.197 68.868 0.002 0.000 0.991 163 T HN 0.550 nan 8.240 nan 0.000 0.531 164 Y N -2.249 118.089 120.300 0.063 0.000 2.689 164 Y HA 0.680 5.226 4.550 -0.007 0.000 0.333 164 Y C -3.333 172.599 175.900 0.053 0.000 1.208 164 Y CA -3.216 54.924 58.100 0.068 0.000 1.055 164 Y CB -0.178 38.334 38.460 0.086 0.000 1.304 164 Y HN 0.432 nan 8.280 nan 0.000 0.455 165 P HA 0.139 nan 4.420 nan 0.000 0.263 165 P C -2.416 174.895 177.300 0.019 0.000 1.195 165 P CA -0.373 62.769 63.100 0.070 0.000 0.762 165 P CB 0.306 32.076 31.700 0.117 0.000 0.799 169 N N 0.899 119.615 118.700 0.028 0.000 2.456 169 N HA 0.579 5.314 4.740 -0.007 0.000 0.288 169 N C 0.107 175.632 175.510 0.024 0.000 1.059 169 N CA 0.298 53.361 53.050 0.022 0.000 0.946 169 N CB 1.882 40.377 38.487 0.013 0.000 1.150 169 N HN 1.012 nan 8.380 nan 0.000 0.479 170 A N 1.182 124.019 122.820 0.028 0.000 2.440 170 A HA 0.135 4.450 4.320 -0.007 0.000 0.251 170 A C 0.718 178.314 177.584 0.019 0.000 1.089 170 A CA -0.168 51.885 52.037 0.028 0.000 0.779 170 A CB 0.299 19.322 19.000 0.039 0.000 1.022 170 A HN 0.639 nan 8.150 nan 0.000 0.492 171 D N 0.372 120.779 120.400 0.012 0.000 2.305 171 D HA 0.045 4.681 4.640 -0.007 0.000 0.206 171 D C 0.649 176.956 176.300 0.013 0.000 0.974 171 D CA 0.850 54.853 54.000 0.006 0.000 0.871 171 D CB 0.407 41.203 40.800 -0.007 0.000 0.947 171 D HN 0.604 nan 8.370 nan 0.000 0.516 172 R N 0.854 121.368 120.500 0.023 0.000 2.548 172 R HA 0.274 4.609 4.340 -0.007 0.000 0.280 172 R C -1.586 174.752 176.300 0.063 0.000 1.061 172 R CA -0.553 55.570 56.100 0.037 0.000 0.915 172 R CB 1.629 31.949 30.300 0.033 0.000 1.210 172 R HN -0.235 nan 8.270 nan 0.000 0.442 173 I N 5.883 126.494 120.570 0.068 0.000 2.331 173 I HA 0.225 4.391 4.170 -0.007 0.000 0.292 173 I C 0.470 176.659 176.117 0.121 0.000 0.998 173 I CA -0.581 60.773 61.300 0.090 0.000 1.267 173 I CB 1.274 39.317 38.000 0.071 0.000 1.386 173 I HN 0.431 nan 8.210 nan 0.000 0.476 174 V N 5.185 125.205 119.914 0.176 0.000 2.630 174 V HA 0.634 4.750 4.120 -0.007 0.000 0.305 174 V C 0.044 176.294 176.094 0.260 0.000 1.046 174 V CA -0.856 61.572 62.300 0.212 0.000 0.934 174 V CB 2.172 34.176 31.823 0.300 0.000 1.003 174 V HN 0.553 nan 8.190 nan 0.000 0.451 175 M N 2.021 121.695 119.600 0.124 0.000 2.573 175 M HA 0.452 4.928 4.480 -0.007 0.000 0.309 175 M C -0.240 175.809 176.300 -0.419 0.000 1.202 175 M CA -0.446 54.838 55.300 -0.027 0.000 0.975 175 M CB 1.098 33.656 32.600 -0.070 0.000 1.600 175 M HN 0.950 nan 8.290 nan 0.000 0.479 176 D N 0.555 120.283 120.400 -1.120 0.000 2.487 176 D HA 0.287 4.923 4.640 -0.007 0.000 0.243 176 D C 1.144 177.086 176.300 -0.597 0.000 1.154 176 D CA 1.849 55.013 54.000 -1.394 0.000 0.876 176 D CB 0.478 40.465 40.800 -1.353 0.000 1.161 176 D HN 0.813 nan 8.370 nan 0.000 0.478 177 G N 3.181 111.689 108.800 -0.487 0.000 2.179 177 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.260 177 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.260 177 G C 0.423 175.198 174.900 -0.207 0.000 0.977 177 G CA 0.438 45.337 45.100 -0.336 0.000 0.641 177 G HN 0.648 nan 8.290 nan 0.000 0.533 178 E N 0.366 120.467 120.200 -0.164 0.000 2.373 178 E HA 0.454 4.800 4.350 -0.007 0.000 0.267 178 E C 0.822 177.458 176.600 0.060 0.000 1.032 178 E CA -0.016 56.365 56.400 -0.031 0.000 0.889 178 E CB 0.961 30.672 29.700 0.019 0.000 0.984 178 E HN 0.852 nan 8.360 nan 0.000 0.425 179 V N 2.275 122.247 119.914 0.097 0.000 2.630 179 V HA 0.624 4.739 4.120 -0.007 0.000 0.305 179 V C -0.287 175.926 176.094 0.197 0.000 1.046 179 V CA -0.724 61.679 62.300 0.171 0.000 0.934 179 V CB 1.315 33.209 31.823 0.119 0.000 1.003 179 V HN 0.565 nan 8.190 nan 0.000 0.451 180 I N 3.008 123.741 120.570 0.271 0.000 2.447 180 I HA 0.472 4.637 4.170 -0.007 0.000 0.287 180 I C -0.178 176.085 176.117 0.243 0.000 1.023 180 I CA -0.269 61.153 61.300 0.205 0.000 1.083 180 I CB 2.332 40.414 38.000 0.136 0.000 1.245 180 I HN 0.704 nan 8.210 nan 0.000 0.434 181 T N 5.636 120.281 114.554 0.151 0.000 2.771 181 T HA 0.555 4.901 4.350 -0.007 0.000 0.281 181 T C -0.302 174.461 174.700 0.106 0.000 0.982 181 T CA -0.518 61.660 62.100 0.130 0.000 0.978 181 T CB 1.660 70.570 68.868 0.071 0.000 0.930 181 T HN 0.203 nan 8.240 nan 0.000 0.447 182 V N 2.362 122.359 119.914 0.138 0.000 2.482 182 V HA 0.629 4.745 4.120 -0.007 0.000 0.295 182 V C 0.936 177.056 176.094 0.043 0.000 1.026 182 V CA -0.655 61.692 62.300 0.079 0.000 0.856 182 V CB 1.254 33.121 31.823 0.074 0.000 1.001 182 V HN 1.176 nan 8.190 nan 0.000 0.424 183 G N 3.500 112.302 108.800 0.004 0.000 2.341 183 G HA2 0.045 4.001 3.960 -0.007 0.000 0.292 183 G HA3 0.045 4.001 3.960 -0.007 0.000 0.292 183 G C 1.208 176.084 174.900 -0.040 0.000 1.021 183 G CA 0.878 45.964 45.100 -0.024 0.000 0.905 183 G HN 2.411 nan 8.290 nan 0.000 0.508 184 G N -1.742 107.045 108.800 -0.021 0.000 2.162 184 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.260 184 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.260 184 G C 0.354 175.226 174.900 -0.048 0.000 0.976 184 G CA 0.495 45.578 45.100 -0.028 0.000 0.655 184 G HN 1.333 nan 8.290 nan 0.000 0.533 185 I N 1.002 121.532 120.570 -0.067 0.000 2.336 185 I HA 0.460 4.626 4.170 -0.007 0.000 0.292 185 I C 0.178 176.171 176.117 -0.206 0.000 0.991 185 I CA -1.069 60.133 61.300 -0.163 0.000 1.227 185 I CB 1.909 39.764 38.000 -0.242 0.000 1.366 185 I HN -0.133 nan 8.210 nan 0.000 0.466 186 V N 7.088 126.877 119.914 -0.209 0.000 2.347 186 V HA 0.362 4.478 4.120 -0.007 0.000 0.280 186 V C -0.446 175.582 176.094 -0.111 0.000 1.021 186 V CA -0.480 61.780 62.300 -0.068 0.000 0.847 186 V CB 0.955 32.792 31.823 0.024 0.000 0.990 186 V HN 0.360 nan 8.190 nan 0.000 0.444 187 F N 2.172 122.237 119.950 0.191 0.000 2.420 187 F HA 0.587 5.110 4.527 -0.007 0.000 0.342 187 F C 0.777 176.835 175.800 0.431 0.000 1.113 187 F CA -0.361 57.841 58.000 0.336 0.000 1.059 187 F CB 1.843 40.928 39.000 0.142 0.000 1.128 187 F HN 0.326 nan 8.300 nan 0.000 0.475 188 T N 2.656 117.581 114.554 0.618 0.000 2.807 188 T HA 0.664 5.009 4.350 -0.007 0.000 0.279 188 T C -0.298 174.437 174.700 0.057 0.000 0.993 188 T CA -0.663 61.606 62.100 0.281 0.000 0.970 188 T CB 1.442 70.365 68.868 0.091 0.000 0.950 188 T HN 0.691 nan 8.240 nan 0.000 0.441 189 A N 3.361 125.964 122.820 -0.361 0.000 2.328 189 A HA 0.536 4.851 4.320 -0.007 0.000 0.284 189 A C -0.278 176.938 177.584 -0.614 0.000 1.160 189 A CA -0.538 51.003 52.037 -0.827 0.000 0.818 189 A CB 0.186 18.718 19.000 -0.779 0.000 1.087 189 A HN 0.948 nan 8.150 nan 0.000 0.504 190 H N 2.859 121.786 119.070 -0.238 0.000 2.860 190 H HA 0.267 4.819 4.556 -0.007 0.000 0.312 190 H C -1.201 174.167 175.328 0.066 0.000 0.995 190 H CA -0.555 55.446 56.048 -0.078 0.000 1.311 190 H CB 0.751 30.484 29.762 -0.048 0.000 1.478 190 H HN 0.521 nan 8.280 nan 0.000 0.508 191 F N 4.511 124.402 119.950 -0.099 0.000 2.538 191 F HA 0.117 4.639 4.527 -0.008 0.000 0.371 191 F C 0.971 176.725 175.800 -0.076 0.000 1.087 191 F CA -0.242 57.699 58.000 -0.099 0.000 1.250 191 F CB 0.266 39.214 39.000 -0.087 0.000 1.110 191 F HN 0.509 nan 8.300 nan 0.000 0.570 195 G N 0.428 109.056 108.800 -0.286 0.000 3.620 195 G HA2 0.050 4.006 3.960 -0.007 0.000 0.112 195 G HA3 0.050 4.006 3.960 -0.007 0.000 0.112 195 G C 0.971 175.694 174.900 -0.295 0.000 2.274 195 G CA 1.091 45.674 45.100 -0.861 0.000 1.052 195 G HN 1.759 nan 8.290 nan 0.000 0.298 196 H N 1.925 120.828 119.070 -0.278 0.000 2.319 196 H HA 0.127 4.680 4.556 -0.006 0.000 0.297 196 H C 1.512 176.966 175.328 0.210 0.000 1.097 196 H CA 2.999 59.120 56.048 0.121 0.000 1.285 196 H CB -0.016 29.688 29.762 -0.096 0.000 1.368 196 H HN 0.686 nan 8.280 nan 0.000 0.495 197 T N -4.638 109.939 114.554 0.038 0.000 2.906 197 T HA 0.289 4.635 4.350 -0.007 0.000 0.295 197 T C -2.102 172.622 174.700 0.041 0.000 1.075 197 T CA -1.873 60.251 62.100 0.040 0.000 1.005 197 T CB 2.127 70.964 68.868 -0.052 0.000 1.136 197 T HN -0.176 nan 8.240 nan 0.000 0.498 198 P HA 0.045 nan 4.420 nan 0.000 0.216 198 P C 1.421 178.644 177.300 -0.128 0.000 1.150 198 P CA 1.233 64.267 63.100 -0.110 0.000 0.843 198 P CB -0.234 31.323 31.700 -0.238 0.000 0.787 199 G N -1.531 107.192 108.800 -0.129 0.000 3.233 199 G HA2 0.016 3.971 3.960 -0.007 0.000 0.227 199 G HA3 0.016 3.971 3.960 -0.007 0.000 0.227 199 G C 0.202 174.981 174.900 -0.202 0.000 1.175 199 G CA -0.043 44.930 45.100 -0.211 0.000 0.781 199 G HN 0.133 nan 8.290 nan 0.000 0.542 200 S N 0.938 116.564 115.700 -0.123 0.000 2.563 200 S HA 0.304 4.769 4.470 -0.007 0.000 0.294 200 S C 0.223 174.741 174.600 -0.136 0.000 1.279 200 S CA 0.477 58.627 58.200 -0.082 0.000 1.069 200 S CB 0.625 63.769 63.200 -0.092 0.000 0.828 200 S HN 0.272 nan 8.310 nan 0.000 0.497 201 T N 2.617 117.116 114.554 -0.092 0.000 2.916 201 T HA 0.638 4.984 4.350 -0.007 0.000 0.298 201 T C -0.371 174.266 174.700 -0.104 0.000 1.031 201 T CA -0.572 61.444 62.100 -0.141 0.000 0.993 201 T CB 1.723 70.444 68.868 -0.244 0.000 1.045 201 T HN 0.658 nan 8.240 nan 0.000 0.454 202 A N 2.164 124.934 122.820 -0.084 0.000 2.306 202 A HA 0.759 5.075 4.320 -0.007 0.000 0.314 202 A C -1.435 176.165 177.584 0.027 0.000 1.164 202 A CA -0.729 51.316 52.037 0.013 0.000 0.822 202 A CB 0.594 19.618 19.000 0.040 0.000 1.130 202 A HN 0.859 nan 8.150 nan 0.000 0.496 203 W N 0.944 122.472 121.300 0.380 0.000 2.587 203 W HA 0.541 5.197 4.660 -0.007 0.000 0.324 203 W C 0.121 177.022 176.519 0.637 0.000 1.040 203 W CA -0.123 57.547 57.345 0.542 0.000 1.222 203 W CB 2.407 32.201 29.460 0.557 0.000 1.381 203 W HN 0.802 nan 8.180 nan 0.000 0.483 204 T N 0.157 115.224 114.554 0.855 0.000 2.863 204 T HA 0.810 5.156 4.350 -0.007 0.000 0.285 204 T C -1.123 173.975 174.700 0.664 0.000 1.009 204 T CA -0.708 61.732 62.100 0.566 0.000 0.989 204 T CB 1.277 70.346 68.868 0.334 0.000 1.004 204 T HN 0.567 nan 8.240 nan 0.000 0.455 205 W N -0.024 121.352 121.300 0.126 0.000 3.074 205 W HA 0.673 5.328 4.660 -0.008 0.000 0.332 205 W C -1.656 174.830 176.519 -0.056 0.000 1.253 205 W CA -1.170 56.127 57.345 -0.081 0.000 1.180 205 W CB 0.666 29.857 29.460 -0.448 0.000 1.445 205 W HN 0.617 nan 8.180 nan 0.000 0.573 206 T N 2.642 117.220 114.554 0.040 0.000 2.758 206 T HA 0.242 4.588 4.350 -0.007 0.000 0.285 206 T C -0.990 173.746 174.700 0.060 0.000 0.981 206 T CA -0.161 61.925 62.100 -0.023 0.000 0.965 206 T CB 1.145 70.013 68.868 -0.001 0.000 0.927 206 T HN 0.456 nan 8.240 nan 0.000 0.448 207 D N 1.440 121.860 120.400 0.032 0.000 2.616 207 D HA 0.602 5.237 4.640 -0.007 0.000 0.260 207 D C -0.073 176.270 176.300 0.072 0.000 1.158 207 D CA -0.287 53.792 54.000 0.131 0.000 1.085 207 D CB 1.811 42.712 40.800 0.169 0.000 1.222 207 D HN 0.564 nan 8.370 nan 0.000 0.626 208 T N -1.779 112.826 114.554 0.085 0.000 2.908 208 T HA 0.762 5.108 4.350 -0.007 0.000 0.290 208 T C -0.411 174.276 174.700 -0.021 0.000 1.034 208 T CA -0.953 61.165 62.100 0.029 0.000 1.010 208 T CB 2.169 71.065 68.868 0.047 0.000 1.068 208 T HN 0.438 nan 8.240 nan 0.000 0.481 209 R N 1.374 121.857 120.500 -0.029 0.000 2.536 209 R HA 0.367 4.703 4.340 -0.007 0.000 0.269 209 R C -0.927 175.352 176.300 -0.034 0.000 1.113 209 R CA -0.477 55.594 56.100 -0.047 0.000 0.948 209 R CB 0.753 31.021 30.300 -0.053 0.000 1.237 209 R HN 0.777 nan 8.270 nan 0.000 0.441 210 N N 2.302 120.980 118.700 -0.036 0.000 2.735 210 N HA -0.188 4.548 4.740 -0.007 0.000 0.248 210 N C 0.461 175.961 175.510 -0.017 0.000 1.083 210 N CA 1.808 54.843 53.050 -0.026 0.000 0.703 210 N CB -1.171 37.301 38.487 -0.025 0.000 1.005 210 N HN 1.099 nan 8.380 nan 0.000 0.550 211 G N -1.803 106.989 108.800 -0.013 0.000 2.153 211 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.252 211 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.252 211 G C -0.095 174.804 174.900 -0.002 0.000 0.994 211 G CA 0.987 46.084 45.100 -0.004 0.000 0.698 211 G HN 0.433 nan 8.290 nan 0.000 0.521 212 K N 0.070 120.467 120.400 -0.005 0.000 2.426 212 K HA 0.524 4.840 4.320 -0.007 0.000 0.251 212 K C -2.706 173.892 176.600 -0.003 0.000 0.941 212 K CA -2.092 54.192 56.287 -0.004 0.000 0.808 212 K CB 2.632 35.127 32.500 -0.010 0.000 1.265 212 K HN 0.001 nan 8.250 nan 0.000 0.432 213 P HA 0.110 nan 4.420 nan 0.000 0.268 213 P C -0.527 176.763 177.300 -0.018 0.000 1.205 213 P CA -0.290 62.809 63.100 -0.003 0.000 0.771 213 P CB 0.568 32.267 31.700 -0.001 0.000 0.858 214 V N 5.002 124.898 119.914 -0.030 0.000 2.443 214 V HA 0.308 4.424 4.120 -0.007 0.000 0.293 214 V C 0.614 176.649 176.094 -0.099 0.000 1.021 214 V CA -0.707 61.560 62.300 -0.056 0.000 0.848 214 V CB 1.446 33.235 31.823 -0.057 0.000 0.998 214 V HN 0.416 nan 8.190 nan 0.000 0.424 215 R N 4.929 125.370 120.500 -0.098 0.000 2.248 215 R HA 0.510 4.845 4.340 -0.007 0.000 0.337 215 R C -0.632 175.541 176.300 -0.212 0.000 1.085 215 R CA -0.089 55.931 56.100 -0.134 0.000 0.934 215 R CB 0.530 30.786 30.300 -0.074 0.000 1.034 215 R HN 0.603 nan 8.270 nan 0.000 0.465 216 I N 2.151 122.471 120.570 -0.416 0.000 2.365 216 I HA 0.297 4.463 4.170 -0.007 0.000 0.291 216 I C 0.253 176.060 176.117 -0.516 0.000 1.004 216 I CA -0.377 60.575 61.300 -0.580 0.000 1.311 216 I CB 1.682 39.040 38.000 -1.070 0.000 1.401 216 I HN 0.561 nan 8.210 nan 0.000 0.491 217 A N 6.310 128.973 122.820 -0.262 0.000 2.291 217 A HA 0.406 4.721 4.320 -0.007 0.000 0.311 217 A C -1.202 176.422 177.584 0.067 0.000 1.224 217 A CA -0.358 51.634 52.037 -0.076 0.000 0.821 217 A CB 0.439 19.416 19.000 -0.039 0.000 1.172 217 A HN 0.591 nan 8.150 nan 0.000 0.494 218 Y N 3.232 123.580 120.300 0.079 0.000 2.804 218 Y HA 0.542 5.088 4.550 -0.006 0.000 0.330 218 Y C 0.345 176.353 175.900 0.180 0.000 1.092 218 Y CA -1.303 56.904 58.100 0.179 0.000 1.315 218 Y CB 0.148 38.868 38.460 0.434 0.000 1.188 218 Y HN 0.798 nan 8.280 nan 0.000 0.512 219 A N 4.255 127.049 122.820 -0.044 0.000 2.310 219 A HA 0.369 4.685 4.320 -0.007 0.000 0.299 219 A C -0.139 177.337 177.584 -0.179 0.000 1.147 219 A CA -0.614 51.389 52.037 -0.057 0.000 0.818 219 A CB 0.309 19.353 19.000 0.073 0.000 1.096 219 A HN 0.695 nan 8.150 nan 0.000 0.495 220 D N 0.884 121.222 120.400 -0.103 0.000 2.377 220 D HA 0.317 4.953 4.640 -0.007 0.000 0.245 220 D C 0.346 176.660 176.300 0.023 0.000 1.196 220 D CA 0.242 54.174 54.000 -0.112 0.000 0.962 220 D CB 0.693 41.455 40.800 -0.064 0.000 1.127 220 D HN 0.414 nan 8.370 nan 0.000 0.471 221 S N 0.449 116.106 115.700 -0.071 0.000 2.558 221 S HA 0.072 4.537 4.470 -0.007 0.000 0.288 221 S C 0.860 175.447 174.600 -0.022 0.000 1.318 221 S CA -0.130 58.024 58.200 -0.077 0.000 1.056 221 S CB 0.341 63.210 63.200 -0.551 0.000 0.853 221 S HN 0.375 nan 8.310 nan 0.000 0.505 222 L N 1.877 123.155 121.223 0.091 0.000 2.959 222 L HA 0.143 4.479 4.340 -0.007 0.000 0.259 222 L C 0.825 177.891 176.870 0.328 0.000 1.185 222 L CA -0.166 54.762 54.840 0.146 0.000 0.998 222 L CB 0.174 42.248 42.059 0.025 0.000 1.337 222 L HN 0.675 nan 8.230 nan 0.000 0.555 223 S N -0.082 115.769 115.700 0.251 0.000 2.603 223 S HA 0.744 5.210 4.470 -0.007 0.000 0.268 223 S C 0.018 174.752 174.600 0.223 0.000 1.317 223 S CA -0.322 58.015 58.200 0.228 0.000 1.012 223 S CB 2.255 65.553 63.200 0.165 0.000 0.926 223 S HN 0.155 nan 8.310 nan 0.000 0.539 227 G N 1.151 109.964 108.800 0.021 0.000 2.168 227 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.263 227 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.263 227 G C 0.062 175.031 174.900 0.116 0.000 0.977 227 G CA 0.106 45.254 45.100 0.080 0.000 0.659 227 G HN 0.529 nan 8.290 nan 0.000 0.533 228 Y N 0.817 121.004 120.300 -0.188 0.000 2.511 228 Y HA 0.346 4.894 4.550 -0.003 0.000 0.332 228 Y C 1.080 176.900 175.900 -0.134 0.000 1.177 228 Y CA -0.924 57.023 58.100 -0.254 0.000 1.422 228 Y CB 0.538 38.743 38.460 -0.424 0.000 1.271 228 Y HN 0.359 nan 8.280 nan 0.000 0.550 229 Q N 3.775 123.628 119.800 0.088 0.000 2.296 229 Q HA 0.176 4.512 4.340 -0.007 0.000 0.263 229 Q C -0.018 176.010 176.000 0.046 0.000 1.026 229 Q CA -0.062 55.765 55.803 0.040 0.000 0.912 229 Q CB 0.416 29.174 28.738 0.033 0.000 1.198 229 Q HN 0.878 nan 8.270 nan 0.000 0.407 230 L N 2.506 123.715 121.223 -0.024 0.000 2.221 230 L HA 0.090 4.426 4.340 -0.007 0.000 0.202 230 L C 1.220 178.086 176.870 -0.006 0.000 1.074 230 L CA 0.570 55.387 54.840 -0.039 0.000 0.795 230 L CB -0.383 41.548 42.059 -0.214 0.000 0.960 230 L HN 0.626 nan 8.230 nan 0.000 0.458 231 Q N 0.437 120.223 119.800 -0.023 0.000 2.241 231 Q HA 0.485 4.820 4.340 -0.007 0.000 0.254 231 Q C 0.927 176.927 176.000 0.000 0.000 0.917 231 Q CA -0.099 55.701 55.803 -0.005 0.000 0.919 231 Q CB 0.838 29.566 28.738 -0.017 0.000 1.237 231 Q HN 0.479 nan 8.270 nan 0.000 0.434 232 G N 1.590 110.393 108.800 0.005 0.000 2.258 232 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.274 232 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.274 232 G C 0.276 175.175 174.900 -0.002 0.000 1.021 232 G CA 0.308 45.407 45.100 -0.002 0.000 0.798 232 G HN 0.982 nan 8.290 nan 0.000 0.507 233 N N 0.543 119.249 118.700 0.011 0.000 2.416 233 N HA 0.260 4.996 4.740 -0.007 0.000 0.265 233 N C -0.654 174.859 175.510 0.005 0.000 1.195 233 N CA -1.630 51.430 53.050 0.017 0.000 0.943 233 N CB 1.247 39.769 38.487 0.059 0.000 1.115 233 N HN 0.057 nan 8.380 nan 0.000 0.481 234 P HA -0.022 nan 4.420 nan 0.000 0.220 234 P C 0.972 178.250 177.300 -0.037 0.000 1.148 234 P CA 0.869 63.951 63.100 -0.029 0.000 0.803 234 P CB 0.434 32.114 31.700 -0.033 0.000 0.782 235 R N -2.247 118.224 120.500 -0.048 0.000 2.240 235 R HA 0.068 4.404 4.340 -0.007 0.000 0.203 235 R C 0.207 176.486 176.300 -0.035 0.000 1.011 235 R CA 0.617 56.669 56.100 -0.081 0.000 1.007 235 R CB -0.404 29.802 30.300 -0.155 0.000 0.911 235 R HN 0.247 nan 8.270 nan 0.000 0.468 236 Y N 0.325 120.563 120.300 -0.104 0.000 2.516 236 Y HA 0.320 4.865 4.550 -0.008 0.000 0.329 236 Y C -2.190 173.685 175.900 -0.041 0.000 1.095 236 Y CA -3.548 54.522 58.100 -0.051 0.000 1.213 236 Y CB 1.310 39.770 38.460 -0.001 0.000 1.109 236 Y HN -0.116 nan 8.280 nan 0.000 0.630 237 P HA -0.128 nan 4.420 nan 0.000 0.216 237 P C 0.684 177.903 177.300 -0.134 0.000 1.150 237 P CA 1.807 64.838 63.100 -0.114 0.000 0.837 237 P CB 0.279 31.778 31.700 -0.335 0.000 0.786 238 H N -1.641 117.570 119.070 0.235 0.000 2.524 238 H HA 0.211 4.764 4.556 -0.004 0.000 0.299 238 H C 1.640 177.005 175.328 0.062 0.000 1.074 238 H CA -0.332 55.811 56.048 0.158 0.000 1.115 238 H CB -0.569 29.289 29.762 0.161 0.000 1.522 238 H HN 0.118 nan 8.280 nan 0.000 0.543 239 L N 0.300 121.462 121.223 -0.102 0.000 2.013 239 L HA -0.207 4.128 4.340 -0.007 0.000 0.212 239 L C 1.844 178.709 176.870 -0.008 0.000 1.073 239 L CA 1.538 56.055 54.840 -0.538 0.000 0.753 239 L CB -0.215 41.538 42.059 -0.511 0.000 0.890 239 L HN 0.163 nan 8.230 nan 0.000 0.432 240 I N -0.229 120.416 120.570 0.126 0.000 2.163 240 I HA -0.333 3.833 4.170 -0.007 0.000 0.243 240 I C 2.572 178.753 176.117 0.107 0.000 1.085 240 I CA 1.838 63.277 61.300 0.232 0.000 1.347 240 I CB -0.499 37.647 38.000 0.243 0.000 1.044 240 I HN 0.411 nan 8.210 nan 0.000 0.408 241 E N 1.064 121.321 120.200 0.096 0.000 2.085 241 E HA -0.279 4.066 4.350 -0.007 0.000 0.194 241 E C 1.691 178.279 176.600 -0.019 0.000 0.994 241 E CA 1.777 58.204 56.400 0.045 0.000 0.801 241 E CB 0.064 29.796 29.700 0.053 0.000 0.743 241 E HN 0.398 nan 8.360 nan 0.000 0.453 242 D N -0.520 119.876 120.400 -0.007 0.000 2.097 242 D HA -0.162 4.474 4.640 -0.007 0.000 0.195 242 D C 1.680 177.815 176.300 -0.274 0.000 0.989 242 D CA 1.045 54.999 54.000 -0.076 0.000 0.827 242 D CB -0.451 40.365 40.800 0.026 0.000 0.966 242 D HN 0.311 nan 8.370 nan 0.000 0.456 243 Y N 1.168 121.200 120.300 -0.448 0.000 2.165 243 Y HA -0.140 4.404 4.550 -0.009 0.000 0.286 243 Y C 2.556 177.709 175.900 -1.246 0.000 1.155 243 Y CA 1.304 58.845 58.100 -0.932 0.000 1.164 243 Y CB 0.079 37.813 38.460 -1.210 0.000 0.978 243 Y HN -0.091 nan 8.280 nan 0.000 0.513 244 R N -0.368 119.840 120.500 -0.487 0.000 2.081 244 R HA -0.195 4.141 4.340 -0.007 0.000 0.235 244 R C 2.281 178.492 176.300 -0.148 0.000 1.131 244 R CA 1.583 57.572 56.100 -0.186 0.000 0.960 244 R CB -0.437 29.872 30.300 0.014 0.000 0.856 244 R HN 0.236 nan 8.270 nan 0.000 0.436 245 R N 0.988 121.391 120.500 -0.161 0.000 2.081 245 R HA -0.063 4.273 4.340 -0.007 0.000 0.235 245 R C 2.169 178.383 176.300 -0.143 0.000 1.131 245 R CA 2.007 58.043 56.100 -0.107 0.000 0.960 245 R CB -0.280 29.973 30.300 -0.080 0.000 0.856 245 R HN 0.023 nan 8.270 nan 0.000 0.436 246 S N 0.055 115.581 115.700 -0.290 0.000 2.382 246 S HA -0.074 4.391 4.470 -0.007 0.000 0.228 246 S C 1.480 175.967 174.600 -0.188 0.000 1.027 246 S CA 1.213 59.242 58.200 -0.286 0.000 0.991 246 S CB -0.348 62.590 63.200 -0.436 0.000 0.823 246 S HN 0.246 nan 8.310 nan 0.000 0.469 247 F N 2.108 121.998 119.950 -0.100 0.000 2.095 247 F HA -0.082 4.442 4.527 -0.005 0.000 0.298 247 F C 2.623 178.384 175.800 -0.064 0.000 1.104 247 F CA 0.409 58.350 58.000 -0.098 0.000 1.232 247 F CB -1.404 37.532 39.000 -0.106 0.000 0.987 247 F HN 0.188 nan 8.300 nan 0.000 0.475 248 A N -0.405 122.489 122.820 0.123 0.000 1.902 248 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 248 A C 2.282 179.886 177.584 0.033 0.000 1.181 248 A CA 2.246 54.322 52.037 0.064 0.000 0.623 248 A CB -1.359 17.666 19.000 0.041 0.000 0.818 248 A HN 0.367 nan 8.150 nan 0.000 0.443 249 T N -0.172 114.389 114.554 0.011 0.000 2.684 249 T HA -0.146 4.200 4.350 -0.007 0.000 0.267 249 T C 1.891 176.588 174.700 -0.004 0.000 1.036 249 T CA 1.768 63.870 62.100 0.002 0.000 1.148 249 T CB -0.488 68.380 68.868 -0.001 0.000 0.863 249 T HN 0.164 nan 8.240 nan 0.000 0.436 250 V N 1.210 121.136 119.914 0.019 0.000 2.343 250 V HA -0.150 3.965 4.120 -0.007 0.000 0.247 250 V C 2.570 178.693 176.094 0.048 0.000 1.051 250 V CA 1.677 64.004 62.300 0.046 0.000 1.036 250 V CB -0.609 31.278 31.823 0.108 0.000 0.654 250 V HN 0.341 nan 8.190 nan 0.000 0.451 251 R N 0.002 120.532 120.500 0.051 0.000 2.127 251 R HA -0.058 4.278 4.340 -0.007 0.000 0.238 251 R C 1.172 177.483 176.300 0.018 0.000 1.134 251 R CA 1.147 57.271 56.100 0.040 0.000 0.975 251 R CB -0.171 30.151 30.300 0.037 0.000 0.865 251 R HN 0.564 nan 8.270 nan 0.000 0.447 255 P HA 0.060 nan 4.420 nan 0.000 0.264 255 P C -0.596 176.673 177.300 -0.052 0.000 1.229 255 P CA -0.002 63.076 63.100 -0.037 0.000 0.780 255 P CB 0.594 32.290 31.700 -0.006 0.000 0.808 256 c N 4.661 123.236 118.600 -0.041 0.000 3.432 256 c HA 0.144 4.710 4.570 -0.007 0.000 0.242 256 c C 1.200 175.273 174.090 -0.028 0.000 1.152 256 c CA -0.471 55.835 56.329 -0.038 0.000 1.242 256 c CB -0.676 41.824 42.510 -0.018 0.000 1.802 256 c HN 0.520 nan 8.230 nan 0.000 0.577 257 D N 0.890 121.265 120.400 -0.042 0.000 2.149 257 D HA 0.031 4.667 4.640 -0.007 0.000 0.201 257 D C 0.650 176.941 176.300 -0.015 0.000 0.972 257 D CA 1.460 55.441 54.000 -0.031 0.000 0.835 257 D CB 0.472 41.248 40.800 -0.041 0.000 0.966 257 D HN 0.411 nan 8.370 nan 0.000 0.476 258 V N 1.660 121.563 119.914 -0.019 0.000 2.525 258 V HA 0.252 4.368 4.120 -0.007 0.000 0.299 258 V C -0.587 175.541 176.094 0.056 0.000 1.034 258 V CA -0.966 61.365 62.300 0.050 0.000 0.863 258 V CB 2.419 34.284 31.823 0.070 0.000 0.999 258 V HN -0.067 nan 8.190 nan 0.000 0.423 259 L N 6.626 127.935 121.223 0.143 0.000 2.309 259 L HA 0.768 5.103 4.340 -0.007 0.000 0.282 259 L C -0.925 176.086 176.870 0.235 0.000 1.036 259 L CA 0.258 55.173 54.840 0.124 0.000 0.806 259 L CB 1.217 43.321 42.059 0.074 0.000 1.220 259 L HN 0.571 nan 8.230 nan 0.000 0.429 260 L N 3.740 125.015 121.223 0.087 0.000 2.370 260 L HA 0.800 5.136 4.340 -0.007 0.000 0.266 260 L C -0.325 176.604 176.870 0.098 0.000 1.002 260 L CA -0.412 54.416 54.840 -0.020 0.000 0.818 260 L CB 2.516 44.503 42.059 -0.121 0.000 1.325 260 L HN 0.776 nan 8.230 nan 0.000 0.418 261 T N -2.275 112.295 114.554 0.026 0.000 2.906 261 T HA 0.473 4.818 4.350 -0.007 0.000 0.295 261 T C -2.472 172.292 174.700 0.108 0.000 1.061 261 T CA -1.978 60.092 62.100 -0.051 0.000 1.000 261 T CB 2.161 70.896 68.868 -0.222 0.000 1.103 261 T HN 0.197 nan 8.240 nan 0.000 0.486 262 P HA -0.076 nan 4.420 nan 0.000 0.215 262 P C 0.241 177.476 177.300 -0.107 0.000 1.153 262 P CA 1.105 64.174 63.100 -0.051 0.000 0.853 262 P CB -0.029 31.354 31.700 -0.528 0.000 0.788 263 H N -0.881 118.214 119.070 0.042 0.000 2.641 263 H HA 0.146 4.697 4.556 -0.008 0.000 0.295 263 H C -1.425 173.878 175.328 -0.042 0.000 1.070 263 H CA -1.853 54.172 56.048 -0.038 0.000 1.257 263 H CB 1.005 30.747 29.762 -0.032 0.000 1.393 263 H HN 0.122 nan 8.280 nan 0.000 0.464 264 P HA -0.135 nan 4.420 nan 0.000 0.219 264 P C 1.625 178.921 177.300 -0.006 0.000 1.146 264 P CA 1.026 64.052 63.100 -0.123 0.000 0.808 264 P CB 0.099 31.482 31.700 -0.528 0.000 0.779 265 G N 0.593 109.408 108.800 0.026 0.000 2.448 265 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.219 265 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.219 265 G C 1.768 176.725 174.900 0.096 0.000 1.127 265 G CA 0.809 45.948 45.100 0.064 0.000 0.766 265 G HN 0.367 nan 8.290 nan 0.000 0.552 266 A N 0.875 123.767 122.820 0.120 0.000 2.019 266 A HA 0.085 4.401 4.320 -0.007 0.000 0.219 266 A C 2.354 180.023 177.584 0.140 0.000 1.164 266 A CA 2.111 54.254 52.037 0.177 0.000 0.644 266 A CB -0.258 18.892 19.000 0.249 0.000 0.805 266 A HN 0.763 nan 8.150 nan 0.000 0.449 267 S N -1.979 113.751 115.700 0.050 0.000 2.663 267 S HA 0.249 4.714 4.470 -0.007 0.000 0.243 267 S C 0.394 175.059 174.600 0.109 0.000 1.009 267 S CA 0.252 58.482 58.200 0.050 0.000 0.988 267 S CB -0.294 62.905 63.200 -0.002 0.000 0.896 267 S HN 0.509 nan 8.310 nan 0.000 0.502 268 N N 0.271 119.017 118.700 0.077 0.000 2.754 268 N HA -0.144 4.592 4.740 -0.007 0.000 0.248 268 N C -1.163 174.301 175.510 -0.076 0.000 1.093 268 N CA 0.623 53.673 53.050 -0.001 0.000 0.699 268 N CB -2.067 36.396 38.487 -0.040 0.000 1.016 268 N HN 0.722 nan 8.380 nan 0.000 0.552 269 W N 0.275 121.483 121.300 -0.152 0.000 2.313 269 W HA 0.440 5.096 4.660 -0.007 0.000 0.328 269 W C 0.559 176.914 176.519 -0.273 0.000 1.197 269 W CA -0.143 57.064 57.345 -0.230 0.000 1.235 269 W CB 0.788 30.014 29.460 -0.390 0.000 1.158 269 W HN 0.056 nan 8.180 nan 0.000 0.578 270 D N 1.793 122.210 120.400 0.028 0.000 2.400 270 D HA 0.094 4.730 4.640 -0.007 0.000 0.272 270 D C 0.319 176.710 176.300 0.151 0.000 1.220 270 D CA -0.511 53.503 54.000 0.022 0.000 0.897 270 D CB 0.082 40.895 40.800 0.022 0.000 1.134 270 D HN 0.215 nan 8.370 nan 0.000 0.507 271 Y N 1.459 121.881 120.300 0.203 0.000 2.256 271 Y HA -0.089 4.456 4.550 -0.007 0.000 0.288 271 Y C 2.384 178.359 175.900 0.126 0.000 1.155 271 Y CA 1.164 59.369 58.100 0.176 0.000 1.203 271 Y CB -0.720 37.813 38.460 0.121 0.000 0.980 271 Y HN 0.496 nan 8.280 nan 0.000 0.530 272 A N -0.408 122.560 122.820 0.247 0.000 2.168 272 A HA 0.152 4.468 4.320 -0.007 0.000 0.215 272 A C 2.269 179.929 177.584 0.127 0.000 1.152 272 A CA 1.080 53.214 52.037 0.162 0.000 0.716 272 A CB -0.792 18.282 19.000 0.124 0.000 0.794 272 A HN 0.314 nan 8.150 nan 0.000 0.465 273 A N -1.516 121.381 122.820 0.129 0.000 2.251 273 A HA 0.444 4.760 4.320 -0.007 0.000 0.209 273 A C 1.833 179.473 177.584 0.093 0.000 1.187 273 A CA 1.247 53.338 52.037 0.090 0.000 0.823 273 A CB -0.932 18.106 19.000 0.062 0.000 0.846 273 A HN 1.785 nan 8.150 nan 0.000 0.486 274 G N -0.247 108.631 108.800 0.130 0.000 2.601 274 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.306 274 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.306 274 G C 1.554 176.518 174.900 0.107 0.000 1.172 274 G CA 1.376 46.546 45.100 0.117 0.000 0.966 274 G HN 1.459 nan 8.290 nan 0.000 0.542 275 A N -0.147 122.713 122.820 0.066 0.000 2.019 275 A HA 0.131 4.446 4.320 -0.007 0.000 0.219 275 A C 2.225 179.821 177.584 0.020 0.000 1.164 275 A CA 2.151 54.212 52.037 0.041 0.000 0.644 275 A CB -0.223 18.790 19.000 0.023 0.000 0.805 275 A HN 0.572 nan 8.150 nan 0.000 0.449 276 R N -0.799 119.709 120.500 0.013 0.000 2.466 276 R HA 0.334 4.670 4.340 -0.007 0.000 0.279 276 R C 1.803 178.072 176.300 -0.052 0.000 0.976 276 R CA 0.388 56.469 56.100 -0.031 0.000 1.081 276 R CB -0.042 30.240 30.300 -0.031 0.000 1.215 276 R HN 0.480 nan 8.270 nan 0.000 0.546 277 A N 0.850 123.686 122.820 0.027 0.000 1.917 277 A HA -0.062 4.254 4.320 -0.007 0.000 0.219 277 A C 1.274 178.717 177.584 -0.235 0.000 1.182 277 A CA 1.743 53.839 52.037 0.098 0.000 0.633 277 A CB -0.293 18.967 19.000 0.434 0.000 0.819 277 A HN 0.403 nan 8.150 nan 0.000 0.448 286 K N 0.687 120.927 120.400 -0.267 0.000 2.593 286 K HA 0.737 5.052 4.320 -0.007 0.000 0.208 286 K C 0.399 176.850 176.600 -0.248 0.000 1.051 286 K CA 0.336 56.500 56.287 -0.205 0.000 1.111 286 K CB 0.820 33.239 32.500 -0.134 0.000 0.849 286 K HN 0.544 nan 8.250 nan 0.000 0.479 287 A N 1.653 124.230 122.820 -0.406 0.000 2.483 287 A HA 0.246 4.561 4.320 -0.007 0.000 0.238 287 A C 0.229 177.714 177.584 -0.165 0.000 1.070 287 A CA -0.455 51.332 52.037 -0.416 0.000 0.770 287 A CB 0.123 18.650 19.000 -0.787 0.000 1.008 287 A HN 0.469 nan 8.150 nan 0.000 0.497 288 L N 1.540 122.727 121.223 -0.060 0.000 2.452 288 L HA 0.243 4.579 4.340 -0.007 0.000 0.267 288 L C 1.452 178.341 176.870 0.030 0.000 1.188 288 L CA -0.262 54.583 54.840 0.009 0.000 0.821 288 L CB 0.465 42.569 42.059 0.075 0.000 1.102 288 L HN 0.949 nan 8.230 nan 0.000 0.470 289 T N -2.544 112.033 114.554 0.038 0.000 2.788 289 T HA 0.070 4.416 4.350 -0.007 0.000 0.287 289 T C 1.203 175.960 174.700 0.095 0.000 1.007 289 T CA -0.883 61.245 62.100 0.047 0.000 1.005 289 T CB 1.005 69.890 68.868 0.029 0.000 1.012 289 T HN 0.653 nan 8.240 nan 0.000 0.530 290 c N 0.829 119.481 118.600 0.088 0.000 2.413 290 c HA -0.035 4.531 4.570 -0.007 0.000 0.277 290 c C 2.887 177.060 174.090 0.138 0.000 1.265 290 c CA 0.622 57.032 56.329 0.136 0.000 1.752 290 c CB -1.167 41.391 42.510 0.081 0.000 1.998 290 c HN 0.950 nan 8.230 nan 0.000 0.489 291 K N 0.991 121.437 120.400 0.078 0.000 2.026 291 K HA -0.114 4.202 4.320 -0.007 0.000 0.208 291 K C 2.294 178.924 176.600 0.049 0.000 1.048 291 K CA 1.619 57.936 56.287 0.050 0.000 0.929 291 K CB -0.374 32.141 32.500 0.026 0.000 0.713 291 K HN 0.483 nan 8.250 nan 0.000 0.439 292 A N 0.969 123.827 122.820 0.064 0.000 1.902 292 A HA -0.212 4.103 4.320 -0.007 0.000 0.217 292 A C 2.095 179.738 177.584 0.098 0.000 1.181 292 A CA 1.365 53.437 52.037 0.059 0.000 0.623 292 A CB -0.780 18.253 19.000 0.056 0.000 0.818 292 A HN 0.414 nan 8.150 nan 0.000 0.443 293 Y N 0.789 121.097 120.300 0.013 0.000 2.128 293 Y HA -0.129 4.417 4.550 -0.007 0.000 0.284 293 Y C 2.638 178.551 175.900 0.022 0.000 1.154 293 Y CA 1.279 59.396 58.100 0.028 0.000 1.149 293 Y CB -0.769 37.720 38.460 0.049 0.000 0.976 293 Y HN 0.294 nan 8.280 nan 0.000 0.505 294 A N -0.004 122.755 122.820 -0.101 0.000 1.898 294 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 294 A C 1.956 179.398 177.584 -0.236 0.000 1.181 294 A CA 1.860 53.793 52.037 -0.174 0.000 0.620 294 A CB -0.841 18.156 19.000 -0.006 0.000 0.819 294 A HN 0.520 nan 8.150 nan 0.000 0.442 295 D N 0.222 120.538 120.400 -0.141 0.000 2.084 295 D HA -0.079 4.557 4.640 -0.007 0.000 0.194 295 D C 2.276 178.467 176.300 -0.181 0.000 0.990 295 D CA 1.716 55.625 54.000 -0.151 0.000 0.826 295 D CB -0.518 40.239 40.800 -0.073 0.000 0.971 295 D HN 0.400 nan 8.370 nan 0.000 0.453 296 A N 0.916 123.660 122.820 -0.127 0.000 1.908 296 A HA -0.079 4.236 4.320 -0.007 0.000 0.218 296 A C 2.299 179.787 177.584 -0.160 0.000 1.181 296 A CA 2.435 54.411 52.037 -0.102 0.000 0.627 296 A CB -0.796 18.189 19.000 -0.024 0.000 0.818 296 A HN 0.245 nan 8.150 nan 0.000 0.445 297 A N -0.492 122.177 122.820 -0.252 0.000 1.902 297 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 297 A C 2.033 179.343 177.584 -0.457 0.000 1.181 297 A CA 1.850 53.730 52.037 -0.262 0.000 0.623 297 A CB -0.528 18.314 19.000 -0.262 0.000 0.818 297 A HN 0.669 nan 8.150 nan 0.000 0.443 298 E N -0.618 119.059 120.200 -0.873 0.000 2.072 298 E HA -0.253 4.093 4.350 -0.007 0.000 0.191 298 E C 2.216 178.598 176.600 -0.363 0.000 0.985 298 E CA 1.249 56.999 56.400 -1.083 0.000 0.801 298 E CB -0.171 28.913 29.700 -1.027 0.000 0.750 298 E HN 0.752 nan 8.360 nan 0.000 0.452 299 Q N 0.803 120.455 119.800 -0.248 0.000 2.061 299 Q HA -0.267 4.069 4.340 -0.007 0.000 0.204 299 Q C 2.173 178.127 176.000 -0.077 0.000 0.984 299 Q CA 1.960 57.690 55.803 -0.123 0.000 0.846 299 Q CB -0.074 28.605 28.738 -0.099 0.000 0.902 299 Q HN 0.081 nan 8.270 nan 0.000 0.421 300 K N -0.489 119.868 120.400 -0.071 0.000 2.026 300 K HA -0.189 4.126 4.320 -0.007 0.000 0.208 300 K C 1.920 178.510 176.600 -0.017 0.000 1.048 300 K CA 1.461 57.726 56.287 -0.035 0.000 0.929 300 K CB -0.373 32.117 32.500 -0.017 0.000 0.713 300 K HN 0.218 nan 8.250 nan 0.000 0.439 301 F N 2.220 122.085 119.950 -0.142 0.000 2.095 301 F HA -0.261 4.261 4.527 -0.009 0.000 0.298 301 F C 1.744 177.486 175.800 -0.096 0.000 1.104 301 F CA 1.985 59.916 58.000 -0.115 0.000 1.232 301 F CB -0.211 38.782 39.000 -0.012 0.000 0.987 301 F HN 0.156 nan 8.300 nan 0.000 0.475 302 D N -0.045 120.394 120.400 0.065 0.000 2.123 302 D HA -0.140 4.496 4.640 -0.007 0.000 0.196 302 D C 2.464 178.711 176.300 -0.089 0.000 0.992 302 D CA 1.478 55.477 54.000 -0.002 0.000 0.833 302 D CB -1.071 39.739 40.800 0.017 0.000 0.954 302 D HN 0.447 nan 8.370 nan 0.000 0.455 303 G N 0.471 109.220 108.800 -0.086 0.000 2.418 303 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.217 303 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.217 303 G C 1.559 176.383 174.900 -0.127 0.000 1.158 303 G CA 0.530 45.577 45.100 -0.088 0.000 0.771 303 G HN 0.296 nan 8.290 nan 0.000 0.545 304 Q N -0.733 118.955 119.800 -0.186 0.000 2.084 304 Q HA -0.040 4.296 4.340 -0.007 0.000 0.202 304 Q C 2.483 178.318 176.000 -0.275 0.000 0.978 304 Q CA 1.041 56.704 55.803 -0.233 0.000 0.844 304 Q CB -0.231 28.324 28.738 -0.306 0.000 0.898 304 Q HN 0.420 nan 8.270 nan 0.000 0.426 305 L N 0.445 121.448 121.223 -0.366 0.000 2.093 305 L HA -0.065 4.271 4.340 -0.007 0.000 0.208 305 L C 2.103 178.877 176.870 -0.161 0.000 1.085 305 L CA 1.840 56.493 54.840 -0.311 0.000 0.755 305 L CB -0.678 41.173 42.059 -0.347 0.000 0.904 305 L HN 0.105 nan 8.230 nan 0.000 0.435 306 A N -0.605 122.140 122.820 -0.125 0.000 1.902 306 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 306 A C 2.304 179.846 177.584 -0.070 0.000 1.181 306 A CA 1.835 53.826 52.037 -0.077 0.000 0.623 306 A CB -0.473 18.491 19.000 -0.060 0.000 0.818 306 A HN 0.488 nan 8.150 nan 0.000 0.443 307 K N -0.649 119.702 120.400 -0.081 0.000 2.283 307 K HA -0.110 4.206 4.320 -0.007 0.000 0.202 307 K C 1.969 178.531 176.600 -0.063 0.000 1.048 307 K CA 1.269 57.517 56.287 -0.065 0.000 0.948 307 K CB -0.012 32.448 32.500 -0.066 0.000 0.742 307 K HN 0.695 nan 8.250 nan 0.000 0.458 308 E N 0.635 120.785 120.200 -0.082 0.000 2.122 308 E HA -0.050 4.296 4.350 -0.007 0.000 0.190 308 E C 0.126 176.694 176.600 -0.053 0.000 0.977 308 E CA 0.670 57.027 56.400 -0.072 0.000 0.820 308 E CB 0.355 29.997 29.700 -0.098 0.000 0.770 308 E HN 0.162 nan 8.360 nan 0.000 0.462 309 T N 0.000 114.522 114.554 -0.053 0.000 3.816 309 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 309 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 309 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 309 T HN 0.000 nan 8.240 nan 0.000 0.658