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 3de7_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.328 177.584 -0.427 0.000 1.274 1 A CA 0.000 51.739 52.037 -0.497 0.000 0.836 1 A CB 0.000 18.415 19.000 -0.975 0.000 0.831 2 A N 0.811 123.499 122.820 -0.221 0.000 2.375 2 A HA 0.719 5.055 4.320 0.027 0.000 0.295 2 A C -0.682 176.856 177.584 -0.075 0.000 1.066 2 A CA -0.208 51.765 52.037 -0.107 0.000 0.722 2 A CB 1.233 20.281 19.000 0.081 0.000 1.206 2 A HN 1.019 nan 8.150 nan 0.000 0.435 3 Q N 2.613 122.385 119.800 -0.047 0.000 2.400 3 Q HA 0.442 4.798 4.340 0.027 0.000 0.255 3 Q C 0.010 175.996 176.000 -0.023 0.000 1.008 3 Q CA -0.380 55.442 55.803 0.031 0.000 0.841 3 Q CB 0.734 29.568 28.738 0.160 0.000 1.220 3 Q HN 0.831 nan 8.270 nan 0.000 0.474 4 T N 1.226 115.767 114.554 -0.023 0.000 2.868 4 T HA 0.179 4.545 4.350 0.027 0.000 0.292 4 T C 0.467 175.162 174.700 -0.008 0.000 1.028 4 T CA -0.483 61.605 62.100 -0.019 0.000 1.059 4 T CB 0.466 69.334 68.868 0.000 0.000 0.991 4 T HN 0.816 nan 8.240 nan 0.000 0.531 5 N N 0.063 118.765 118.700 0.003 0.000 2.714 5 N HA -0.173 4.583 4.740 0.027 0.000 0.252 5 N C 0.224 175.740 175.510 0.009 0.000 1.014 5 N CA 0.775 53.834 53.050 0.014 0.000 0.735 5 N CB -1.455 37.041 38.487 0.015 0.000 0.924 5 N HN 1.082 nan 8.380 nan 0.000 0.540 6 A N 0.402 123.228 122.820 0.010 0.000 2.366 6 A HA 0.490 4.826 4.320 0.027 0.000 0.249 6 A C -1.691 175.901 177.584 0.014 0.000 1.084 6 A CA -0.823 51.211 52.037 -0.005 0.000 0.794 6 A CB 0.105 19.118 19.000 0.023 0.000 1.034 6 A HN 0.029 nan 8.150 nan 0.000 0.491 7 P HA -0.082 nan 4.420 nan 0.000 0.266 7 P C 1.022 178.318 177.300 -0.008 0.000 1.193 7 P CA -0.038 63.073 63.100 0.018 0.000 0.770 7 P CB 0.255 31.947 31.700 -0.014 0.000 0.836 8 W N 2.742 124.039 121.300 -0.004 0.000 2.350 8 W HA -0.134 4.540 4.660 0.025 0.000 0.289 8 W C 1.245 177.739 176.519 -0.041 0.000 1.215 8 W CA 1.333 58.659 57.345 -0.032 0.000 1.236 8 W CB -1.882 27.542 29.460 -0.059 0.000 1.130 8 W HN 0.396 nan 8.180 nan 0.000 0.541 9 G N 2.077 110.345 108.800 -0.886 0.000 2.408 9 G HA2 -0.180 3.796 3.960 0.027 0.000 0.217 9 G HA3 -0.180 3.796 3.960 0.027 0.000 0.217 9 G C 1.813 176.473 174.900 -0.400 0.000 1.150 9 G CA 1.206 45.696 45.100 -1.016 0.000 0.776 9 G HN 0.280 nan 8.290 nan 0.000 0.542 10 L N 0.478 121.506 121.223 -0.325 0.000 2.027 10 L HA -0.018 4.339 4.340 0.027 0.000 0.206 10 L C 3.433 180.158 176.870 -0.242 0.000 1.074 10 L CA 1.043 55.571 54.840 -0.520 0.000 0.745 10 L CB -0.566 41.072 42.059 -0.701 0.000 0.898 10 L HN 0.314 nan 8.230 nan 0.000 0.433 11 A N 0.251 123.046 122.820 -0.041 0.000 1.908 11 A HA -0.281 4.056 4.320 0.027 0.000 0.218 11 A C 2.333 180.022 177.584 0.175 0.000 1.181 11 A CA 2.003 54.113 52.037 0.120 0.000 0.627 11 A CB -0.526 18.544 19.000 0.117 0.000 0.818 11 A HN 0.272 nan 8.150 nan 0.000 0.445 12 R N 0.022 120.608 120.500 0.145 0.000 2.091 12 R HA -0.040 4.316 4.340 0.027 0.000 0.238 12 R C 1.734 178.143 176.300 0.181 0.000 1.136 12 R CA 1.573 57.781 56.100 0.180 0.000 0.959 12 R CB -0.572 29.869 30.300 0.236 0.000 0.856 12 R HN 0.473 nan 8.270 nan 0.000 0.437 13 I N 0.622 121.271 120.570 0.131 0.000 2.614 13 I HA -0.144 4.042 4.170 0.027 0.000 0.258 13 I C 1.184 177.512 176.117 0.351 0.000 1.189 13 I CA 1.631 63.043 61.300 0.186 0.000 1.462 13 I CB -0.673 37.357 38.000 0.049 0.000 1.092 13 I HN 0.309 nan 8.210 nan 0.000 0.442 14 S N -2.087 113.856 115.700 0.406 0.000 2.593 14 S HA 0.169 4.656 4.470 0.027 0.000 0.236 14 S C 0.608 175.559 174.600 0.585 0.000 0.991 14 S CA -0.500 58.005 58.200 0.508 0.000 0.963 14 S CB 0.300 63.825 63.200 0.541 0.000 0.865 14 S HN 0.178 nan 8.310 nan 0.000 0.488 15 S N 1.052 117.029 115.700 0.462 0.000 2.566 15 S HA 0.518 5.004 4.470 0.027 0.000 0.298 15 S C 1.002 175.591 174.600 -0.018 0.000 1.083 15 S CA -0.124 58.249 58.200 0.289 0.000 0.978 15 S CB 1.583 64.915 63.200 0.220 0.000 1.073 15 S HN 0.439 nan 8.310 nan 0.000 0.491 16 T N 0.121 114.619 114.554 -0.093 0.000 3.113 16 T HA 0.231 4.597 4.350 0.027 0.000 0.256 16 T C 0.599 175.220 174.700 -0.132 0.000 1.131 16 T CA 0.417 62.357 62.100 -0.266 0.000 1.074 16 T CB -0.441 68.335 68.868 -0.153 0.000 0.944 16 T HN 0.735 nan 8.240 nan 0.000 0.516 17 S N 0.408 116.084 115.700 -0.040 0.000 2.550 17 S HA 0.669 5.155 4.470 0.027 0.000 0.270 17 S C -3.389 171.226 174.600 0.025 0.000 1.145 17 S CA -1.578 56.615 58.200 -0.013 0.000 0.852 17 S CB 2.148 65.346 63.200 -0.005 0.000 1.119 17 S HN 0.011 nan 8.310 nan 0.000 0.465 18 P HA 0.485 nan 4.420 nan 0.000 0.275 18 P C 0.931 178.237 177.300 0.011 0.000 1.266 18 P CA 0.818 63.922 63.100 0.007 0.000 0.793 18 P CB 0.064 31.743 31.700 -0.035 0.000 1.074 19 G N -1.443 107.346 108.800 -0.019 0.000 2.157 19 G HA2 -0.164 3.812 3.960 0.027 0.000 0.248 19 G HA3 -0.164 3.812 3.960 0.027 0.000 0.248 19 G C 0.231 175.152 174.900 0.034 0.000 0.979 19 G CA 0.428 45.523 45.100 -0.009 0.000 0.650 19 G HN 0.944 nan 8.290 nan 0.000 0.529 20 T N -2.453 112.142 114.554 0.068 0.000 2.950 20 T HA 0.759 5.125 4.350 0.027 0.000 0.288 20 T C 0.882 175.641 174.700 0.098 0.000 1.035 20 T CA 0.534 62.690 62.100 0.093 0.000 1.028 20 T CB 1.992 70.941 68.868 0.135 0.000 1.109 20 T HN 1.258 nan 8.240 nan 0.000 0.514 21 S N -1.126 114.623 115.700 0.082 0.000 2.900 21 S HA 0.286 4.773 4.470 0.027 0.000 0.253 21 S C 0.045 174.659 174.600 0.023 0.000 1.029 21 S CA -0.535 57.706 58.200 0.068 0.000 1.096 21 S CB -0.028 63.210 63.200 0.062 0.000 1.067 21 S HN 0.762 nan 8.310 nan 0.000 0.610 22 T N 2.792 117.327 114.554 -0.031 0.000 2.794 22 T HA 0.448 4.814 4.350 0.027 0.000 0.280 22 T C -1.527 172.982 174.700 -0.320 0.000 0.987 22 T CA -0.274 61.703 62.100 -0.205 0.000 0.993 22 T CB 0.898 69.575 68.868 -0.318 0.000 0.939 22 T HN 0.333 nan 8.240 nan 0.000 0.449 23 Y N 3.785 123.861 120.300 -0.372 0.000 2.341 23 Y HA 0.475 5.040 4.550 0.025 0.000 0.340 23 Y C -1.420 174.311 175.900 -0.281 0.000 0.997 23 Y CA -2.055 55.894 58.100 -0.252 0.000 1.149 23 Y CB 0.172 38.584 38.460 -0.079 0.000 1.171 23 Y HN 0.579 nan 8.280 nan 0.000 0.494 24 Y N 7.283 127.534 120.300 -0.080 0.000 2.341 24 Y HA 0.521 5.089 4.550 0.029 0.000 0.337 24 Y C -0.971 174.685 175.900 -0.407 0.000 1.014 24 Y CA -0.884 57.123 58.100 -0.154 0.000 1.111 24 Y CB 1.098 39.675 38.460 0.195 0.000 1.194 24 Y HN 0.550 nan 8.280 nan 0.000 0.462 25 Y N -0.809 119.095 120.300 -0.659 0.000 2.592 25 Y HA 0.317 4.881 4.550 0.024 0.000 0.334 25 Y C -1.224 174.052 175.900 -1.040 0.000 1.136 25 Y CA -1.805 55.719 58.100 -0.961 0.000 1.042 25 Y CB 0.860 38.807 38.460 -0.855 0.000 1.325 25 Y HN 0.569 nan 8.280 nan 0.000 0.457 26 D N 3.180 123.147 120.400 -0.722 0.000 2.455 26 D HA -0.038 4.618 4.640 0.027 0.000 0.241 26 D C 0.847 177.136 176.300 -0.019 0.000 1.138 26 D CA 0.384 54.172 54.000 -0.354 0.000 0.877 26 D CB 1.162 41.902 40.800 -0.100 0.000 1.187 26 D HN 0.849 nan 8.370 nan 0.000 0.451 27 E N 2.086 122.233 120.200 -0.089 0.000 2.267 27 E HA -0.198 4.168 4.350 0.027 0.000 0.197 27 E C 1.717 178.370 176.600 0.089 0.000 0.998 27 E CA 0.694 57.106 56.400 0.021 0.000 0.830 27 E CB -0.518 29.166 29.700 -0.028 0.000 0.751 27 E HN 0.513 nan 8.360 nan 0.000 0.491 28 S N 1.819 117.540 115.700 0.035 0.000 2.402 28 S HA -0.086 4.400 4.470 0.027 0.000 0.233 28 S C 1.714 176.345 174.600 0.052 0.000 1.030 28 S CA 1.441 59.645 58.200 0.007 0.000 1.003 28 S CB -0.611 62.550 63.200 -0.064 0.000 0.813 28 S HN 0.649 nan 8.310 nan 0.000 0.477 29 A N 0.419 123.333 122.820 0.157 0.000 2.798 29 A HA 0.092 4.428 4.320 0.027 0.000 0.282 29 A C 1.671 179.328 177.584 0.121 0.000 1.464 29 A CA 1.190 53.351 52.037 0.208 0.000 0.844 29 A CB -2.346 16.739 19.000 0.141 0.000 1.006 29 A HN 2.376 nan 8.150 nan 0.000 0.577 30 G N -2.169 106.672 108.800 0.069 0.000 2.136 30 G HA2 -0.198 3.778 3.960 0.027 0.000 0.242 30 G HA3 -0.198 3.778 3.960 0.027 0.000 0.242 30 G C 0.018 174.918 174.900 0.000 0.000 0.989 30 G CA 1.312 46.433 45.100 0.036 0.000 0.682 30 G HN 2.081 nan 8.290 nan 0.000 0.522 31 Q N -0.316 119.481 119.800 -0.005 0.000 2.300 31 Q HA 0.430 4.786 4.340 0.027 0.000 0.280 31 Q C 1.575 177.566 176.000 -0.016 0.000 1.033 31 Q CA 1.588 57.384 55.803 -0.011 0.000 0.903 31 Q CB 0.098 28.833 28.738 -0.006 0.000 1.195 31 Q HN 1.731 nan 8.270 nan 0.000 0.386 32 G N 2.512 111.305 108.800 -0.012 0.000 2.179 32 G HA2 -0.294 3.682 3.960 0.027 0.000 0.260 32 G HA3 -0.294 3.682 3.960 0.027 0.000 0.260 32 G C 0.001 174.904 174.900 0.005 0.000 0.977 32 G CA 0.353 45.451 45.100 -0.003 0.000 0.641 32 G HN 1.024 nan 8.290 nan 0.000 0.533 33 S N -1.451 114.249 115.700 -0.001 0.000 2.745 33 S HA 0.817 5.303 4.470 0.027 0.000 0.292 33 S C 0.007 174.613 174.600 0.010 0.000 1.133 33 S CA -0.227 57.982 58.200 0.015 0.000 0.998 33 S CB 2.666 65.873 63.200 0.012 0.000 1.087 33 S HN 0.913 nan 8.310 nan 0.000 0.551 34 c N 0.981 119.610 118.600 0.049 0.000 2.626 34 c HA 0.801 5.387 4.570 0.027 0.000 0.310 34 c C -0.708 173.406 174.090 0.040 0.000 1.191 34 c CA -0.581 55.764 56.329 0.028 0.000 1.517 34 c CB 1.204 43.877 42.510 0.273 0.000 2.102 34 c HN 0.757 nan 8.230 nan 0.000 0.479 35 V N 2.643 122.502 119.914 -0.092 0.000 2.483 35 V HA 0.369 4.506 4.120 0.027 0.000 0.297 35 V C -1.171 174.907 176.094 -0.027 0.000 1.027 35 V CA -0.602 61.705 62.300 0.011 0.000 0.855 35 V CB 1.076 32.884 31.823 -0.025 0.000 0.995 35 V HN 0.781 nan 8.190 nan 0.000 0.424 36 Y N 3.154 123.532 120.300 0.129 0.000 2.316 36 Y HA 0.507 5.074 4.550 0.027 0.000 0.331 36 Y C 0.327 176.273 175.900 0.075 0.000 1.083 36 Y CA -0.526 57.665 58.100 0.152 0.000 1.206 36 Y CB 1.437 40.006 38.460 0.182 0.000 1.195 36 Y HN 0.400 nan 8.280 nan 0.000 0.497 37 V N 5.843 125.861 119.914 0.172 0.000 2.334 37 V HA 0.342 4.478 4.120 0.027 0.000 0.281 37 V C -0.141 176.032 176.094 0.131 0.000 1.016 37 V CA -0.854 61.508 62.300 0.104 0.000 0.832 37 V CB 0.900 32.729 31.823 0.009 0.000 0.999 37 V HN 0.588 nan 8.190 nan 0.000 0.439 38 I N 4.973 125.625 120.570 0.137 0.000 2.337 38 I HA 0.547 4.734 4.170 0.027 0.000 0.285 38 I C 0.016 176.197 176.117 0.106 0.000 1.041 38 I CA 0.405 61.785 61.300 0.133 0.000 1.199 38 I CB 0.912 38.991 38.000 0.131 0.000 1.370 38 I HN 0.709 nan 8.210 nan 0.000 0.470 39 D N 2.762 123.217 120.400 0.092 0.000 4.734 39 D HA 0.006 4.662 4.640 0.027 0.000 0.349 39 D C 0.691 177.013 176.300 0.036 0.000 1.733 39 D CA 0.218 54.265 54.000 0.078 0.000 0.993 39 D CB 0.645 41.521 40.800 0.128 0.000 1.508 39 D HN 0.340 nan 8.370 nan 0.000 0.671 40 T N -0.458 114.103 114.554 0.011 0.000 3.188 40 T HA 0.554 4.921 4.350 0.027 0.000 0.250 40 T C 1.023 175.684 174.700 -0.065 0.000 1.077 40 T CA 1.034 63.099 62.100 -0.059 0.000 0.967 40 T CB -0.189 68.625 68.868 -0.090 0.000 1.006 40 T HN 0.947 nan 8.240 nan 0.000 0.552 41 G N 0.975 109.755 108.800 -0.034 0.000 2.631 41 G HA2 0.054 4.030 3.960 0.027 0.000 0.504 41 G HA3 0.054 4.030 3.960 0.027 0.000 0.504 41 G C -1.135 173.719 174.900 -0.077 0.000 1.306 41 G CA -0.618 44.452 45.100 -0.050 0.000 0.897 41 G HN 0.609 nan 8.290 nan 0.000 0.520 42 I N -0.122 120.391 120.570 -0.095 0.000 2.569 42 I HA 0.334 4.521 4.170 0.027 0.000 0.290 42 I C 0.210 176.278 176.117 -0.082 0.000 1.088 42 I CA -0.623 60.598 61.300 -0.131 0.000 1.047 42 I CB 2.253 40.093 38.000 -0.268 0.000 1.237 42 I HN 0.692 nan 8.210 nan 0.000 0.421 43 E N 5.023 125.224 120.200 0.003 0.000 1.774 43 E HA 0.182 4.548 4.350 0.027 0.000 0.265 43 E C 1.080 177.783 176.600 0.172 0.000 1.207 43 E CA -0.004 56.447 56.400 0.085 0.000 1.054 43 E CB 0.682 30.465 29.700 0.137 0.000 1.074 43 E HN 0.799 nan 8.360 nan 0.000 0.433 44 A N 2.993 125.836 122.820 0.038 0.000 1.978 44 A HA -0.215 4.121 4.320 0.027 0.000 0.220 44 A C 2.126 179.825 177.584 0.192 0.000 1.170 44 A CA 1.766 53.819 52.037 0.026 0.000 0.636 44 A CB -0.424 18.552 19.000 -0.039 0.000 0.810 44 A HN 0.652 nan 8.150 nan 0.000 0.448 45 S N -1.105 114.687 115.700 0.152 0.000 2.555 45 S HA -0.084 4.402 4.470 0.027 0.000 0.230 45 S C 0.652 175.349 174.600 0.162 0.000 0.978 45 S CA 0.271 58.546 58.200 0.126 0.000 0.934 45 S CB -0.839 62.398 63.200 0.061 0.000 0.766 45 S HN 0.693 nan 8.310 nan 0.000 0.533 46 H N 3.209 122.384 119.070 0.176 0.000 3.107 46 H HA 0.140 4.711 4.556 0.026 0.000 0.301 46 H C -1.562 173.748 175.328 -0.030 0.000 0.981 46 H CA -1.203 54.874 56.048 0.047 0.000 1.443 46 H CB 0.713 30.443 29.762 -0.053 0.000 1.479 46 H HN 0.053 nan 8.280 nan 0.000 0.564 47 P HA -0.249 nan 4.420 nan 0.000 0.218 47 P C 1.077 178.417 177.300 0.067 0.000 1.152 47 P CA 1.309 64.457 63.100 0.081 0.000 0.857 47 P CB 0.269 31.987 31.700 0.028 0.000 0.787 48 E N -1.962 118.279 120.200 0.068 0.000 2.333 48 E HA -0.125 4.241 4.350 0.027 0.000 0.198 48 E C 1.350 177.747 176.600 -0.338 0.000 1.007 48 E CA 0.932 57.190 56.400 -0.237 0.000 0.845 48 E CB -0.408 28.992 29.700 -0.499 0.000 0.766 48 E HN 0.387 nan 8.360 nan 0.000 0.507 49 F N 0.355 120.313 119.950 0.013 0.000 2.746 49 F HA 0.131 4.675 4.527 0.029 0.000 0.297 49 F C 0.794 176.577 175.800 -0.029 0.000 1.113 49 F CA -0.010 57.968 58.000 -0.036 0.000 1.367 49 F CB 0.067 39.041 39.000 -0.042 0.000 1.111 49 F HN -0.106 nan 8.300 nan 0.000 0.590 50 E N -0.204 120.077 120.200 0.135 0.000 2.539 50 E HA -0.269 4.097 4.350 0.027 0.000 0.253 50 E C 1.488 178.127 176.600 0.066 0.000 1.145 50 E CA 0.310 56.753 56.400 0.073 0.000 0.738 50 E CB -1.760 27.963 29.700 0.038 0.000 1.308 50 E HN 0.627 nan 8.360 nan 0.000 0.409 51 G N -0.236 108.614 108.800 0.084 0.000 2.199 51 G HA2 -0.402 3.574 3.960 0.027 0.000 0.254 51 G HA3 -0.402 3.574 3.960 0.027 0.000 0.254 51 G C 0.745 175.650 174.900 0.009 0.000 0.982 51 G CA 0.507 45.633 45.100 0.043 0.000 0.632 51 G HN 0.362 nan 8.290 nan 0.000 0.529 52 R N 0.469 120.973 120.500 0.006 0.000 2.317 52 R HA 0.558 4.914 4.340 0.027 0.000 0.208 52 R C 1.182 177.371 176.300 -0.185 0.000 0.914 52 R CA 0.700 56.755 56.100 -0.075 0.000 1.060 52 R CB 0.404 30.666 30.300 -0.063 0.000 1.015 52 R HN 0.554 nan 8.270 nan 0.000 0.498 53 A N 0.888 123.609 122.820 -0.166 0.000 2.325 53 A HA 0.490 4.827 4.320 0.027 0.000 0.333 53 A C -0.838 176.629 177.584 -0.195 0.000 1.155 53 A CA -0.380 51.460 52.037 -0.328 0.000 0.814 53 A CB 1.400 20.000 19.000 -0.666 0.000 1.206 53 A HN 0.123 nan 8.150 nan 0.000 0.482 54 Q N 1.181 120.875 119.800 -0.176 0.000 2.340 54 Q HA 0.428 4.784 4.340 0.027 0.000 0.276 54 Q C -1.466 174.527 176.000 -0.011 0.000 1.048 54 Q CA -0.825 54.958 55.803 -0.033 0.000 0.832 54 Q CB 1.781 30.579 28.738 0.100 0.000 1.373 54 Q HN 0.745 nan 8.270 nan 0.000 0.409 55 M N 3.166 122.759 119.600 -0.012 0.000 2.185 55 M HA 0.136 4.632 4.480 0.027 0.000 0.357 55 M C 0.673 176.986 176.300 0.022 0.000 1.260 55 M CA 0.201 55.496 55.300 -0.007 0.000 1.124 55 M CB 1.013 33.590 32.600 -0.038 0.000 1.600 55 M HN 0.687 nan 8.290 nan 0.000 0.467 56 V N 0.272 120.207 119.914 0.035 0.000 3.604 56 V HA 0.439 4.575 4.120 0.027 0.000 0.277 56 V C 0.099 176.137 176.094 -0.093 0.000 1.399 56 V CA 0.181 62.511 62.300 0.050 0.000 1.034 56 V CB 0.319 32.238 31.823 0.161 0.000 0.824 56 V HN 0.791 nan 8.190 nan 0.000 0.439 57 K N 0.108 120.364 120.400 -0.241 0.000 2.569 57 K HA 0.664 5.000 4.320 0.027 0.000 0.259 57 K C -1.103 175.243 176.600 -0.423 0.000 0.932 57 K CA 0.412 56.376 56.287 -0.538 0.000 0.833 57 K CB 2.050 33.833 32.500 -1.196 0.000 1.340 57 K HN 0.256 nan 8.250 nan 0.000 0.429 58 T N 2.598 116.859 114.554 -0.488 0.000 2.900 58 T HA 0.492 4.859 4.350 0.027 0.000 0.303 58 T C -0.831 173.498 174.700 -0.619 0.000 1.142 58 T CA -0.296 61.586 62.100 -0.364 0.000 1.007 58 T CB 0.505 69.271 68.868 -0.170 0.000 1.156 58 T HN 0.469 nan 8.240 nan 0.000 0.490 59 Y N 1.703 121.839 120.300 -0.274 0.000 2.507 59 Y HA 0.431 4.997 4.550 0.027 0.000 0.254 59 Y C -0.280 175.095 175.900 -0.875 0.000 1.171 59 Y CA -0.504 57.269 58.100 -0.545 0.000 1.238 59 Y CB 0.267 38.352 38.460 -0.624 0.000 1.148 59 Y HN 0.511 nan 8.280 nan 0.000 0.525 60 Y N -3.353 116.709 120.300 -0.396 0.000 2.693 60 Y HA 0.229 4.796 4.550 0.028 0.000 0.331 60 Y C 0.745 176.063 175.900 -0.970 0.000 1.092 60 Y CA -1.956 55.502 58.100 -1.070 0.000 1.131 60 Y CB 0.261 38.194 38.460 -0.878 0.000 1.318 60 Y HN -0.074 nan 8.280 nan 0.000 0.510 61 Y N -0.822 119.572 120.300 0.156 0.000 2.315 61 Y HA -0.073 4.493 4.550 0.027 0.000 0.288 61 Y C 1.262 177.189 175.900 0.045 0.000 1.154 61 Y CA 0.921 59.062 58.100 0.069 0.000 1.229 61 Y CB -0.047 38.452 38.460 0.065 0.000 0.980 61 Y HN 0.309 nan 8.280 nan 0.000 0.540 62 S N -0.715 114.977 115.700 -0.013 0.000 2.599 62 S HA 0.339 4.825 4.470 0.027 0.000 0.287 62 S C 0.695 175.264 174.600 -0.052 0.000 1.105 62 S CA -0.323 57.871 58.200 -0.009 0.000 0.899 62 S CB 1.408 64.619 63.200 0.018 0.000 1.100 62 S HN 0.185 nan 8.310 nan 0.000 0.482 63 S N 0.980 116.651 115.700 -0.049 0.000 2.548 63 S HA 0.118 4.604 4.470 0.027 0.000 0.215 63 S C 0.776 175.344 174.600 -0.052 0.000 0.976 63 S CA -0.180 57.984 58.200 -0.060 0.000 0.908 63 S CB -0.424 62.734 63.200 -0.069 0.000 0.781 63 S HN 0.893 nan 8.310 nan 0.000 0.519 64 R N 1.012 121.486 120.500 -0.043 0.000 2.694 64 R HA 0.370 4.726 4.340 0.027 0.000 0.268 64 R C -0.564 175.697 176.300 -0.066 0.000 1.061 64 R CA -0.315 55.759 56.100 -0.044 0.000 1.133 64 R CB -0.903 29.380 30.300 -0.029 0.000 1.020 64 R HN 0.362 nan 8.270 nan 0.000 0.475 65 D N 0.313 120.667 120.400 -0.077 0.000 2.336 65 D HA 0.260 4.916 4.640 0.027 0.000 0.249 65 D C 1.074 177.302 176.300 -0.119 0.000 1.213 65 D CA 0.183 54.116 54.000 -0.112 0.000 0.870 65 D CB 0.769 41.490 40.800 -0.132 0.000 1.076 65 D HN 0.754 nan 8.370 nan 0.000 0.483 66 G N 3.649 112.381 108.800 -0.114 0.000 3.088 66 G HA2 -0.127 3.849 3.960 0.027 0.000 0.217 66 G HA3 -0.127 3.849 3.960 0.027 0.000 0.217 66 G C 1.063 175.903 174.900 -0.100 0.000 1.159 66 G CA -0.240 44.808 45.100 -0.088 0.000 0.760 66 G HN 0.516 nan 8.290 nan 0.000 0.550 67 N N -0.084 118.520 118.700 -0.160 0.000 2.684 67 N HA 0.170 4.926 4.740 0.027 0.000 0.220 67 N C 1.714 176.987 175.510 -0.394 0.000 1.037 67 N CA 1.590 54.546 53.050 -0.157 0.000 0.975 67 N CB 0.572 38.986 38.487 -0.121 0.000 1.426 67 N HN 0.282 nan 8.380 nan 0.000 0.450 68 G N -0.066 108.345 108.800 -0.648 0.000 2.391 68 G HA2 -0.259 3.717 3.960 0.027 0.000 0.204 68 G HA3 -0.259 3.717 3.960 0.027 0.000 0.204 68 G C 0.915 175.146 174.900 -1.115 0.000 1.012 68 G CA 0.627 44.828 45.100 -1.499 0.000 0.651 68 G HN 0.579 nan 8.290 nan 0.000 0.494 69 H N 0.791 119.474 119.070 -0.646 0.000 2.289 69 H HA -0.001 4.571 4.556 0.028 0.000 0.294 69 H C 2.688 177.952 175.328 -0.107 0.000 1.095 69 H CA 3.420 59.345 56.048 -0.206 0.000 1.256 69 H CB -0.447 29.271 29.762 -0.074 0.000 1.359 69 H HN 0.482 nan 8.280 nan 0.000 0.487 70 G N -1.774 107.025 108.800 -0.001 0.000 2.448 70 G HA2 -0.196 3.780 3.960 0.027 0.000 0.218 70 G HA3 -0.196 3.780 3.960 0.027 0.000 0.218 70 G C 1.683 176.546 174.900 -0.062 0.000 1.135 70 G CA 1.003 46.102 45.100 -0.002 0.000 0.784 70 G HN 0.442 nan 8.290 nan 0.000 0.543 71 T N -0.396 114.093 114.554 -0.109 0.000 2.867 71 T HA -0.086 4.280 4.350 0.027 0.000 0.268 71 T C 1.981 176.709 174.700 0.046 0.000 1.057 71 T CA 1.030 63.116 62.100 -0.022 0.000 1.136 71 T CB -0.303 68.536 68.868 -0.048 0.000 0.874 71 T HN 0.391 nan 8.240 nan 0.000 0.466 72 H N 0.247 119.257 119.070 -0.100 0.000 2.299 72 H HA -0.070 4.501 4.556 0.025 0.000 0.302 72 H C 2.388 177.662 175.328 -0.090 0.000 1.078 72 H CA 1.539 57.565 56.048 -0.037 0.000 1.323 72 H CB -0.424 29.378 29.762 0.066 0.000 1.381 72 H HN 0.333 nan 8.280 nan 0.000 0.498 73 C N 1.059 120.361 119.300 0.002 0.000 2.398 73 C HA -0.158 4.318 4.460 0.027 0.000 0.276 73 C C 3.227 178.182 174.990 -0.057 0.000 1.222 73 C CA 1.151 60.142 59.018 -0.044 0.000 1.746 73 C CB -1.312 26.401 27.740 -0.044 0.000 2.039 73 C HN 0.698 nan 8.230 nan 0.000 0.470 74 A N 0.573 123.374 122.820 -0.032 0.000 1.933 74 A HA 0.038 4.374 4.320 0.027 0.000 0.218 74 A C 2.385 180.029 177.584 0.100 0.000 1.175 74 A CA 2.132 54.147 52.037 -0.037 0.000 0.628 74 A CB -1.113 17.787 19.000 -0.167 0.000 0.814 74 A HN 0.588 nan 8.150 nan 0.000 0.444 75 G N -1.564 107.311 108.800 0.126 0.000 2.421 75 G HA2 -0.052 3.925 3.960 0.027 0.000 0.217 75 G HA3 -0.052 3.925 3.960 0.027 0.000 0.217 75 G C 1.488 176.326 174.900 -0.104 0.000 1.143 75 G CA 1.448 46.571 45.100 0.037 0.000 0.784 75 G HN 0.425 nan 8.290 nan 0.000 0.541 76 T N 0.838 115.270 114.554 -0.203 0.000 2.867 76 T HA -0.055 4.311 4.350 0.027 0.000 0.268 76 T C 2.531 177.063 174.700 -0.280 0.000 1.057 76 T CA 1.018 62.931 62.100 -0.311 0.000 1.136 76 T CB -0.022 68.597 68.868 -0.415 0.000 0.874 76 T HN 0.081 nan 8.240 nan 0.000 0.466 77 V N 0.560 120.374 119.914 -0.167 0.000 2.283 77 V HA 0.116 4.252 4.120 0.027 0.000 0.243 77 V C 2.329 178.358 176.094 -0.109 0.000 1.039 77 V CA 1.912 64.135 62.300 -0.129 0.000 1.016 77 V CB -0.522 31.250 31.823 -0.084 0.000 0.650 77 V HN 0.579 nan 8.190 nan 0.000 0.449 78 G N -0.616 108.149 108.800 -0.059 0.000 4.213 78 G HA2 0.161 4.137 3.960 0.027 0.000 0.274 78 G HA3 0.161 4.137 3.960 0.027 0.000 0.274 78 G C 0.342 175.258 174.900 0.028 0.000 1.033 78 G CA 0.635 45.715 45.100 -0.033 0.000 0.822 78 G HN 0.519 nan 8.290 nan 0.000 0.432 79 S N 0.421 116.140 115.700 0.031 0.000 2.584 79 S HA 0.204 4.690 4.470 0.027 0.000 0.270 79 S C 1.851 176.379 174.600 -0.119 0.000 1.346 79 S CA 0.241 58.402 58.200 -0.065 0.000 1.018 79 S CB 1.322 64.389 63.200 -0.221 0.000 0.899 79 S HN 0.584 nan 8.310 nan 0.000 0.542 80 R N 1.188 121.606 120.500 -0.136 0.000 2.083 80 R HA -0.097 4.260 4.340 0.027 0.000 0.237 80 R C 1.648 177.820 176.300 -0.214 0.000 1.137 80 R CA 1.880 57.897 56.100 -0.138 0.000 0.951 80 R CB -1.728 28.510 30.300 -0.103 0.000 0.851 80 R HN 0.672 nan 8.270 nan 0.000 0.434 81 T N -0.249 114.093 114.554 -0.353 0.000 2.894 81 T HA 0.016 4.382 4.350 0.027 0.000 0.258 81 T C 0.790 175.056 174.700 -0.723 0.000 1.043 81 T CA 1.009 62.730 62.100 -0.631 0.000 1.141 81 T CB -0.065 68.160 68.868 -1.072 0.000 0.873 81 T HN 0.330 nan 8.240 nan 0.000 0.449 82 Y N 0.941 121.117 120.300 -0.207 0.000 2.467 82 Y HA 0.520 5.083 4.550 0.021 0.000 0.250 82 Y C 1.396 177.116 175.900 -0.301 0.000 1.155 82 Y CA -1.193 56.756 58.100 -0.252 0.000 1.249 82 Y CB 0.220 38.510 38.460 -0.285 0.000 1.146 82 Y HN 0.136 nan 8.280 nan 0.000 0.524 83 G N -0.348 108.343 108.800 -0.182 0.000 2.412 83 G HA2 0.409 4.385 3.960 0.027 0.000 0.318 83 G HA3 0.409 4.385 3.960 0.027 0.000 0.318 83 G C 0.589 175.321 174.900 -0.280 0.000 1.146 83 G CA -0.374 44.598 45.100 -0.213 0.000 0.882 83 G HN 0.007 nan 8.290 nan 0.000 0.501 84 V N 1.523 121.261 119.914 -0.293 0.000 2.323 84 V HA 0.055 4.191 4.120 0.027 0.000 0.244 84 V C 2.016 178.016 176.094 -0.156 0.000 1.041 84 V CA 1.964 64.102 62.300 -0.270 0.000 1.025 84 V CB -0.489 31.200 31.823 -0.222 0.000 0.656 84 V HN 0.807 nan 8.190 nan 0.000 0.451 85 A N -0.013 122.744 122.820 -0.105 0.000 2.880 85 A HA 0.350 4.686 4.320 0.027 0.000 0.328 85 A C 1.010 178.551 177.584 -0.072 0.000 1.440 85 A CA -0.410 51.605 52.037 -0.036 0.000 1.068 85 A CB -0.112 18.898 19.000 0.016 0.000 1.163 85 A HN 0.438 nan 8.150 nan 0.000 0.510 86 K N 0.311 120.635 120.400 -0.127 0.000 2.515 86 K HA -0.053 4.283 4.320 0.027 0.000 0.196 86 K C 0.641 177.212 176.600 -0.049 0.000 1.038 86 K CA 0.928 57.149 56.287 -0.110 0.000 0.967 86 K CB 0.157 32.560 32.500 -0.161 0.000 0.780 86 K HN 0.355 nan 8.250 nan 0.000 0.483 87 K N -0.092 120.291 120.400 -0.027 0.000 2.447 87 K HA 0.096 4.432 4.320 0.027 0.000 0.205 87 K C 0.012 176.592 176.600 -0.034 0.000 1.059 87 K CA 0.023 56.300 56.287 -0.017 0.000 1.065 87 K CB 1.173 33.677 32.500 0.006 0.000 0.885 87 K HN -0.094 nan 8.250 nan 0.000 0.545 88 T N 0.843 115.368 114.554 -0.048 0.000 2.813 88 T HA 0.113 4.479 4.350 0.027 0.000 0.297 88 T C -0.299 174.310 174.700 -0.152 0.000 1.036 88 T CA -0.193 61.859 62.100 -0.080 0.000 1.044 88 T CB 0.489 69.314 68.868 -0.072 0.000 0.993 88 T HN -0.006 nan 8.240 nan 0.000 0.535 89 Q N 2.265 121.925 119.800 -0.233 0.000 2.243 89 Q HA 0.439 4.795 4.340 0.027 0.000 0.252 89 Q C -0.720 174.838 176.000 -0.736 0.000 0.909 89 Q CA -0.269 55.261 55.803 -0.454 0.000 0.922 89 Q CB 1.576 30.028 28.738 -0.476 0.000 1.215 89 Q HN 0.546 nan 8.270 nan 0.000 0.427 90 L N 3.174 123.905 121.223 -0.819 0.000 2.313 90 L HA 0.506 4.862 4.340 0.027 0.000 0.283 90 L C -0.887 175.440 176.870 -0.905 0.000 1.013 90 L CA -0.532 53.870 54.840 -0.730 0.000 0.816 90 L CB 0.778 42.536 42.059 -0.502 0.000 1.236 90 L HN 0.403 nan 8.230 nan 0.000 0.419 91 F N 0.901 120.643 119.950 -0.346 0.000 2.493 91 F HA 0.620 5.164 4.527 0.028 0.000 0.329 91 F C 0.731 176.429 175.800 -0.170 0.000 1.126 91 F CA -0.995 56.795 58.000 -0.350 0.000 0.937 91 F CB 1.939 40.501 39.000 -0.730 0.000 1.146 91 F HN 0.364 nan 8.300 nan 0.000 0.442 92 G N 1.861 110.701 108.800 0.066 0.000 2.356 92 G HA2 0.582 4.558 3.960 0.027 0.000 0.322 92 G HA3 0.582 4.558 3.960 0.027 0.000 0.322 92 G C -1.554 173.395 174.900 0.082 0.000 1.125 92 G CA -0.661 44.461 45.100 0.036 0.000 0.885 92 G HN 0.463 nan 8.290 nan 0.000 0.467 93 V N 2.422 122.397 119.914 0.103 0.000 2.409 93 V HA 0.352 4.489 4.120 0.027 0.000 0.290 93 V C 0.060 176.197 176.094 0.072 0.000 1.017 93 V CA -0.986 61.355 62.300 0.069 0.000 0.841 93 V CB 1.601 33.524 31.823 0.167 0.000 1.003 93 V HN 0.791 nan 8.190 nan 0.000 0.426 94 K N 3.999 124.424 120.400 0.042 0.000 2.244 94 K HA 0.357 4.694 4.320 0.027 0.000 0.263 94 K C 0.670 177.452 176.600 0.303 0.000 1.103 94 K CA -0.293 56.059 56.287 0.107 0.000 0.966 94 K CB 1.091 33.622 32.500 0.053 0.000 1.429 94 K HN 0.653 nan 8.250 nan 0.000 0.434 95 V N 2.167 122.248 119.914 0.279 0.000 3.650 95 V HA 0.262 4.398 4.120 0.027 0.000 0.271 95 V C 0.247 176.536 176.094 0.325 0.000 1.281 95 V CA -0.084 62.408 62.300 0.321 0.000 1.120 95 V CB -0.455 31.447 31.823 0.132 0.000 0.856 95 V HN 0.444 nan 8.190 nan 0.000 0.443 96 L N 2.136 123.437 121.223 0.130 0.000 2.346 96 L HA 0.596 4.952 4.340 0.027 0.000 0.274 96 L C -0.166 176.456 176.870 -0.413 0.000 1.007 96 L CA -0.877 53.920 54.840 -0.071 0.000 0.818 96 L CB 1.751 43.758 42.059 -0.086 0.000 1.284 96 L HN 0.267 nan 8.230 nan 0.000 0.424 97 D N -0.385 119.643 120.400 -0.621 0.000 2.398 97 D HA 0.008 4.665 4.640 0.027 0.000 0.264 97 D C 0.250 176.325 176.300 -0.375 0.000 1.263 97 D CA -0.411 53.106 54.000 -0.805 0.000 1.037 97 D CB 0.570 40.997 40.800 -0.623 0.000 1.101 97 D HN 0.365 nan 8.370 nan 0.000 0.551 98 D N -1.542 118.693 120.400 -0.274 0.000 2.378 98 D HA -0.046 4.610 4.640 0.027 0.000 0.227 98 D C 0.475 176.711 176.300 -0.106 0.000 1.012 98 D CA 0.495 54.400 54.000 -0.158 0.000 0.905 98 D CB -0.504 40.232 40.800 -0.107 0.000 0.895 98 D HN 0.422 nan 8.370 nan 0.000 0.532 99 N N -0.561 118.072 118.700 -0.112 0.000 2.280 99 N HA 0.155 4.911 4.740 0.027 0.000 0.192 99 N C 1.038 176.491 175.510 -0.094 0.000 1.109 99 N CA 0.287 53.291 53.050 -0.076 0.000 0.855 99 N CB 0.843 39.296 38.487 -0.057 0.000 0.974 99 N HN 0.074 nan 8.380 nan 0.000 0.482 100 G N 0.024 108.744 108.800 -0.133 0.000 2.143 100 G HA2 -0.258 3.718 3.960 0.027 0.000 0.248 100 G HA3 -0.258 3.718 3.960 0.027 0.000 0.248 100 G C -0.082 174.734 174.900 -0.138 0.000 0.991 100 G CA 0.072 45.078 45.100 -0.157 0.000 0.689 100 G HN 0.295 nan 8.290 nan 0.000 0.522 101 S N -0.684 114.944 115.700 -0.120 0.000 2.593 101 S HA 0.869 5.355 4.470 0.027 0.000 0.297 101 S C 0.383 174.957 174.600 -0.044 0.000 1.112 101 S CA 0.134 58.285 58.200 -0.081 0.000 1.043 101 S CB 1.994 65.157 63.200 -0.061 0.000 1.054 101 S HN 1.611 nan 8.310 nan 0.000 0.516 102 G N 1.296 110.093 108.800 -0.005 0.000 2.759 102 G HA2 0.510 4.486 3.960 0.027 0.000 0.297 102 G HA3 0.510 4.486 3.960 0.027 0.000 0.297 102 G C -1.906 172.997 174.900 0.006 0.000 1.434 102 G CA -0.856 44.290 45.100 0.077 0.000 0.980 102 G HN 0.547 nan 8.290 nan 0.000 0.531 103 Q N 0.551 120.363 119.800 0.019 0.000 2.373 103 Q HA 0.266 4.622 4.340 0.027 0.000 0.255 103 Q C 0.503 176.527 176.000 0.041 0.000 0.980 103 Q CA -0.629 55.160 55.803 -0.023 0.000 0.882 103 Q CB 1.118 29.851 28.738 -0.007 0.000 1.249 103 Q HN 0.556 nan 8.270 nan 0.000 0.438 104 Y N 0.620 120.894 120.300 -0.043 0.000 2.193 104 Y HA -0.274 4.292 4.550 0.027 0.000 0.285 104 Y C 2.451 178.298 175.900 -0.087 0.000 1.166 104 Y CA 1.558 59.622 58.100 -0.059 0.000 1.181 104 Y CB -0.526 37.902 38.460 -0.053 0.000 0.976 104 Y HN 0.724 nan 8.280 nan 0.000 0.520 105 S N -1.130 114.614 115.700 0.073 0.000 2.382 105 S HA -0.156 4.331 4.470 0.027 0.000 0.228 105 S C 2.084 176.601 174.600 -0.138 0.000 1.027 105 S CA 1.772 59.953 58.200 -0.031 0.000 0.991 105 S CB -0.289 62.890 63.200 -0.035 0.000 0.823 105 S HN 0.542 nan 8.310 nan 0.000 0.469 106 T N 2.205 116.648 114.554 -0.186 0.000 2.812 106 T HA 0.096 4.462 4.350 0.027 0.000 0.264 106 T C 1.708 176.183 174.700 -0.374 0.000 1.042 106 T CA 1.214 63.057 62.100 -0.429 0.000 1.140 106 T CB -0.286 68.366 68.868 -0.359 0.000 0.870 106 T HN 0.371 nan 8.240 nan 0.000 0.445 107 I N 0.578 121.073 120.570 -0.125 0.000 2.208 107 I HA -0.156 4.030 4.170 0.027 0.000 0.245 107 I C 2.198 178.275 176.117 -0.067 0.000 1.097 107 I CA 1.350 62.624 61.300 -0.042 0.000 1.363 107 I CB -0.383 37.666 38.000 0.082 0.000 1.051 107 I HN 0.218 nan 8.210 nan 0.000 0.413 108 I N 0.671 121.190 120.570 -0.086 0.000 2.202 108 I HA -0.273 3.913 4.170 0.027 0.000 0.242 108 I C 2.815 178.887 176.117 -0.074 0.000 1.091 108 I CA 1.379 62.629 61.300 -0.084 0.000 1.368 108 I CB -0.463 37.482 38.000 -0.093 0.000 1.058 108 I HN 0.161 nan 8.210 nan 0.000 0.410 109 A N 0.886 123.627 122.820 -0.132 0.000 1.917 109 A HA -0.199 4.137 4.320 0.027 0.000 0.219 109 A C 2.443 180.058 177.584 0.052 0.000 1.182 109 A CA 2.106 54.090 52.037 -0.087 0.000 0.633 109 A CB -1.608 17.244 19.000 -0.245 0.000 0.819 109 A HN 0.485 nan 8.150 nan 0.000 0.448 110 G N -0.749 108.034 108.800 -0.028 0.000 2.440 110 G HA2 -0.272 3.705 3.960 0.027 0.000 0.218 110 G HA3 -0.272 3.705 3.960 0.027 0.000 0.218 110 G C 1.645 176.647 174.900 0.170 0.000 1.154 110 G CA 1.301 46.510 45.100 0.182 0.000 0.767 110 G HN 0.492 nan 8.290 nan 0.000 0.552 111 M N 0.311 119.951 119.600 0.067 0.000 2.175 111 M HA -0.012 4.484 4.480 0.027 0.000 0.264 111 M C 1.939 178.246 176.300 0.011 0.000 1.063 111 M CA 1.167 56.483 55.300 0.027 0.000 1.119 111 M CB -0.201 32.392 32.600 -0.011 0.000 1.377 111 M HN 0.077 nan 8.290 nan 0.000 0.415 112 D N -0.054 120.365 120.400 0.032 0.000 2.183 112 D HA -0.104 4.552 4.640 0.027 0.000 0.203 112 D C 1.669 177.981 176.300 0.020 0.000 0.969 112 D CA 0.933 54.939 54.000 0.009 0.000 0.842 112 D CB -0.212 40.597 40.800 0.015 0.000 0.957 112 D HN 0.260 nan 8.370 nan 0.000 0.484 113 F N 1.819 121.757 119.950 -0.020 0.000 2.065 113 F HA -0.269 4.274 4.527 0.027 0.000 0.298 113 F C 2.155 177.885 175.800 -0.116 0.000 1.112 113 F CA 1.300 59.286 58.000 -0.024 0.000 1.212 113 F CB -0.311 38.721 39.000 0.052 0.000 0.975 113 F HN -0.222 nan 8.300 nan 0.000 0.476 114 V N 0.598 120.437 119.914 -0.126 0.000 2.407 114 V HA -0.288 3.848 4.120 0.027 0.000 0.248 114 V C 2.711 178.510 176.094 -0.492 0.000 1.055 114 V CA 1.682 63.669 62.300 -0.521 0.000 1.049 114 V CB -1.637 29.846 31.823 -0.567 0.000 0.662 114 V HN 0.525 nan 8.190 nan 0.000 0.455 115 A N -0.996 121.651 122.820 -0.289 0.000 1.969 115 A HA -0.172 4.164 4.320 0.027 0.000 0.218 115 A C 2.509 179.966 177.584 -0.211 0.000 1.169 115 A CA 2.048 53.959 52.037 -0.210 0.000 0.635 115 A CB -0.441 18.483 19.000 -0.128 0.000 0.810 115 A HN 0.469 nan 8.150 nan 0.000 0.445 116 S N -0.768 114.775 115.700 -0.262 0.000 2.404 116 S HA -0.104 4.382 4.470 0.027 0.000 0.223 116 S C 1.766 176.164 174.600 -0.337 0.000 1.040 116 S CA 1.208 59.253 58.200 -0.259 0.000 0.957 116 S CB -0.322 62.734 63.200 -0.240 0.000 0.826 116 S HN 0.614 nan 8.310 nan 0.000 0.491 117 D N 1.446 121.508 120.400 -0.563 0.000 2.218 117 D HA -0.160 4.496 4.640 0.027 0.000 0.204 117 D C 1.957 178.110 176.300 -0.245 0.000 0.976 117 D CA 1.404 55.074 54.000 -0.550 0.000 0.853 117 D CB -0.147 40.058 40.800 -0.992 0.000 0.939 117 D HN 0.654 nan 8.370 nan 0.000 0.481 118 K N -0.135 120.148 120.400 -0.195 0.000 2.281 118 K HA -0.158 4.178 4.320 0.027 0.000 0.203 118 K C 1.338 177.906 176.600 -0.053 0.000 1.046 118 K CA 1.588 57.861 56.287 -0.023 0.000 0.938 118 K CB -0.419 32.065 32.500 -0.026 0.000 0.737 118 K HN 0.168 nan 8.250 nan 0.000 0.458 119 N N 0.570 119.209 118.700 -0.102 0.000 2.512 119 N HA -0.029 4.727 4.740 0.027 0.000 0.183 119 N C 0.651 176.113 175.510 -0.081 0.000 1.073 119 N CA 0.536 53.538 53.050 -0.080 0.000 0.911 119 N CB 0.070 38.506 38.487 -0.085 0.000 0.964 119 N HN 0.281 nan 8.380 nan 0.000 0.447 120 N N 0.216 118.850 118.700 -0.109 0.000 2.280 120 N HA 0.079 4.835 4.740 0.027 0.000 0.192 120 N C -0.358 175.088 175.510 -0.107 0.000 1.109 120 N CA 0.303 53.291 53.050 -0.103 0.000 0.855 120 N CB 0.520 38.933 38.487 -0.124 0.000 0.974 120 N HN 0.113 nan 8.380 nan 0.000 0.482 121 R N 0.575 121.013 120.500 -0.104 0.000 2.787 121 R HA 0.317 4.673 4.340 0.027 0.000 0.271 121 R C -0.472 175.827 176.300 -0.003 0.000 0.993 121 R CA -0.683 55.357 56.100 -0.100 0.000 0.993 121 R CB 0.396 30.569 30.300 -0.212 0.000 1.155 121 R HN -0.073 nan 8.270 nan 0.000 0.486 122 N N 0.101 118.826 118.700 0.042 0.000 2.469 122 N HA 0.206 4.962 4.740 0.027 0.000 0.239 122 N C -1.154 174.403 175.510 0.080 0.000 1.053 122 N CA 0.002 53.084 53.050 0.053 0.000 0.937 122 N CB 0.397 38.909 38.487 0.042 0.000 1.163 122 N HN 0.405 nan 8.380 nan 0.000 0.509 123 c N 4.585 123.225 118.600 0.067 0.000 3.498 123 c HA 0.252 4.839 4.570 0.027 0.000 0.218 123 c C -1.078 173.038 174.090 0.043 0.000 1.284 123 c CA -0.993 55.380 56.329 0.074 0.000 1.343 123 c CB 0.622 43.200 42.510 0.115 0.000 1.825 123 c HN 0.634 nan 8.230 nan 0.000 0.518 124 P HA -0.151 nan 4.420 nan 0.000 0.218 124 P C 1.285 178.588 177.300 0.005 0.000 1.148 124 P CA 1.558 64.665 63.100 0.011 0.000 0.822 124 P CB 0.311 32.014 31.700 0.005 0.000 0.784 125 K N -0.818 119.585 120.400 0.006 0.000 2.356 125 K HA 0.303 4.640 4.320 0.027 0.000 0.195 125 K C 1.378 177.979 176.600 0.002 0.000 1.037 125 K CA 0.728 57.011 56.287 -0.007 0.000 1.014 125 K CB 0.284 32.774 32.500 -0.017 0.000 0.815 125 K HN 0.300 nan 8.250 nan 0.000 0.507 126 G N -0.101 108.713 108.800 0.024 0.000 2.351 126 G HA2 0.054 4.030 3.960 0.027 0.000 0.353 126 G HA3 0.054 4.030 3.960 0.027 0.000 0.353 126 G C -1.717 173.225 174.900 0.071 0.000 1.358 126 G CA -0.913 44.208 45.100 0.036 0.000 0.995 126 G HN -0.129 nan 8.290 nan 0.000 0.611 127 V N -0.406 119.560 119.914 0.086 0.000 2.709 127 V HA 0.784 4.920 4.120 0.027 0.000 0.308 127 V C 0.040 176.215 176.094 0.135 0.000 1.062 127 V CA -0.735 61.652 62.300 0.146 0.000 0.901 127 V CB 1.667 33.599 31.823 0.182 0.000 1.003 127 V HN 1.005 nan 8.190 nan 0.000 0.425 128 V N 2.264 122.284 119.914 0.176 0.000 2.864 128 V HA 0.966 5.102 4.120 0.027 0.000 0.314 128 V C -0.015 176.204 176.094 0.209 0.000 1.073 128 V CA -0.628 61.759 62.300 0.145 0.000 0.956 128 V CB 2.081 33.968 31.823 0.106 0.000 1.023 128 V HN 1.076 nan 8.190 nan 0.000 0.435 129 A N 1.489 124.397 122.820 0.148 0.000 2.374 129 A HA 0.763 5.100 4.320 0.027 0.000 0.305 129 A C -0.541 177.109 177.584 0.109 0.000 1.053 129 A CA -0.457 51.675 52.037 0.159 0.000 0.726 129 A CB 1.872 20.934 19.000 0.102 0.000 1.229 129 A HN 0.661 nan 8.150 nan 0.000 0.431 130 S N 1.816 117.583 115.700 0.112 0.000 2.420 130 S HA 0.586 5.072 4.470 0.027 0.000 0.313 130 S C -0.760 173.896 174.600 0.092 0.000 1.079 130 S CA -0.336 57.916 58.200 0.086 0.000 1.104 130 S CB -0.320 62.920 63.200 0.067 0.000 0.969 130 S HN 0.530 nan 8.310 nan 0.000 0.471 131 L N 4.577 125.848 121.223 0.081 0.000 2.356 131 L HA 0.391 4.747 4.340 0.027 0.000 0.264 131 L C -0.024 176.897 176.870 0.085 0.000 1.029 131 L CA -0.315 54.574 54.840 0.081 0.000 0.897 131 L CB 1.433 43.529 42.059 0.063 0.000 1.256 131 L HN 0.492 nan 8.230 nan 0.000 0.444 132 S N 4.977 120.743 115.700 0.110 0.000 3.315 132 S HA 0.597 5.084 4.470 0.027 0.000 0.195 132 S C -0.356 174.308 174.600 0.106 0.000 1.394 132 S CA -0.527 57.754 58.200 0.136 0.000 0.983 132 S CB -0.328 62.999 63.200 0.211 0.000 1.370 132 S HN 0.389 nan 8.310 nan 0.000 0.491 133 L N -1.573 119.692 121.223 0.070 0.000 2.600 133 L HA 1.090 5.446 4.340 0.027 0.000 0.257 133 L C -0.322 176.587 176.870 0.065 0.000 1.048 133 L CA -0.929 53.937 54.840 0.044 0.000 0.869 133 L CB 0.776 42.864 42.059 0.048 0.000 1.482 133 L HN 0.241 nan 8.230 nan 0.000 0.408 134 G N -1.971 106.875 108.800 0.078 0.000 2.616 134 G HA2 0.746 4.722 3.960 0.027 0.000 0.294 134 G HA3 0.746 4.722 3.960 0.027 0.000 0.294 134 G C -1.226 173.775 174.900 0.169 0.000 1.489 134 G CA 0.040 45.215 45.100 0.124 0.000 0.836 134 G HN 1.205 nan 8.290 nan 0.000 0.527 135 G N -1.216 107.762 108.800 0.298 0.000 2.550 135 G HA2 0.767 4.744 3.960 0.027 0.000 0.293 135 G HA3 0.767 4.744 3.960 0.027 0.000 0.293 135 G C 0.200 175.347 174.900 0.410 0.000 1.402 135 G CA 0.365 45.642 45.100 0.296 0.000 0.784 135 G HN 1.464 nan 8.290 nan 0.000 0.482 136 G N -1.357 107.607 108.800 0.273 0.000 2.630 136 G HA2 0.385 4.361 3.960 0.027 0.000 0.236 136 G HA3 0.385 4.361 3.960 0.027 0.000 0.236 136 G C -0.007 174.993 174.900 0.167 0.000 1.248 136 G CA -0.059 45.116 45.100 0.124 0.000 0.844 136 G HN 0.943 nan 8.290 nan 0.000 0.588 137 Y N 0.745 121.007 120.300 -0.063 0.000 2.810 137 Y HA 0.265 4.831 4.550 0.027 0.000 0.332 137 Y C 0.674 176.566 175.900 -0.013 0.000 1.243 137 Y CA 1.091 59.165 58.100 -0.044 0.000 1.537 137 Y CB 0.498 38.907 38.460 -0.085 0.000 1.265 137 Y HN 0.509 nan 8.280 nan 0.000 0.572 138 S N 3.676 118.872 115.700 -0.840 0.000 2.619 138 S HA 0.295 4.781 4.470 0.027 0.000 0.280 138 S C 0.420 174.490 174.600 -0.884 0.000 1.150 138 S CA -0.223 57.566 58.200 -0.686 0.000 0.978 138 S CB 0.841 63.670 63.200 -0.617 0.000 1.041 138 S HN 0.884 nan 8.310 nan 0.000 0.485 139 S N 3.698 119.051 115.700 -0.578 0.000 2.423 139 S HA -0.054 4.432 4.470 0.027 0.000 0.231 139 S C 1.767 176.217 174.600 -0.251 0.000 1.014 139 S CA 1.316 59.315 58.200 -0.334 0.000 0.965 139 S CB -0.534 62.644 63.200 -0.036 0.000 0.785 139 S HN 0.585 nan 8.310 nan 0.000 0.495 140 S N 1.463 117.015 115.700 -0.248 0.000 2.356 140 S HA -0.028 4.458 4.470 0.027 0.000 0.223 140 S C 1.960 176.404 174.600 -0.259 0.000 1.032 140 S CA 1.322 59.397 58.200 -0.208 0.000 1.005 140 S CB -0.550 62.541 63.200 -0.182 0.000 0.867 140 S HN 0.461 nan 8.310 nan 0.000 0.449 141 V N 2.700 122.371 119.914 -0.406 0.000 2.343 141 V HA -0.159 3.977 4.120 0.027 0.000 0.247 141 V C 2.077 178.005 176.094 -0.276 0.000 1.051 141 V CA 1.623 63.677 62.300 -0.410 0.000 1.036 141 V CB -0.898 30.508 31.823 -0.696 0.000 0.654 141 V HN 0.381 nan 8.190 nan 0.000 0.451 142 N N 0.244 118.767 118.700 -0.296 0.000 2.149 142 N HA -0.154 4.602 4.740 0.027 0.000 0.188 142 N C 2.115 177.553 175.510 -0.120 0.000 1.019 142 N CA 1.772 54.711 53.050 -0.186 0.000 0.857 142 N CB -0.467 37.911 38.487 -0.182 0.000 0.997 142 N HN 0.507 nan 8.380 nan 0.000 0.426 143 S N -0.161 115.462 115.700 -0.128 0.000 2.406 143 S HA 0.086 4.572 4.470 0.027 0.000 0.228 143 S C 1.914 176.469 174.600 -0.076 0.000 1.020 143 S CA 0.955 59.104 58.200 -0.084 0.000 0.965 143 S CB -0.175 62.977 63.200 -0.081 0.000 0.798 143 S HN 0.332 nan 8.310 nan 0.000 0.488 144 A N 1.225 123.987 122.820 -0.095 0.000 1.930 144 A HA 0.343 4.679 4.320 0.027 0.000 0.217 144 A C 2.452 179.998 177.584 -0.062 0.000 1.175 144 A CA 1.579 53.569 52.037 -0.078 0.000 0.627 144 A CB -1.257 17.687 19.000 -0.092 0.000 0.815 144 A HN 0.796 nan 8.150 nan 0.000 0.443 145 A N -0.184 122.597 122.820 -0.066 0.000 1.929 145 A HA 0.262 4.598 4.320 0.027 0.000 0.216 145 A C 2.454 180.019 177.584 -0.033 0.000 1.176 145 A CA 1.710 53.721 52.037 -0.044 0.000 0.628 145 A CB -0.871 18.105 19.000 -0.041 0.000 0.816 145 A HN 0.960 nan 8.150 nan 0.000 0.444 146 A N 0.096 122.895 122.820 -0.036 0.000 1.933 146 A HA -0.162 4.174 4.320 0.027 0.000 0.218 146 A C 2.237 179.806 177.584 -0.026 0.000 1.175 146 A CA 1.458 53.481 52.037 -0.024 0.000 0.628 146 A CB -0.456 18.531 19.000 -0.022 0.000 0.814 146 A HN 0.548 nan 8.150 nan 0.000 0.444 147 R N -1.189 119.290 120.500 -0.034 0.000 2.081 147 R HA -0.106 4.250 4.340 0.027 0.000 0.235 147 R C 2.098 178.374 176.300 -0.040 0.000 1.131 147 R CA 1.363 57.442 56.100 -0.036 0.000 0.960 147 R CB -0.621 29.654 30.300 -0.041 0.000 0.856 147 R HN 0.479 nan 8.270 nan 0.000 0.436 148 L N 1.516 122.713 121.223 -0.043 0.000 2.017 148 L HA -0.218 4.138 4.340 0.027 0.000 0.208 148 L C 2.433 179.279 176.870 -0.039 0.000 1.073 148 L CA 1.911 56.720 54.840 -0.051 0.000 0.745 148 L CB -0.739 41.291 42.059 -0.049 0.000 0.894 148 L HN 0.071 nan 8.230 nan 0.000 0.432 149 Q N -0.288 119.498 119.800 -0.024 0.000 2.061 149 Q HA -0.208 4.149 4.340 0.027 0.000 0.204 149 Q C 2.395 178.388 176.000 -0.013 0.000 0.984 149 Q CA 2.623 58.420 55.803 -0.011 0.000 0.846 149 Q CB -0.564 28.173 28.738 -0.002 0.000 0.902 149 Q HN 0.715 nan 8.270 nan 0.000 0.421 150 S N -0.740 114.950 115.700 -0.017 0.000 2.447 150 S HA -0.127 4.359 4.470 0.027 0.000 0.233 150 S C 1.907 176.494 174.600 -0.021 0.000 1.006 150 S CA 1.108 59.299 58.200 -0.015 0.000 0.957 150 S CB -0.722 62.469 63.200 -0.015 0.000 0.773 150 S HN 0.516 nan 8.310 nan 0.000 0.507 151 S N 0.684 116.366 115.700 -0.031 0.000 2.547 151 S HA 0.311 4.798 4.470 0.027 0.000 0.235 151 S C 1.504 176.085 174.600 -0.032 0.000 0.980 151 S CA 0.672 58.849 58.200 -0.039 0.000 0.941 151 S CB -0.887 62.278 63.200 -0.059 0.000 0.763 151 S HN 1.696 nan 8.310 nan 0.000 0.532 152 G N -0.429 108.358 108.800 -0.021 0.000 2.151 152 G HA2 -0.127 3.849 3.960 0.027 0.000 0.156 152 G HA3 -0.127 3.849 3.960 0.027 0.000 0.156 152 G C -0.288 174.611 174.900 -0.002 0.000 1.017 152 G CA -0.233 44.861 45.100 -0.010 0.000 0.686 152 G HN 0.699 nan 8.290 nan 0.000 0.503 153 V N 2.098 122.009 119.914 -0.006 0.000 2.448 153 V HA 0.609 4.745 4.120 0.027 0.000 0.295 153 V C 0.820 176.928 176.094 0.024 0.000 1.025 153 V CA -0.980 61.326 62.300 0.010 0.000 0.859 153 V CB 1.768 33.577 31.823 -0.024 0.000 0.988 153 V HN 0.442 nan 8.190 nan 0.000 0.431 154 M N 6.139 125.765 119.600 0.043 0.000 2.364 154 M HA 0.210 4.707 4.480 0.027 0.000 0.342 154 M C -0.889 175.442 176.300 0.051 0.000 1.601 154 M CA 0.469 55.798 55.300 0.048 0.000 1.156 154 M CB 0.494 33.129 32.600 0.058 0.000 1.912 154 M HN 0.443 nan 8.290 nan 0.000 0.460 155 V N 5.919 125.856 119.914 0.039 0.000 2.370 155 V HA 0.642 4.778 4.120 0.027 0.000 0.279 155 V C 0.260 176.380 176.094 0.043 0.000 1.029 155 V CA -0.819 61.504 62.300 0.039 0.000 0.870 155 V CB 0.893 32.729 31.823 0.022 0.000 0.984 155 V HN 0.910 nan 8.190 nan 0.000 0.451 156 A N 5.121 127.972 122.820 0.051 0.000 2.331 156 A HA 0.917 5.253 4.320 0.027 0.000 0.320 156 A C -0.565 177.048 177.584 0.049 0.000 1.138 156 A CA -0.564 51.502 52.037 0.049 0.000 0.790 156 A CB 1.763 20.798 19.000 0.058 0.000 1.206 156 A HN 1.454 nan 8.150 nan 0.000 0.470 157 V N -0.160 119.778 119.914 0.040 0.000 2.841 157 V HA 0.892 5.028 4.120 0.027 0.000 0.310 157 V C 0.183 176.298 176.094 0.036 0.000 1.090 157 V CA -0.486 61.839 62.300 0.042 0.000 0.930 157 V CB 1.192 33.037 31.823 0.036 0.000 1.014 157 V HN 1.878 nan 8.190 nan 0.000 0.425 158 A N 3.346 126.195 122.820 0.048 0.000 2.520 158 A HA 0.637 4.973 4.320 0.027 0.000 0.245 158 A C 1.635 179.230 177.584 0.018 0.000 1.072 158 A CA 0.374 52.438 52.037 0.045 0.000 0.761 158 A CB 0.428 19.467 19.000 0.065 0.000 1.004 158 A HN 2.259 nan 8.150 nan 0.000 0.499 159 A N 2.664 125.478 122.820 -0.010 0.000 1.986 159 A HA 0.378 4.714 4.320 0.027 0.000 0.220 159 A C 1.601 179.144 177.584 -0.068 0.000 1.171 159 A CA 1.956 53.971 52.037 -0.037 0.000 0.640 159 A CB -0.889 18.064 19.000 -0.078 0.000 0.811 159 A HN 2.881 nan 8.150 nan 0.000 0.451 160 G N -2.219 106.547 108.800 -0.057 0.000 2.539 160 G HA2 0.057 4.033 3.960 0.027 0.000 0.686 160 G HA3 0.057 4.033 3.960 0.027 0.000 0.686 160 G C -0.759 174.099 174.900 -0.069 0.000 1.258 160 G CA -0.195 44.813 45.100 -0.152 0.000 0.846 160 G HN 0.274 nan 8.290 nan 0.000 0.647 161 N N 0.961 119.626 118.700 -0.058 0.000 2.538 161 N HA 0.168 4.924 4.740 0.027 0.000 0.291 161 N C 0.668 176.220 175.510 0.071 0.000 1.323 161 N CA -0.412 52.714 53.050 0.125 0.000 0.934 161 N CB 0.383 38.882 38.487 0.020 0.000 1.255 161 N HN 0.512 nan 8.380 nan 0.000 0.509 162 N N 0.765 119.441 118.700 -0.040 0.000 2.205 162 N HA -0.001 4.756 4.740 0.027 0.000 0.201 162 N C 0.008 175.559 175.510 0.067 0.000 1.128 162 N CA -0.047 52.989 53.050 -0.023 0.000 0.867 162 N CB 0.351 38.746 38.487 -0.154 0.000 0.996 162 N HN 0.363 nan 8.380 nan 0.000 0.503 163 N N 0.779 119.544 118.700 0.108 0.000 2.699 163 N HA -0.238 4.518 4.740 0.027 0.000 0.256 163 N C -0.821 174.815 175.510 0.209 0.000 0.993 163 N CA 0.276 53.443 53.050 0.195 0.000 0.759 163 N CB -0.518 38.090 38.487 0.202 0.000 0.906 163 N HN 0.323 nan 8.380 nan 0.000 0.541 164 A N 0.185 122.965 122.820 -0.067 0.000 2.552 164 A HA 0.417 4.753 4.320 0.027 0.000 0.288 164 A C -0.983 176.161 177.584 -0.733 0.000 1.193 164 A CA -0.638 51.278 52.037 -0.203 0.000 0.713 164 A CB 1.202 20.250 19.000 0.081 0.000 1.305 164 A HN 0.320 nan 8.150 nan 0.000 0.424 165 D N 0.734 120.839 120.400 -0.492 0.000 2.383 165 D HA 0.367 5.023 4.640 0.027 0.000 0.252 165 D C 1.192 177.475 176.300 -0.028 0.000 1.166 165 D CA 0.695 54.476 54.000 -0.366 0.000 0.879 165 D CB 1.547 42.292 40.800 -0.093 0.000 1.164 165 D HN 0.558 nan 8.370 nan 0.000 0.462 166 A N 4.907 127.713 122.820 -0.023 0.000 2.168 166 A HA -0.165 4.171 4.320 0.027 0.000 0.215 166 A C 1.994 179.690 177.584 0.188 0.000 1.152 166 A CA 0.875 53.007 52.037 0.158 0.000 0.716 166 A CB -0.285 18.741 19.000 0.044 0.000 0.794 166 A HN 0.773 nan 8.150 nan 0.000 0.465 167 R N -0.030 120.523 120.500 0.089 0.000 2.170 167 R HA -0.136 4.221 4.340 0.027 0.000 0.242 167 R C 0.797 177.115 176.300 0.031 0.000 1.145 167 R CA 1.959 58.092 56.100 0.056 0.000 0.984 167 R CB -0.792 29.509 30.300 0.002 0.000 0.869 167 R HN 0.539 nan 8.270 nan 0.000 0.455 168 N N -0.920 117.762 118.700 -0.030 0.000 2.313 168 N HA 0.093 4.849 4.740 0.027 0.000 0.207 168 N C -1.160 174.063 175.510 -0.479 0.000 1.141 168 N CA -0.081 52.809 53.050 -0.267 0.000 0.830 168 N CB 0.315 38.554 38.487 -0.413 0.000 1.008 168 N HN 0.156 nan 8.380 nan 0.000 0.481 169 Y N -0.907 119.481 120.300 0.146 0.000 2.512 169 Y HA 0.487 5.054 4.550 0.029 0.000 0.348 169 Y C -0.261 175.697 175.900 0.098 0.000 0.990 169 Y CA -1.029 57.143 58.100 0.119 0.000 1.033 169 Y CB 1.942 40.441 38.460 0.067 0.000 1.259 169 Y HN -0.263 nan 8.280 nan 0.000 0.461 170 S N 3.080 118.894 115.700 0.190 0.000 2.521 170 S HA 0.355 4.841 4.470 0.027 0.000 0.295 170 S C -2.465 172.164 174.600 0.048 0.000 1.098 170 S CA -1.303 56.900 58.200 0.006 0.000 0.999 170 S CB 2.010 65.055 63.200 -0.258 0.000 1.034 170 S HN 0.469 nan 8.310 nan 0.000 0.483 171 P HA 0.209 nan 4.420 nan 0.000 0.255 171 P C 0.851 178.166 177.300 0.025 0.000 1.357 171 P CA -0.024 63.061 63.100 -0.025 0.000 0.839 171 P CB -0.157 31.523 31.700 -0.035 0.000 1.356 172 A N 1.591 124.454 122.820 0.073 0.000 1.940 172 A HA -0.178 4.158 4.320 0.027 0.000 0.219 172 A C 2.249 179.882 177.584 0.081 0.000 1.176 172 A CA 2.296 54.380 52.037 0.078 0.000 0.631 172 A CB -1.351 17.716 19.000 0.111 0.000 0.814 172 A HN 0.412 nan 8.150 nan 0.000 0.446 173 S N -0.525 115.243 115.700 0.114 0.000 2.603 173 S HA 0.085 4.571 4.470 0.027 0.000 0.220 173 S C 0.556 175.216 174.600 0.100 0.000 0.967 173 S CA 0.458 58.736 58.200 0.129 0.000 0.920 173 S CB -0.189 63.147 63.200 0.227 0.000 0.773 173 S HN 0.477 nan 8.310 nan 0.000 0.529 174 E N 3.176 123.410 120.200 0.057 0.000 2.265 174 E HA 0.245 4.611 4.350 0.027 0.000 0.272 174 E C -1.870 174.751 176.600 0.034 0.000 1.067 174 E CA -2.419 54.002 56.400 0.035 0.000 0.900 174 E CB 0.796 30.494 29.700 -0.003 0.000 1.017 174 E HN 0.090 nan 8.360 nan 0.000 0.431 175 P HA -0.153 nan 4.420 nan 0.000 0.218 175 P C 0.690 178.005 177.300 0.025 0.000 1.148 175 P CA 1.495 64.614 63.100 0.031 0.000 0.822 175 P CB 0.203 31.921 31.700 0.031 0.000 0.784 176 S N -1.998 113.713 115.700 0.020 0.000 2.575 176 S HA 0.120 4.607 4.470 0.027 0.000 0.215 176 S C 0.787 175.397 174.600 0.018 0.000 0.966 176 S CA -0.180 58.030 58.200 0.018 0.000 0.911 176 S CB -1.187 62.020 63.200 0.012 0.000 0.780 176 S HN 0.055 nan 8.310 nan 0.000 0.514 177 V N -1.787 118.138 119.914 0.018 0.000 3.096 177 V HA 0.603 4.739 4.120 0.027 0.000 0.319 177 V C 0.195 176.304 176.094 0.024 0.000 1.082 177 V CA -1.431 60.881 62.300 0.020 0.000 1.022 177 V CB 0.946 32.778 31.823 0.015 0.000 1.103 177 V HN 0.256 nan 8.190 nan 0.000 0.455 178 c N 2.642 121.259 118.600 0.029 0.000 2.322 178 c HA 0.582 5.168 4.570 0.027 0.000 0.343 178 c C 0.801 174.900 174.090 0.015 0.000 1.190 178 c CA 0.147 56.493 56.329 0.028 0.000 1.704 178 c CB -1.169 41.366 42.510 0.041 0.000 2.293 178 c HN 1.021 nan 8.230 nan 0.000 0.523 179 T N 5.075 119.628 114.554 -0.001 0.000 2.806 179 T HA 0.444 4.810 4.350 0.027 0.000 0.290 179 T C -0.282 174.373 174.700 -0.074 0.000 0.966 179 T CA -0.214 61.873 62.100 -0.022 0.000 1.060 179 T CB 0.991 69.849 68.868 -0.018 0.000 0.927 179 T HN 0.481 nan 8.240 nan 0.000 0.485 180 V N 3.119 122.983 119.914 -0.083 0.000 2.407 180 V HA 0.651 4.787 4.120 0.027 0.000 0.291 180 V C 0.740 176.716 176.094 -0.197 0.000 1.018 180 V CA -0.899 61.326 62.300 -0.124 0.000 0.842 180 V CB 1.589 33.399 31.823 -0.021 0.000 0.996 180 V HN 1.016 nan 8.190 nan 0.000 0.426 181 G N 2.936 111.440 108.800 -0.494 0.000 2.502 181 G HA2 0.692 4.669 3.960 0.027 0.000 0.305 181 G HA3 0.692 4.669 3.960 0.027 0.000 0.305 181 G C -0.330 174.529 174.900 -0.069 0.000 1.190 181 G CA -0.208 44.578 45.100 -0.523 0.000 0.933 181 G HN 1.071 nan 8.290 nan 0.000 0.503 182 A N 0.174 123.108 122.820 0.191 0.000 2.317 182 A HA 0.762 5.099 4.320 0.027 0.000 0.327 182 A C 0.403 178.156 177.584 0.283 0.000 1.178 182 A CA -0.145 52.034 52.037 0.237 0.000 0.817 182 A CB 1.047 20.164 19.000 0.195 0.000 1.189 182 A HN 1.519 nan 8.150 nan 0.000 0.489 183 S N 1.208 117.061 115.700 0.254 0.000 2.689 183 S HA 0.784 5.270 4.470 0.027 0.000 0.306 183 S C -0.677 174.049 174.600 0.210 0.000 1.104 183 S CA -0.481 57.812 58.200 0.155 0.000 0.973 183 S CB 1.578 64.855 63.200 0.129 0.000 1.121 183 S HN 0.834 nan 8.310 nan 0.000 0.523 184 D N -0.877 119.570 120.400 0.078 0.000 2.569 184 D HA 0.316 4.972 4.640 0.027 0.000 0.266 184 D C 1.039 177.054 176.300 -0.475 0.000 1.164 184 D CA -1.059 52.920 54.000 -0.035 0.000 1.071 184 D CB 0.631 41.399 40.800 -0.053 0.000 1.183 184 D HN 0.675 nan 8.370 nan 0.000 0.613 185 R N -1.144 118.665 120.500 -1.152 0.000 2.280 185 R HA -0.029 4.327 4.340 0.027 0.000 0.207 185 R C 0.438 176.101 176.300 -1.062 0.000 1.043 185 R CA 0.906 55.982 56.100 -1.707 0.000 1.006 185 R CB -0.635 28.355 30.300 -2.184 0.000 0.885 185 R HN 0.370 nan 8.270 nan 0.000 0.467 186 Y N 1.340 121.427 120.300 -0.355 0.000 2.532 186 Y HA 0.220 4.777 4.550 0.012 0.000 0.283 186 Y C -0.332 175.478 175.900 -0.150 0.000 1.181 186 Y CA -0.656 57.320 58.100 -0.207 0.000 1.256 186 Y CB 0.110 38.469 38.460 -0.169 0.000 1.112 186 Y HN 0.084 nan 8.280 nan 0.000 0.521 187 D N 0.477 120.828 120.400 -0.081 0.000 2.835 187 D HA -0.201 4.456 4.640 0.027 0.000 0.230 187 D C -0.316 175.944 176.300 -0.068 0.000 1.130 187 D CA 0.536 54.503 54.000 -0.056 0.000 0.738 187 D CB -0.967 39.808 40.800 -0.041 0.000 1.090 187 D HN 0.432 nan 8.370 nan 0.000 0.433 188 R N 0.091 120.554 120.500 -0.062 0.000 2.664 188 R HA 0.513 4.869 4.340 0.027 0.000 0.286 188 R C 0.616 176.845 176.300 -0.119 0.000 0.967 188 R CA -0.990 55.057 56.100 -0.087 0.000 0.933 188 R CB 1.659 31.928 30.300 -0.052 0.000 1.146 188 R HN -0.002 nan 8.270 nan 0.000 0.468 189 R N 1.371 121.766 120.500 -0.174 0.000 2.504 189 R HA -0.011 4.345 4.340 0.027 0.000 0.291 189 R C -0.556 175.665 176.300 -0.131 0.000 0.974 189 R CA 0.358 56.361 56.100 -0.161 0.000 1.077 189 R CB 0.411 30.625 30.300 -0.144 0.000 0.926 189 R HN 0.593 nan 8.270 nan 0.000 0.407 190 S N 2.319 117.910 115.700 -0.182 0.000 2.558 190 S HA -0.087 4.400 4.470 0.027 0.000 0.291 190 S C 1.437 175.768 174.600 -0.449 0.000 1.306 190 S CA 0.168 58.108 58.200 -0.434 0.000 1.056 190 S CB 1.174 63.831 63.200 -0.905 0.000 0.836 190 S HN 0.828 nan 8.310 nan 0.000 0.504 191 S N 2.115 117.617 115.700 -0.329 0.000 2.453 191 S HA -0.103 4.383 4.470 0.027 0.000 0.231 191 S C 1.300 175.883 174.600 -0.029 0.000 1.005 191 S CA 0.731 58.872 58.200 -0.098 0.000 0.949 191 S CB -0.557 62.654 63.200 0.019 0.000 0.774 191 S HN 0.812 nan 8.310 nan 0.000 0.510 192 F N 1.269 121.273 119.950 0.091 0.000 2.754 192 F HA 0.507 5.049 4.527 0.024 0.000 0.297 192 F C 0.880 176.732 175.800 0.087 0.000 1.122 192 F CA -0.750 57.297 58.000 0.077 0.000 1.400 192 F CB -0.904 38.129 39.000 0.056 0.000 1.117 192 F HN 0.077 nan 8.300 nan 0.000 0.587 193 S N 1.730 117.308 115.700 -0.204 0.000 2.537 193 S HA 0.085 4.572 4.470 0.027 0.000 0.286 193 S C 0.230 174.921 174.600 0.151 0.000 1.299 193 S CA -0.395 57.823 58.200 0.031 0.000 1.067 193 S CB -0.439 62.761 63.200 -0.001 0.000 0.864 193 S HN 0.511 nan 8.310 nan 0.000 0.494 194 N N 2.224 120.969 118.700 0.075 0.000 2.326 194 N HA 0.415 5.171 4.740 0.027 0.000 0.239 194 N C -0.651 174.901 175.510 0.071 0.000 1.301 194 N CA 0.000 53.024 53.050 -0.044 0.000 0.909 194 N CB 0.368 38.752 38.487 -0.172 0.000 1.156 194 N HN 0.729 nan 8.380 nan 0.000 0.462 195 Y N -3.040 117.313 120.300 0.089 0.000 2.829 195 Y HA 0.814 5.380 4.550 0.026 0.000 0.322 195 Y C -0.120 175.836 175.900 0.094 0.000 1.357 195 Y CA -1.050 57.120 58.100 0.118 0.000 1.081 195 Y CB 0.980 39.532 38.460 0.155 0.000 1.339 195 Y HN 0.703 nan 8.280 nan 0.000 0.469 196 G N -0.272 108.724 108.800 0.327 0.000 2.362 196 G HA2 0.234 4.211 3.960 0.027 0.000 0.656 196 G HA3 0.234 4.211 3.960 0.027 0.000 0.656 196 G C 0.161 175.139 174.900 0.129 0.000 1.376 196 G CA -0.263 44.956 45.100 0.197 0.000 0.971 196 G HN 1.551 nan 8.290 nan 0.000 0.636 197 S N -1.051 114.709 115.700 0.100 0.000 2.469 197 S HA -0.066 4.420 4.470 0.027 0.000 0.238 197 S C 2.225 176.855 174.600 0.050 0.000 0.998 197 S CA 2.129 60.369 58.200 0.066 0.000 0.957 197 S CB 0.199 63.432 63.200 0.055 0.000 0.764 197 S HN 1.661 nan 8.310 nan 0.000 0.514 198 V N 0.545 120.488 119.914 0.049 0.000 2.871 198 V HA 0.248 4.384 4.120 0.027 0.000 0.256 198 V C 0.753 176.858 176.094 0.018 0.000 1.082 198 V CA 0.412 62.735 62.300 0.037 0.000 1.105 198 V CB -0.564 31.287 31.823 0.046 0.000 0.713 198 V HN 0.422 nan 8.190 nan 0.000 0.473 199 L N 0.953 122.179 121.223 0.005 0.000 2.485 199 L HA 0.081 4.437 4.340 0.027 0.000 0.275 199 L C 1.321 178.173 176.870 -0.030 0.000 1.207 199 L CA 1.076 55.885 54.840 -0.052 0.000 0.855 199 L CB 0.241 42.226 42.059 -0.124 0.000 1.114 199 L HN 0.254 nan 8.230 nan 0.000 0.485 200 D N 2.187 122.558 120.400 -0.048 0.000 2.423 200 D HA 0.249 4.906 4.640 0.027 0.000 0.212 200 D C 0.014 176.318 176.300 0.006 0.000 1.060 200 D CA 0.547 54.545 54.000 -0.005 0.000 0.872 200 D CB 1.309 42.116 40.800 0.012 0.000 1.012 200 D HN 0.278 nan 8.370 nan 0.000 0.503 201 I N -0.805 119.729 120.570 -0.060 0.000 2.890 201 I HA 0.257 4.443 4.170 0.027 0.000 0.301 201 I C -2.080 173.936 176.117 -0.168 0.000 1.579 201 I CA -0.636 60.668 61.300 0.006 0.000 0.959 201 I CB 1.903 39.934 38.000 0.051 0.000 1.368 201 I HN -0.351 nan 8.210 nan 0.000 0.536 202 F N 3.197 123.177 119.950 0.050 0.000 2.495 202 F HA 0.842 5.385 4.527 0.027 0.000 0.327 202 F C 0.686 176.507 175.800 0.035 0.000 1.103 202 F CA -0.166 57.860 58.000 0.044 0.000 0.949 202 F CB 2.153 41.175 39.000 0.036 0.000 1.142 202 F HN 0.478 nan 8.300 nan 0.000 0.457 203 G N 1.812 110.709 108.800 0.162 0.000 2.714 203 G HA2 0.646 4.622 3.960 0.027 0.000 0.292 203 G HA3 0.646 4.622 3.960 0.027 0.000 0.292 203 G C -3.201 171.686 174.900 -0.022 0.000 1.308 203 G CA -2.227 42.898 45.100 0.041 0.000 0.964 203 G HN 0.246 nan 8.290 nan 0.000 0.484 204 P HA 0.223 nan 4.420 nan 0.000 0.266 204 P C 0.524 177.704 177.300 -0.200 0.000 1.215 204 P CA 0.396 63.254 63.100 -0.403 0.000 0.763 204 P CB 1.194 32.160 31.700 -1.223 0.000 0.806 205 G N 1.881 110.773 108.800 0.153 0.000 3.443 205 G HA2 0.068 4.044 3.960 0.027 0.000 0.252 205 G HA3 0.068 4.044 3.960 0.027 0.000 0.252 205 G C -0.142 175.010 174.900 0.421 0.000 1.015 205 G CA 0.099 45.365 45.100 0.277 0.000 0.891 205 G HN 0.398 nan 8.290 nan 0.000 0.510 206 T N 1.268 116.112 114.554 0.484 0.000 2.797 206 T HA 0.475 4.842 4.350 0.027 0.000 0.279 206 T C 0.353 175.371 174.700 0.529 0.000 0.991 206 T CA -0.012 62.370 62.100 0.470 0.000 0.979 206 T CB 1.485 70.557 68.868 0.340 0.000 0.943 206 T HN 0.270 nan 8.240 nan 0.000 0.444 207 S N 2.240 118.156 115.700 0.359 0.000 3.572 207 S HA -0.112 4.374 4.470 0.027 0.000 0.394 207 S C -0.005 174.803 174.600 0.346 0.000 0.923 207 S CA -0.121 58.268 58.200 0.315 0.000 1.291 207 S CB -1.305 62.055 63.200 0.267 0.000 0.914 207 S HN 0.582 nan 8.310 nan 0.000 0.545 208 I N 1.881 122.586 120.570 0.225 0.000 2.307 208 I HA 0.342 4.528 4.170 0.027 0.000 0.289 208 I C 0.263 176.480 176.117 0.166 0.000 1.021 208 I CA -0.667 60.717 61.300 0.139 0.000 1.224 208 I CB 1.013 39.120 38.000 0.179 0.000 1.376 208 I HN 0.409 nan 8.210 nan 0.000 0.470 209 L N 6.700 127.955 121.223 0.054 0.000 2.331 209 L HA 0.520 4.876 4.340 0.027 0.000 0.278 209 L C 0.204 176.871 176.870 -0.338 0.000 1.106 209 L CA 1.089 55.904 54.840 -0.040 0.000 0.824 209 L CB 1.032 43.100 42.059 0.014 0.000 1.142 209 L HN 0.726 nan 8.230 nan 0.000 0.443 210 S N 1.532 116.831 115.700 -0.670 0.000 2.724 210 S HA 0.599 5.085 4.470 0.027 0.000 0.278 210 S C -0.778 173.305 174.600 -0.861 0.000 1.190 210 S CA -0.065 57.500 58.200 -1.059 0.000 0.860 210 S CB 0.723 63.169 63.200 -1.258 0.000 1.206 210 S HN 0.898 nan 8.310 nan 0.000 0.507 211 T N 0.343 114.502 114.554 -0.659 0.000 2.860 211 T HA 0.472 4.838 4.350 0.027 0.000 0.299 211 T C -0.419 174.334 174.700 0.087 0.000 1.045 211 T CA -0.299 61.560 62.100 -0.402 0.000 1.071 211 T CB 0.528 68.983 68.868 -0.688 0.000 0.985 211 T HN 0.560 nan 8.240 nan 0.000 0.537 212 W N 2.033 123.322 121.300 -0.019 0.000 3.038 212 W HA 0.510 5.188 4.660 0.031 0.000 0.347 212 W C -0.452 176.160 176.519 0.155 0.000 1.219 212 W CA -1.511 55.884 57.345 0.083 0.000 1.142 212 W CB 1.600 31.099 29.460 0.065 0.000 1.484 212 W HN 0.924 nan 8.180 nan 0.000 0.586 213 I N 0.513 120.982 120.570 -0.168 0.000 3.138 213 I HA 0.510 4.697 4.170 0.027 0.000 0.288 213 I C 1.094 177.292 176.117 0.135 0.000 1.148 213 I CA 0.812 62.088 61.300 -0.040 0.000 1.315 213 I CB 0.138 38.013 38.000 -0.208 0.000 1.426 213 I HN 0.757 nan 8.210 nan 0.000 0.615 214 G N 2.041 110.880 108.800 0.065 0.000 2.221 214 G HA2 -0.105 3.871 3.960 0.027 0.000 0.265 214 G HA3 -0.105 3.871 3.960 0.027 0.000 0.265 214 G C 0.957 175.854 174.900 -0.006 0.000 1.041 214 G CA 0.517 45.645 45.100 0.047 0.000 0.807 214 G HN 2.189 nan 8.290 nan 0.000 0.502 215 G N -1.535 107.208 108.800 -0.095 0.000 2.321 215 G HA2 0.041 4.017 3.960 0.027 0.000 0.287 215 G HA3 0.041 4.017 3.960 0.027 0.000 0.287 215 G C 0.866 175.653 174.900 -0.188 0.000 1.018 215 G CA 1.641 46.495 45.100 -0.411 0.000 0.855 215 G HN 2.252 nan 8.290 nan 0.000 0.507 216 S N -1.451 114.326 115.700 0.129 0.000 2.694 216 S HA 0.926 5.413 4.470 0.027 0.000 0.286 216 S C 0.108 174.872 174.600 0.273 0.000 1.080 216 S CA 0.294 58.608 58.200 0.190 0.000 0.953 216 S CB 1.945 65.222 63.200 0.129 0.000 1.313 216 S HN 1.483 nan 8.310 nan 0.000 0.555 217 T N -1.897 112.723 114.554 0.109 0.000 2.883 217 T HA 0.843 5.209 4.350 0.027 0.000 0.301 217 T C -0.980 173.677 174.700 -0.072 0.000 1.158 217 T CA -0.878 61.200 62.100 -0.037 0.000 1.007 217 T CB 1.816 70.579 68.868 -0.176 0.000 1.186 217 T HN 0.778 nan 8.240 nan 0.000 0.499 218 R N -0.297 120.142 120.500 -0.101 0.000 2.692 218 R HA 0.667 5.024 4.340 0.027 0.000 0.269 218 R C -1.365 174.913 176.300 -0.036 0.000 1.030 218 R CA -0.716 55.286 56.100 -0.164 0.000 0.882 218 R CB 2.344 32.377 30.300 -0.445 0.000 1.250 218 R HN 0.726 nan 8.270 nan 0.000 0.465 219 S N 1.795 117.458 115.700 -0.062 0.000 2.457 219 S HA 0.684 5.171 4.470 0.027 0.000 0.289 219 S C -0.480 174.068 174.600 -0.087 0.000 1.163 219 S CA -0.594 57.614 58.200 0.014 0.000 1.078 219 S CB 0.118 63.333 63.200 0.025 0.000 0.987 219 S HN 0.413 nan 8.310 nan 0.000 0.482 220 I N 0.923 121.427 120.570 -0.110 0.000 3.279 220 I HA 0.786 4.972 4.170 0.027 0.000 0.315 220 I C -0.667 175.413 176.117 -0.062 0.000 1.187 220 I CA -0.878 60.310 61.300 -0.186 0.000 0.953 220 I CB 2.129 39.907 38.000 -0.370 0.000 1.279 220 I HN 0.390 nan 8.210 nan 0.000 0.465 221 S N 0.087 115.748 115.700 -0.066 0.000 2.599 221 S HA 1.007 5.493 4.470 0.027 0.000 0.294 221 S C -0.312 174.197 174.600 -0.150 0.000 1.094 221 S CA -0.291 57.921 58.200 0.020 0.000 0.931 221 S CB 1.759 65.016 63.200 0.096 0.000 1.093 221 S HN 1.376 nan 8.310 nan 0.000 0.488 222 G N 0.236 109.044 108.800 0.013 0.000 2.350 222 G HA2 0.264 4.241 3.960 0.027 0.000 0.305 222 G HA3 0.264 4.241 3.960 0.027 0.000 0.305 222 G C 0.268 175.362 174.900 0.324 0.000 1.479 222 G CA -0.038 44.999 45.100 -0.106 0.000 0.949 222 G HN 0.795 nan 8.290 nan 0.000 0.651 223 T N -1.873 112.896 114.554 0.358 0.000 3.051 223 T HA 0.021 4.387 4.350 0.027 0.000 0.269 223 T C 2.160 176.961 174.700 0.169 0.000 1.127 223 T CA 2.134 64.385 62.100 0.253 0.000 1.107 223 T CB 0.002 68.974 68.868 0.174 0.000 0.898 223 T HN 0.476 nan 8.240 nan 0.000 0.517 224 S N 0.644 116.441 115.700 0.162 0.000 2.489 224 S HA 0.191 4.678 4.470 0.027 0.000 0.228 224 S C 1.625 176.303 174.600 0.130 0.000 0.995 224 S CA 0.554 58.853 58.200 0.166 0.000 0.934 224 S CB -0.297 63.065 63.200 0.270 0.000 0.771 224 S HN 0.356 nan 8.310 nan 0.000 0.522 225 M N 0.620 120.311 119.600 0.150 0.000 2.466 225 M HA 0.320 4.816 4.480 0.027 0.000 0.265 225 M C 2.112 178.574 176.300 0.270 0.000 1.122 225 M CA 0.573 55.979 55.300 0.177 0.000 1.157 225 M CB -0.605 32.113 32.600 0.196 0.000 1.352 225 M HN 0.262 nan 8.290 nan 0.000 0.464 226 A N -0.617 122.346 122.820 0.237 0.000 1.898 226 A HA -0.118 4.219 4.320 0.027 0.000 0.216 226 A C 2.221 179.925 177.584 0.201 0.000 1.181 226 A CA 2.136 54.300 52.037 0.212 0.000 0.620 226 A CB -1.217 17.866 19.000 0.139 0.000 0.819 226 A HN 0.435 nan 8.150 nan 0.000 0.442 227 T N 0.965 115.604 114.554 0.141 0.000 2.635 227 T HA -0.104 4.262 4.350 0.027 0.000 0.267 227 T C -0.317 174.433 174.700 0.083 0.000 1.040 227 T CA 1.842 64.002 62.100 0.099 0.000 1.156 227 T CB -1.186 67.735 68.868 0.087 0.000 0.863 227 T HN 0.514 nan 8.240 nan 0.000 0.430 228 P HA -0.077 nan 4.420 nan 0.000 0.230 228 P C 0.998 178.240 177.300 -0.096 0.000 1.158 228 P CA 1.092 64.173 63.100 -0.031 0.000 0.769 228 P CB -0.155 31.496 31.700 -0.081 0.000 0.807 229 H N -0.454 118.593 119.070 -0.039 0.000 2.372 229 H HA 0.002 4.574 4.556 0.025 0.000 0.301 229 H C 2.008 177.322 175.328 -0.024 0.000 1.065 229 H CA 1.114 57.121 56.048 -0.068 0.000 1.364 229 H CB -0.330 29.381 29.762 -0.086 0.000 1.406 229 H HN 0.001 nan 8.280 nan 0.000 0.521 230 V N 1.122 121.119 119.914 0.138 0.000 2.379 230 V HA -0.170 3.966 4.120 0.027 0.000 0.245 230 V C 2.837 178.981 176.094 0.084 0.000 1.044 230 V CA 1.308 63.672 62.300 0.107 0.000 1.036 230 V CB -0.904 30.976 31.823 0.095 0.000 0.664 230 V HN 0.407 nan 8.190 nan 0.000 0.453 231 A N 0.883 123.741 122.820 0.064 0.000 1.865 231 A HA -0.142 4.195 4.320 0.027 0.000 0.217 231 A C 2.437 180.048 177.584 0.045 0.000 1.191 231 A CA 2.160 54.230 52.037 0.055 0.000 0.623 231 A CB -1.370 17.657 19.000 0.046 0.000 0.826 231 A HN 0.520 nan 8.150 nan 0.000 0.444 232 G N -0.469 108.336 108.800 0.009 0.000 2.422 232 G HA2 -0.140 3.837 3.960 0.027 0.000 0.218 232 G HA3 -0.140 3.837 3.960 0.027 0.000 0.218 232 G C 1.487 176.421 174.900 0.058 0.000 1.146 232 G CA 1.216 46.316 45.100 -0.000 0.000 0.769 232 G HN 0.488 nan 8.290 nan 0.000 0.547 233 L N 1.369 122.634 121.223 0.069 0.000 2.046 233 L HA 0.151 4.507 4.340 0.027 0.000 0.208 233 L C 3.066 180.057 176.870 0.202 0.000 1.077 233 L CA 2.107 57.026 54.840 0.132 0.000 0.747 233 L CB -0.779 41.352 42.059 0.122 0.000 0.896 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 A N -0.321 122.588 122.820 0.148 0.000 1.865 234 A HA -0.175 4.161 4.320 0.027 0.000 0.217 234 A C 2.490 180.140 177.584 0.110 0.000 1.191 234 A CA 2.199 54.314 52.037 0.130 0.000 0.623 234 A CB -1.365 17.696 19.000 0.102 0.000 0.826 234 A HN 0.591 nan 8.150 nan 0.000 0.444 235 A N -1.337 121.543 122.820 0.100 0.000 1.892 235 A HA -0.218 4.118 4.320 0.027 0.000 0.218 235 A C 2.178 179.818 177.584 0.092 0.000 1.188 235 A CA 1.960 54.043 52.037 0.078 0.000 0.631 235 A CB -1.024 18.013 19.000 0.062 0.000 0.822 235 A HN 0.878 nan 8.150 nan 0.000 0.447 236 Y N 0.287 120.591 120.300 0.007 0.000 2.165 236 Y HA -0.174 4.394 4.550 0.030 0.000 0.286 236 Y C 1.915 177.822 175.900 0.011 0.000 1.155 236 Y CA 2.055 60.161 58.100 0.010 0.000 1.164 236 Y CB -0.244 38.233 38.460 0.028 0.000 0.978 236 Y HN 0.218 nan 8.280 nan 0.000 0.513 237 L N -0.732 120.530 121.223 0.065 0.000 2.179 237 L HA -0.173 4.184 4.340 0.027 0.000 0.208 237 L C 2.426 179.211 176.870 -0.143 0.000 1.096 237 L CA 1.039 55.843 54.840 -0.061 0.000 0.779 237 L CB -0.362 41.744 42.059 0.077 0.000 0.922 237 L HN 0.321 nan 8.230 nan 0.000 0.443 238 M N -0.600 118.951 119.600 -0.082 0.000 2.175 238 M HA -0.158 4.339 4.480 0.027 0.000 0.264 238 M C 2.415 178.657 176.300 -0.096 0.000 1.063 238 M CA 2.204 57.455 55.300 -0.083 0.000 1.119 238 M CB -0.506 32.076 32.600 -0.030 0.000 1.377 238 M HN 0.376 nan 8.290 nan 0.000 0.415 239 T N -1.093 113.395 114.554 -0.109 0.000 2.995 239 T HA -0.023 4.343 4.350 0.027 0.000 0.269 239 T C 1.595 176.205 174.700 -0.151 0.000 1.091 239 T CA 0.740 62.773 62.100 -0.111 0.000 1.128 239 T CB -0.497 68.313 68.868 -0.097 0.000 0.891 239 T HN 0.365 nan 8.240 nan 0.000 0.492 240 L N 0.686 121.775 121.223 -0.225 0.000 2.551 240 L HA 0.241 4.598 4.340 0.027 0.000 0.228 240 L C 2.203 178.989 176.870 -0.139 0.000 1.153 240 L CA 0.699 55.414 54.840 -0.209 0.000 0.851 240 L CB -0.768 41.117 42.059 -0.290 0.000 0.959 240 L HN 0.662 nan 8.230 nan 0.000 0.451 241 G N -0.248 108.474 108.800 -0.131 0.000 2.159 241 G HA2 -0.282 3.695 3.960 0.027 0.000 0.256 241 G HA3 -0.282 3.695 3.960 0.027 0.000 0.256 241 G C 1.052 175.870 174.900 -0.137 0.000 0.977 241 G CA 0.308 45.344 45.100 -0.108 0.000 0.652 241 G HN 0.278 nan 8.290 nan 0.000 0.531 242 K N -0.514 119.766 120.400 -0.200 0.000 2.296 242 K HA 0.135 4.471 4.320 0.027 0.000 0.200 242 K C 1.108 177.419 176.600 -0.482 0.000 1.048 242 K CA 1.377 57.478 56.287 -0.310 0.000 0.966 242 K CB 0.295 32.576 32.500 -0.365 0.000 0.754 242 K HN 0.508 nan 8.250 nan 0.000 0.466 243 T N -0.422 113.915 114.554 -0.361 0.000 2.693 243 T HA 0.219 4.585 4.350 0.027 0.000 0.304 243 T C -1.401 173.214 174.700 -0.141 0.000 1.471 243 T CA -0.605 61.313 62.100 -0.303 0.000 0.993 243 T CB 1.620 70.211 68.868 -0.461 0.000 1.554 243 T HN 0.207 nan 8.240 nan 0.000 0.496 244 T N -0.671 113.837 114.554 -0.077 0.000 2.888 244 T HA 0.765 5.131 4.350 0.027 0.000 0.288 244 T C 1.630 176.327 174.700 -0.006 0.000 1.063 244 T CA -0.040 62.039 62.100 -0.034 0.000 1.010 244 T CB 0.985 69.840 68.868 -0.022 0.000 1.214 244 T HN 0.861 nan 8.240 nan 0.000 0.533 245 A N 0.572 123.396 122.820 0.007 0.000 1.917 245 A HA 0.111 4.447 4.320 0.027 0.000 0.219 245 A C 2.540 180.138 177.584 0.024 0.000 1.182 245 A CA 2.331 54.380 52.037 0.021 0.000 0.633 245 A CB -1.596 17.416 19.000 0.020 0.000 0.819 245 A HN 1.326 nan 8.150 nan 0.000 0.448 246 A N -0.472 122.359 122.820 0.017 0.000 1.969 246 A HA 0.035 4.372 4.320 0.027 0.000 0.218 246 A C 2.147 179.750 177.584 0.033 0.000 1.169 246 A CA 2.040 54.089 52.037 0.021 0.000 0.635 246 A CB -0.469 18.540 19.000 0.014 0.000 0.810 246 A HN 0.983 nan 8.150 nan 0.000 0.445 247 S N -1.603 114.120 115.700 0.037 0.000 2.603 247 S HA 0.534 5.021 4.470 0.027 0.000 0.232 247 S C 1.632 176.292 174.600 0.099 0.000 1.016 247 S CA 0.515 58.753 58.200 0.063 0.000 0.976 247 S CB 0.229 63.465 63.200 0.060 0.000 0.921 247 S HN 0.682 nan 8.310 nan 0.000 0.516 248 A N 1.310 124.179 122.820 0.081 0.000 1.892 248 A HA -0.164 4.172 4.320 0.027 0.000 0.218 248 A C 2.385 180.071 177.584 0.169 0.000 1.188 248 A CA 1.712 53.819 52.037 0.117 0.000 0.631 248 A CB -1.507 17.540 19.000 0.079 0.000 0.822 248 A HN 0.687 nan 8.150 nan 0.000 0.447 249 c N -1.061 117.610 118.600 0.119 0.000 2.429 249 c HA -0.054 4.532 4.570 0.027 0.000 0.277 249 c C 2.796 176.952 174.090 0.109 0.000 1.262 249 c CA 1.482 57.874 56.329 0.105 0.000 1.733 249 c CB -1.308 41.245 42.510 0.072 0.000 2.010 249 c HN 0.682 nan 8.230 nan 0.000 0.483 250 R N -1.329 119.236 120.500 0.109 0.000 2.083 250 R HA -0.173 4.183 4.340 0.027 0.000 0.237 250 R C 2.253 178.632 176.300 0.131 0.000 1.137 250 R CA 2.347 58.509 56.100 0.103 0.000 0.951 250 R CB -0.777 29.581 30.300 0.096 0.000 0.851 250 R HN 0.764 nan 8.270 nan 0.000 0.434 251 Y N 0.634 120.963 120.300 0.049 0.000 2.145 251 Y HA -0.180 4.386 4.550 0.027 0.000 0.286 251 Y C 1.846 177.788 175.900 0.070 0.000 1.145 251 Y CA 1.790 59.923 58.100 0.055 0.000 1.148 251 Y CB -0.147 38.344 38.460 0.052 0.000 0.981 251 Y HN 0.035 nan 8.280 nan 0.000 0.507 252 I N -0.023 120.653 120.570 0.178 0.000 2.226 252 I HA -0.339 3.847 4.170 0.027 0.000 0.245 252 I C 2.610 178.748 176.117 0.034 0.000 1.100 252 I CA 1.276 62.639 61.300 0.105 0.000 1.374 252 I CB -0.615 37.484 38.000 0.165 0.000 1.057 252 I HN 0.360 nan 8.210 nan 0.000 0.413 253 A N 0.294 123.140 122.820 0.044 0.000 1.930 253 A HA -0.204 4.132 4.320 0.027 0.000 0.217 253 A C 1.899 179.483 177.584 0.001 0.000 1.175 253 A CA 1.788 53.848 52.037 0.038 0.000 0.627 253 A CB -0.508 18.521 19.000 0.048 0.000 0.815 253 A HN 0.322 nan 8.150 nan 0.000 0.443 254 D N -0.117 120.255 120.400 -0.046 0.000 2.149 254 D HA -0.111 4.545 4.640 0.027 0.000 0.198 254 D C 1.875 178.110 176.300 -0.108 0.000 0.990 254 D CA 2.029 55.982 54.000 -0.078 0.000 0.839 254 D CB -0.447 40.286 40.800 -0.111 0.000 0.948 254 D HN 0.618 nan 8.370 nan 0.000 0.460 255 T N -2.435 112.011 114.554 -0.180 0.000 3.105 255 T HA 0.548 4.915 4.350 0.027 0.000 0.253 255 T C 0.782 175.537 174.700 0.092 0.000 1.047 255 T CA -0.176 61.855 62.100 -0.116 0.000 0.944 255 T CB 0.198 68.869 68.868 -0.329 0.000 1.016 255 T HN 0.101 nan 8.240 nan 0.000 0.544 256 A N 1.888 124.761 122.820 0.088 0.000 2.429 256 A HA 0.367 4.704 4.320 0.027 0.000 0.242 256 A C 0.217 177.875 177.584 0.123 0.000 1.088 256 A CA -0.453 51.676 52.037 0.154 0.000 0.784 256 A CB -0.321 18.744 19.000 0.108 0.000 1.038 256 A HN 0.610 nan 8.150 nan 0.000 0.501 257 N N 0.484 119.221 118.700 0.063 0.000 2.470 257 N HA 0.306 5.063 4.740 0.027 0.000 0.268 257 N C -0.677 174.828 175.510 -0.008 0.000 1.136 257 N CA 0.140 53.157 53.050 -0.055 0.000 0.961 257 N CB 0.659 39.063 38.487 -0.138 0.000 1.067 257 N HN 0.523 nan 8.380 nan 0.000 0.468 258 K N 0.945 121.336 120.400 -0.015 0.000 2.207 258 K HA 0.446 4.783 4.320 0.027 0.000 0.255 258 K C 0.692 177.280 176.600 -0.021 0.000 0.941 258 K CA -0.930 55.354 56.287 -0.004 0.000 0.825 258 K CB 1.827 34.329 32.500 0.004 0.000 1.119 258 K HN 0.641 nan 8.250 nan 0.000 0.430 259 G N 2.034 110.819 108.800 -0.024 0.000 2.168 259 G HA2 -0.253 3.724 3.960 0.027 0.000 0.257 259 G HA3 -0.253 3.724 3.960 0.027 0.000 0.257 259 G C 0.075 174.947 174.900 -0.046 0.000 0.997 259 G CA 0.515 45.595 45.100 -0.035 0.000 0.708 259 G HN 0.752 nan 8.290 nan 0.000 0.520 260 D N -0.425 119.943 120.400 -0.054 0.000 2.354 260 D HA 0.189 4.846 4.640 0.027 0.000 0.209 260 D C 1.511 177.764 176.300 -0.077 0.000 1.015 260 D CA 0.210 54.175 54.000 -0.059 0.000 0.867 260 D CB 0.352 41.118 40.800 -0.056 0.000 0.933 260 D HN 0.479 nan 8.370 nan 0.000 0.520 261 L N 0.836 121.990 121.223 -0.115 0.000 2.357 261 L HA 0.274 4.630 4.340 0.027 0.000 0.273 261 L C 0.889 177.671 176.870 -0.148 0.000 1.080 261 L CA -0.515 54.225 54.840 -0.166 0.000 0.803 261 L CB 1.568 43.439 42.059 -0.314 0.000 1.174 261 L HN -0.119 nan 8.230 nan 0.000 0.443 262 S N 0.696 116.316 115.700 -0.135 0.000 2.745 262 S HA 0.325 4.812 4.470 0.027 0.000 0.292 262 S C 0.423 174.944 174.600 -0.133 0.000 1.133 262 S CA -0.581 57.554 58.200 -0.109 0.000 0.998 262 S CB 1.329 64.484 63.200 -0.075 0.000 1.087 262 S HN 0.714 nan 8.310 nan 0.000 0.551 263 N N -0.386 118.252 118.700 -0.103 0.000 2.696 263 N HA -0.124 4.633 4.740 0.027 0.000 0.249 263 N C -0.863 174.569 175.510 -0.130 0.000 1.090 263 N CA 0.525 53.513 53.050 -0.104 0.000 0.716 263 N CB -1.417 37.014 38.487 -0.092 0.000 1.020 263 N HN 0.619 nan 8.380 nan 0.000 0.548 264 I N 1.125 121.612 120.570 -0.138 0.000 2.337 264 I HA 0.261 4.447 4.170 0.027 0.000 0.291 264 I C -1.488 174.584 176.117 -0.074 0.000 1.046 264 I CA -1.832 59.393 61.300 -0.125 0.000 1.324 264 I CB 0.320 38.229 38.000 -0.153 0.000 1.409 264 I HN 0.003 nan 8.210 nan 0.000 0.494 265 P HA 0.061 nan 4.420 nan 0.000 0.269 265 P C -0.185 177.132 177.300 0.028 0.000 1.209 265 P CA -0.372 62.673 63.100 -0.091 0.000 0.776 265 P CB 0.327 31.840 31.700 -0.311 0.000 0.876 266 F N 2.264 122.186 119.950 -0.047 0.000 2.548 266 F HA 0.178 4.721 4.527 0.027 0.000 0.403 266 F C 1.593 177.409 175.800 0.027 0.000 1.004 266 F CA 2.221 60.216 58.000 -0.008 0.000 1.177 266 F CB -0.418 38.577 39.000 -0.010 0.000 0.974 266 F HN 0.670 nan 8.300 nan 0.000 0.541 267 G N 2.809 111.352 108.800 -0.428 0.000 2.176 267 G HA2 -0.223 3.753 3.960 0.027 0.000 0.232 267 G HA3 -0.223 3.753 3.960 0.027 0.000 0.232 267 G C 0.228 175.097 174.900 -0.052 0.000 0.986 267 G CA 0.030 44.987 45.100 -0.239 0.000 0.643 267 G HN 0.837 nan 8.290 nan 0.000 0.522 268 T N 1.134 115.690 114.554 0.003 0.000 2.902 268 T HA 0.598 4.965 4.350 0.027 0.000 0.283 268 T C 0.797 175.551 174.700 0.091 0.000 1.009 268 T CA 0.117 62.284 62.100 0.112 0.000 1.051 268 T CB 2.168 71.168 68.868 0.220 0.000 0.999 268 T HN 1.318 nan 8.240 nan 0.000 0.474 269 V N 1.624 121.628 119.914 0.149 0.000 2.740 269 V HA 0.299 4.435 4.120 0.027 0.000 0.303 269 V C 0.332 176.544 176.094 0.196 0.000 1.054 269 V CA -0.522 61.862 62.300 0.141 0.000 1.106 269 V CB 0.172 32.077 31.823 0.136 0.000 0.957 269 V HN 0.953 nan 8.190 nan 0.000 0.486 270 N N 3.671 122.419 118.700 0.080 0.000 3.044 270 N HA 0.580 5.336 4.740 0.027 0.000 0.254 270 N C -1.156 174.383 175.510 0.049 0.000 1.253 270 N CA -0.474 52.585 53.050 0.015 0.000 0.944 270 N CB 0.186 38.645 38.487 -0.047 0.000 1.217 270 N HN 0.779 nan 8.380 nan 0.000 0.498 271 L N 2.227 123.540 121.223 0.149 0.000 2.410 271 L HA 0.550 4.906 4.340 0.027 0.000 0.270 271 L C -1.288 175.702 176.870 0.199 0.000 0.983 271 L CA -1.023 53.903 54.840 0.143 0.000 0.822 271 L CB 2.074 44.215 42.059 0.137 0.000 1.285 271 L HN 0.240 nan 8.230 nan 0.000 0.409 272 L N 3.022 124.326 121.223 0.136 0.000 2.349 272 L HA 0.785 5.141 4.340 0.027 0.000 0.278 272 L C 0.145 177.111 176.870 0.160 0.000 0.996 272 L CA -0.202 54.729 54.840 0.151 0.000 0.825 272 L CB 1.650 43.761 42.059 0.087 0.000 1.243 272 L HN 0.695 nan 8.230 nan 0.000 0.412 273 A N 4.113 127.034 122.820 0.168 0.000 2.531 273 A HA 0.355 4.691 4.320 0.027 0.000 0.236 273 A C -1.243 176.495 177.584 0.257 0.000 1.062 273 A CA 0.452 52.598 52.037 0.181 0.000 0.760 273 A CB -0.170 18.916 19.000 0.143 0.000 0.995 273 A HN 0.793 nan 8.150 nan 0.000 0.501 274 Y N 1.513 121.871 120.300 0.096 0.000 2.442 274 Y HA 0.292 4.858 4.550 0.026 0.000 0.330 274 Y C 0.508 176.496 175.900 0.147 0.000 1.100 274 Y CA -1.088 57.079 58.100 0.112 0.000 1.034 274 Y CB 1.193 39.707 38.460 0.090 0.000 1.285 274 Y HN 0.834 nan 8.280 nan 0.000 0.440 275 N N 2.859 121.426 118.700 -0.223 0.000 2.412 275 N HA -0.039 4.717 4.740 0.027 0.000 0.184 275 N C -0.498 174.860 175.510 -0.255 0.000 1.101 275 N CA 0.476 53.449 53.050 -0.127 0.000 0.881 275 N CB -0.044 38.434 38.487 -0.015 0.000 0.969 275 N HN 0.736 nan 8.380 nan 0.000 0.459 276 N N -0.160 117.939 118.700 -1.001 0.000 2.693 276 N HA -0.265 4.491 4.740 0.027 0.000 0.249 276 N C -1.193 174.261 175.510 -0.094 0.000 1.119 276 N CA 0.575 53.254 53.050 -0.619 0.000 0.717 276 N CB -1.345 36.999 38.487 -0.238 0.000 1.071 276 N HN 0.505 nan 8.380 nan 0.000 0.555 277 Y N 1.677 121.906 120.300 -0.118 0.000 2.537 277 Y HA 0.246 4.811 4.550 0.025 0.000 0.339 277 Y C 0.734 176.639 175.900 0.009 0.000 1.066 277 Y CA 0.262 58.375 58.100 0.022 0.000 1.357 277 Y CB 0.165 38.682 38.460 0.094 0.000 1.175 277 Y HN 0.235 nan 8.280 nan 0.000 0.525 278 Q N 5.712 125.217 119.800 -0.491 0.000 2.361 278 Q HA 0.692 5.048 4.340 0.027 0.000 0.250 278 Q C 0.161 175.588 176.000 -0.956 0.000 1.023 278 Q CA -0.218 55.283 55.803 -0.503 0.000 0.915 278 Q CB 0.084 nan 28.738 nan 0.000 1.238 278 Q HN 1.071 nan 8.270 nan 0.000 0.451 279 A N 0.000 122.328 122.820 -0.819 0.000 2.254 279 A HA 0.000 4.336 4.320 0.027 0.000 0.244 279 A CA 0.000 51.654 52.037 -0.639 0.000 0.836 279 A CB 0.000 18.771 19.000 -0.381 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486