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 3hq1_1_B DATA FIRST_RESID 18 DATA SEQUENCE TIVKPAGPPR VGQPSWNPQR ASSMPVNRYR PFAEEVEPIR LRNRTWPDRV DATA SEQUENCE IDRAPLWCAV DLRDGNQALI DPMSPARKRR MFDLLVRMGY KEIEVGFPSA DATA SEQUENCE SQTDFDFVRE IIEQGAIPDD VTIQVLTQCR PELIERTFQA CSGAPRAIVH DATA SEQUENCE FYNSTSILQR RVVFRANRAE VQAIATDGAR KCVEQAAKYP GTQWRFEYSP DATA SEQUENCE ESYTGTELEY AKQVCDAVGE VIAPTPERPI IFNLPATVEM TTPNVYADSI DATA SEQUENCE EWMSRNLANR ESVILSLHPH NDRGTAVAAA ELGFAAGADR IEGCLFGNGE DATA SEQUENCE RTGNVCLVTL GLNLFSRGVD PQIDFSNIDE IRRTVEYCNQ LPVHERHPYG DATA SEQUENCE GDLVYTAFSG SHQDAINKGL DAMKLDADAA DCDVDDMLWQ VPYLPIDPRD DATA SEQUENCE VGRTYEAVIR VNXXXXKGGV AYIMKTDHGL SLPRRLQIEF SQVIQKXXXX DATA SEQUENCE XXXXXXXVSP KEMWDAFAEE YLAPVRPLER IRQHVDAADD DGGTTSITAT DATA SEQUENCE VKINGVETEI SGSGNGPLAA FVHALADVGF DVAVLDYYEH AMSAGDDAQA DATA SEQUENCE AAYVEASVTI AXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXTSKT DATA SEQUENCE VWGVGIAPSI TTASLRAVVS AVNRAA 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.699 174.700 -0.001 0.000 1.109 18 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 18 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 19 I N 1.972 122.541 120.570 -0.002 0.000 2.315 19 I HA 0.669 4.841 4.170 0.004 0.000 0.291 19 I C 0.443 176.559 176.117 -0.001 0.000 1.006 19 I CA -0.566 60.733 61.300 -0.002 0.000 1.265 19 I CB 1.019 39.016 38.000 -0.004 0.000 1.387 19 I HN 0.587 nan 8.210 nan 0.000 0.475 20 V N 6.578 126.492 119.914 -0.000 0.000 2.370 20 V HA 0.365 4.487 4.120 0.004 0.000 0.283 20 V C 0.279 176.373 176.094 0.000 0.000 1.023 20 V CA -0.980 61.320 62.300 0.000 0.000 0.857 20 V CB 1.406 33.230 31.823 0.001 0.000 0.985 20 V HN 0.729 nan 8.190 nan 0.000 0.443 21 K N 5.779 126.179 120.400 -0.000 0.000 2.491 21 K HA 0.234 4.556 4.320 0.004 0.000 0.279 21 K C -2.129 174.471 176.600 0.001 0.000 1.026 21 K CA -1.007 55.280 56.287 0.000 0.000 1.070 21 K CB 0.295 32.795 32.500 0.000 0.000 0.887 21 K HN 0.665 nan 8.250 nan 0.000 0.481 22 P HA -0.091 nan 4.420 nan 0.000 0.261 22 P C -0.889 176.411 177.300 -0.000 0.000 1.173 22 P CA 0.345 63.445 63.100 0.001 0.000 0.760 22 P CB 0.894 32.595 31.700 0.001 0.000 0.783 23 A N 3.052 125.872 122.820 -0.001 0.000 2.600 23 A HA 0.448 4.771 4.320 0.004 0.000 0.252 23 A C 1.010 178.592 177.584 -0.003 0.000 1.200 23 A CA 0.318 52.354 52.037 -0.002 0.000 0.981 23 A CB -0.094 18.906 19.000 -0.001 0.000 1.207 23 A HN 0.594 nan 8.150 nan 0.000 0.577 24 G N 1.101 109.899 108.800 -0.003 0.000 2.651 24 G HA2 0.470 4.432 3.960 0.004 0.000 0.260 24 G HA3 0.470 4.432 3.960 0.004 0.000 0.260 24 G C -2.422 172.473 174.900 -0.008 0.000 1.216 24 G CA -1.120 43.978 45.100 -0.004 0.000 0.913 24 G HN 0.151 nan 8.290 nan 0.000 0.535 25 P HA 0.183 nan 4.420 nan 0.000 0.270 25 P C -2.363 174.926 177.300 -0.019 0.000 1.223 25 P CA -0.967 62.124 63.100 -0.015 0.000 0.785 25 P CB 0.407 32.098 31.700 -0.015 0.000 0.923 26 P HA 0.193 nan 4.420 nan 0.000 0.274 26 P C -0.032 177.246 177.300 -0.037 0.000 1.256 26 P CA -0.244 62.834 63.100 -0.037 0.000 0.795 26 P CB 0.661 32.330 31.700 -0.052 0.000 1.038 27 R N -0.182 120.293 120.500 -0.042 0.000 2.679 27 R HA 0.213 4.556 4.340 0.004 0.000 0.268 27 R C -0.165 176.108 176.300 -0.046 0.000 1.044 27 R CA -0.683 55.395 56.100 -0.038 0.000 1.105 27 R CB -0.140 30.136 30.300 -0.039 0.000 0.989 27 R HN 0.246 nan 8.270 nan 0.000 0.447 28 V N 2.555 122.448 119.914 -0.036 0.000 2.493 28 V HA 0.099 4.221 4.120 0.004 0.000 0.292 28 V C 1.451 177.517 176.094 -0.046 0.000 1.016 28 V CA 1.771 64.049 62.300 -0.037 0.000 1.097 28 V CB 0.517 32.325 31.823 -0.026 0.000 0.947 28 V HN 1.145 nan 8.190 nan 0.000 0.479 29 G N 3.464 112.229 108.800 -0.059 0.000 2.175 29 G HA2 -0.256 3.706 3.960 0.004 0.000 0.244 29 G HA3 -0.256 3.706 3.960 0.004 0.000 0.244 29 G C 0.289 175.120 174.900 -0.114 0.000 0.982 29 G CA 0.279 45.336 45.100 -0.071 0.000 0.641 29 G HN 0.769 nan 8.290 nan 0.000 0.527 30 Q N 1.415 121.139 119.800 -0.127 0.000 2.311 30 Q HA 0.428 4.770 4.340 0.004 0.000 0.272 30 Q C -1.907 173.915 176.000 -0.297 0.000 1.012 30 Q CA -1.195 54.493 55.803 -0.191 0.000 0.891 30 Q CB 0.555 29.204 28.738 -0.148 0.000 1.201 30 Q HN 0.265 nan 8.270 nan 0.000 0.391 31 P HA -0.046 nan 4.420 nan 0.000 0.268 31 P C 0.130 177.033 177.300 -0.662 0.000 1.205 31 P CA 0.026 62.647 63.100 -0.799 0.000 0.771 31 P CB 0.922 31.548 31.700 -1.790 0.000 0.858 32 S N 1.880 117.306 115.700 -0.456 0.000 2.419 32 S HA -0.155 4.317 4.470 0.004 0.000 0.235 32 S C 1.421 175.952 174.600 -0.114 0.000 1.019 32 S CA 0.639 58.713 58.200 -0.211 0.000 0.982 32 S CB -1.037 62.112 63.200 -0.084 0.000 0.789 32 S HN 0.729 nan 8.310 nan 0.000 0.490 33 W N 1.462 122.763 121.300 0.003 0.000 3.077 33 W HA 0.376 5.038 4.660 0.005 0.000 0.245 33 W C 0.249 176.770 176.519 0.003 0.000 1.316 33 W CA -0.379 56.968 57.345 0.003 0.000 1.537 33 W CB -0.710 28.752 29.460 0.003 0.000 1.131 33 W HN 0.243 nan 8.180 nan 0.000 0.695 34 N N 2.744 121.419 118.700 -0.041 0.000 2.621 34 N HA 0.197 4.939 4.740 0.004 0.000 0.237 34 N C -2.127 173.359 175.510 -0.039 0.000 0.997 34 N CA -2.329 50.721 53.050 -0.000 0.000 0.918 34 N CB 1.346 39.744 38.487 -0.147 0.000 1.122 34 N HN -0.225 nan 8.380 nan 0.000 0.510 35 P HA 0.071 nan 4.420 nan 0.000 0.255 35 P C -0.218 177.081 177.300 -0.001 0.000 1.301 35 P CA 0.189 63.290 63.100 0.002 0.000 0.817 35 P CB 0.184 31.897 31.700 0.021 0.000 1.259 36 Q N 0.658 120.458 119.800 -0.001 0.000 2.432 36 Q HA 0.152 4.494 4.340 0.004 0.000 0.264 36 Q C 0.363 176.356 176.000 -0.011 0.000 1.035 36 Q CA 0.270 56.073 55.803 -0.001 0.000 0.908 36 Q CB 0.591 29.332 28.738 0.005 0.000 1.280 36 Q HN 0.064 nan 8.270 nan 0.000 0.455 37 R N 0.378 120.874 120.500 -0.006 0.000 2.778 37 R HA 0.550 4.893 4.340 0.004 0.000 0.277 37 R C -0.857 175.440 176.300 -0.006 0.000 0.977 37 R CA -0.916 55.179 56.100 -0.008 0.000 0.950 37 R CB 1.396 31.693 30.300 -0.005 0.000 1.165 37 R HN 0.722 nan 8.270 nan 0.000 0.474 38 A N 1.534 124.350 122.820 -0.006 0.000 2.520 38 A HA 0.191 4.514 4.320 0.004 0.000 0.245 38 A C 0.724 178.309 177.584 0.001 0.000 1.072 38 A CA 0.048 52.083 52.037 -0.002 0.000 0.761 38 A CB -0.053 18.945 19.000 -0.002 0.000 1.004 38 A HN 0.776 nan 8.150 nan 0.000 0.499 39 S N 1.510 117.212 115.700 0.004 0.000 2.655 39 S HA 0.386 4.858 4.470 0.004 0.000 0.265 39 S C 0.884 175.489 174.600 0.009 0.000 1.240 39 S CA 0.063 58.266 58.200 0.005 0.000 0.986 39 S CB 1.031 64.234 63.200 0.006 0.000 0.985 39 S HN 1.500 nan 8.310 nan 0.000 0.562 40 S N -0.001 115.705 115.700 0.010 0.000 2.597 40 S HA 0.280 4.753 4.470 0.004 0.000 0.224 40 S C 0.548 175.161 174.600 0.022 0.000 0.955 40 S CA -0.595 57.614 58.200 0.014 0.000 0.933 40 S CB -0.687 62.520 63.200 0.010 0.000 0.788 40 S HN 0.664 nan 8.310 nan 0.000 0.488 41 M N 3.488 123.102 119.600 0.024 0.000 2.248 41 M HA 0.164 4.647 4.480 0.004 0.000 0.345 41 M C -2.106 174.230 176.300 0.061 0.000 1.243 41 M CA -1.069 54.253 55.300 0.037 0.000 1.090 41 M CB -0.086 32.529 32.600 0.025 0.000 1.683 41 M HN 0.018 nan 8.290 nan 0.000 0.450 42 P HA 0.066 nan 4.420 nan 0.000 0.230 42 P C 0.862 178.269 177.300 0.178 0.000 1.791 42 P CA -0.086 63.076 63.100 0.103 0.000 1.020 42 P CB -0.612 31.144 31.700 0.094 0.000 1.977 43 V N -0.020 119.983 119.914 0.148 0.000 2.594 43 V HA -0.241 3.882 4.120 0.004 0.000 0.253 43 V C 2.070 178.260 176.094 0.161 0.000 1.069 43 V CA 1.829 64.244 62.300 0.192 0.000 1.082 43 V CB -1.514 30.371 31.823 0.102 0.000 0.680 43 V HN 0.301 nan 8.190 nan 0.000 0.469 44 N N 1.962 120.704 118.700 0.071 0.000 2.443 44 N HA -0.220 4.522 4.740 0.004 0.000 0.184 44 N C 1.726 177.200 175.510 -0.061 0.000 1.037 44 N CA 1.450 54.508 53.050 0.013 0.000 0.896 44 N CB -0.580 37.905 38.487 -0.004 0.000 0.959 44 N HN 0.587 nan 8.380 nan 0.000 0.442 45 R N -0.855 119.560 120.500 -0.141 0.000 2.313 45 R HA 0.104 4.447 4.340 0.004 0.000 0.199 45 R C -0.197 175.607 176.300 -0.828 0.000 0.958 45 R CA 0.374 56.188 56.100 -0.476 0.000 1.047 45 R CB -0.030 29.885 30.300 -0.642 0.000 0.955 45 R HN 0.297 nan 8.270 nan 0.000 0.481 46 Y N -0.185 120.117 120.300 0.003 0.000 2.477 46 Y HA 0.441 4.994 4.550 0.005 0.000 0.347 46 Y C 0.065 175.970 175.900 0.008 0.000 0.981 46 Y CA -1.176 56.928 58.100 0.008 0.000 1.033 46 Y CB 1.663 40.132 38.460 0.014 0.000 1.245 46 Y HN -0.279 nan 8.280 nan 0.000 0.455 47 R N 1.856 122.439 120.500 0.139 0.000 2.854 47 R HA 0.583 4.925 4.340 0.004 0.000 0.271 47 R C -2.747 173.610 176.300 0.095 0.000 0.996 47 R CA -2.107 54.039 56.100 0.076 0.000 0.961 47 R CB 1.108 31.419 30.300 0.019 0.000 1.182 47 R HN 0.375 nan 8.270 nan 0.000 0.479 48 P HA -0.061 nan 4.420 nan 0.000 0.268 48 P C 0.088 177.456 177.300 0.112 0.000 1.208 48 P CA -0.036 63.126 63.100 0.104 0.000 0.777 48 P CB 0.349 32.097 31.700 0.080 0.000 0.875 49 F N 2.597 122.562 119.950 0.025 0.000 2.154 49 F HA -0.251 4.279 4.527 0.005 0.000 0.301 49 F C 2.090 177.892 175.800 0.003 0.000 1.087 49 F CA 2.075 60.086 58.000 0.017 0.000 1.274 49 F CB -0.596 38.414 39.000 0.018 0.000 1.009 49 F HN 0.354 nan 8.300 nan 0.000 0.485 50 A N -0.237 122.631 122.820 0.079 0.000 1.972 50 A HA -0.199 4.124 4.320 0.004 0.000 0.219 50 A C 2.085 179.602 177.584 -0.112 0.000 1.169 50 A CA 1.973 54.003 52.037 -0.010 0.000 0.635 50 A CB -0.700 18.339 19.000 0.065 0.000 0.810 50 A HN 0.596 nan 8.150 nan 0.000 0.446 51 E N -1.228 118.919 120.200 -0.088 0.000 2.190 51 E HA -0.095 4.258 4.350 0.004 0.000 0.191 51 E C 1.984 178.501 176.600 -0.138 0.000 0.978 51 E CA 0.795 57.142 56.400 -0.089 0.000 0.839 51 E CB -0.019 29.655 29.700 -0.042 0.000 0.787 51 E HN 0.644 nan 8.360 nan 0.000 0.473 52 E N 0.495 120.585 120.200 -0.182 0.000 2.072 52 E HA -0.118 4.235 4.350 0.004 0.000 0.191 52 E C 1.477 177.897 176.600 -0.301 0.000 0.985 52 E CA 1.157 57.437 56.400 -0.201 0.000 0.801 52 E CB 0.298 29.901 29.700 -0.161 0.000 0.750 52 E HN 0.037 nan 8.360 nan 0.000 0.452 53 V N -0.723 118.877 119.914 -0.524 0.000 3.669 53 V HA 0.261 4.384 4.120 0.004 0.000 0.203 53 V C 0.170 176.050 176.094 -0.356 0.000 1.149 53 V CA 0.529 62.518 62.300 -0.517 0.000 1.346 53 V CB 0.188 31.501 31.823 -0.851 0.000 1.510 53 V HN 0.416 nan 8.190 nan 0.000 0.506 54 E N 0.240 120.212 120.200 -0.379 0.000 2.401 54 E HA 0.371 4.724 4.350 0.004 0.000 0.280 54 E C -3.272 173.273 176.600 -0.092 0.000 1.039 54 E CA -1.938 54.351 56.400 -0.185 0.000 0.814 54 E CB 1.852 31.463 29.700 -0.148 0.000 1.275 54 E HN 0.177 nan 8.360 nan 0.000 0.448 55 P HA 0.212 nan 4.420 nan 0.000 0.271 55 P C -0.625 176.682 177.300 0.011 0.000 1.226 55 P CA 0.117 63.226 63.100 0.016 0.000 0.765 55 P CB 0.320 32.020 31.700 0.000 0.000 0.835 56 I N 2.527 123.138 120.570 0.068 0.000 2.359 56 I HA 0.448 4.620 4.170 0.004 0.000 0.284 56 I C 0.964 177.109 176.117 0.048 0.000 1.018 56 I CA -0.597 60.719 61.300 0.027 0.000 1.173 56 I CB 0.993 39.032 38.000 0.066 0.000 1.326 56 I HN 0.232 nan 8.210 nan 0.000 0.462 57 R N 5.785 126.300 120.500 0.025 0.000 2.295 57 R HA 0.709 5.052 4.340 0.004 0.000 0.324 57 R C -1.194 175.160 176.300 0.091 0.000 0.968 57 R CA -0.537 55.597 56.100 0.057 0.000 0.837 57 R CB 1.366 31.692 30.300 0.043 0.000 1.133 57 R HN 0.584 nan 8.270 nan 0.000 0.450 58 L N 2.849 124.142 121.223 0.117 0.000 2.551 58 L HA 0.385 4.728 4.340 0.004 0.000 0.248 58 L C 1.692 178.617 176.870 0.091 0.000 1.509 58 L CA 0.197 55.125 54.840 0.147 0.000 0.842 58 L CB 1.260 43.451 42.059 0.220 0.000 1.087 58 L HN 0.916 nan 8.230 nan 0.000 0.512 59 R N 1.335 121.875 120.500 0.067 0.000 2.113 59 R HA -0.203 4.140 4.340 0.004 0.000 0.244 59 R C 1.068 177.371 176.300 0.005 0.000 1.142 59 R CA 2.205 58.324 56.100 0.030 0.000 0.953 59 R CB -1.621 28.698 30.300 0.030 0.000 0.860 59 R HN 0.856 nan 8.270 nan 0.000 0.438 60 N N 1.282 119.995 118.700 0.021 0.000 2.375 60 N HA -0.041 4.702 4.740 0.004 0.000 0.220 60 N C -0.063 175.441 175.510 -0.011 0.000 1.170 60 N CA 0.047 53.097 53.050 0.000 0.000 0.833 60 N CB -0.633 37.864 38.487 0.016 0.000 1.069 60 N HN 0.778 nan 8.380 nan 0.000 0.479 61 R N -0.786 119.698 120.500 -0.026 0.000 2.678 61 R HA 0.035 4.377 4.340 0.004 0.000 0.264 61 R C 0.325 176.525 176.300 -0.166 0.000 0.995 61 R CA 0.830 56.886 56.100 -0.074 0.000 1.098 61 R CB -0.279 29.911 30.300 -0.183 0.000 0.949 61 R HN 0.254 nan 8.270 nan 0.000 0.422 62 T N -1.529 112.955 114.554 -0.117 0.000 2.959 62 T HA -0.011 4.341 4.350 0.004 0.000 0.254 62 T C 1.512 176.144 174.700 -0.113 0.000 1.003 62 T CA -0.274 61.759 62.100 -0.111 0.000 0.950 62 T CB -0.148 68.704 68.868 -0.025 0.000 1.090 62 T HN 0.835 nan 8.240 nan 0.000 0.503 63 W N 2.362 123.664 121.300 0.003 0.000 2.350 63 W HA 0.061 4.723 4.660 0.002 0.000 0.289 63 W C -1.806 174.713 176.519 0.000 0.000 1.215 63 W CA 0.795 58.139 57.345 -0.003 0.000 1.236 63 W CB -2.209 27.258 29.460 0.011 0.000 1.130 63 W HN 0.305 nan 8.180 nan 0.000 0.541 64 P HA -0.087 nan 4.420 nan 0.000 0.225 64 P C 0.701 177.909 177.300 -0.152 0.000 1.148 64 P CA 1.773 64.591 63.100 -0.471 0.000 0.779 64 P CB -0.218 31.030 31.700 -0.753 0.000 0.780 65 D N -2.092 118.232 120.400 -0.126 0.000 2.395 65 D HA 0.024 4.666 4.640 0.004 0.000 0.213 65 D C 0.205 176.491 176.300 -0.022 0.000 1.110 65 D CA 0.172 54.133 54.000 -0.067 0.000 0.835 65 D CB 0.363 41.113 40.800 -0.083 0.000 0.965 65 D HN -0.063 nan 8.370 nan 0.000 0.505 66 R N 0.794 121.302 120.500 0.014 0.000 2.338 66 R HA 0.496 4.839 4.340 0.004 0.000 0.317 66 R C -0.864 175.449 176.300 0.021 0.000 0.968 66 R CA -0.400 55.706 56.100 0.011 0.000 0.849 66 R CB 0.929 31.236 30.300 0.012 0.000 1.128 66 R HN -0.160 nan 8.270 nan 0.000 0.448 67 V N 6.600 126.511 119.914 -0.004 0.000 2.398 67 V HA 0.446 4.568 4.120 0.004 0.000 0.286 67 V C 0.841 176.913 176.094 -0.036 0.000 1.026 67 V CA -0.807 61.494 62.300 0.002 0.000 0.868 67 V CB 1.543 33.372 31.823 0.011 0.000 0.982 67 V HN 0.831 nan 8.190 nan 0.000 0.443 68 I N 5.198 125.746 120.570 -0.037 0.000 2.752 68 I HA 0.018 4.191 4.170 0.004 0.000 0.289 68 I C 0.763 176.865 176.117 -0.025 0.000 1.197 68 I CA 0.541 61.786 61.300 -0.091 0.000 1.432 68 I CB 0.464 38.477 38.000 0.021 0.000 1.359 68 I HN 0.862 nan 8.210 nan 0.000 0.571 69 D N 4.101 124.471 120.400 -0.050 0.000 2.527 69 D HA 0.090 4.733 4.640 0.004 0.000 0.224 69 D C 0.012 176.331 176.300 0.032 0.000 1.217 69 D CA -0.292 53.708 54.000 -0.000 0.000 0.819 69 D CB 0.482 41.273 40.800 -0.016 0.000 1.061 69 D HN 0.339 nan 8.370 nan 0.000 0.515 70 R N -1.771 118.768 120.500 0.065 0.000 2.710 70 R HA 0.885 5.228 4.340 0.004 0.000 0.270 70 R C -0.658 175.766 176.300 0.207 0.000 1.021 70 R CA -0.556 55.609 56.100 0.110 0.000 0.889 70 R CB -0.220 30.125 30.300 0.076 0.000 1.243 70 R HN 0.196 nan 8.270 nan 0.000 0.464 71 A N 2.452 125.348 122.820 0.127 0.000 2.445 71 A HA 0.637 4.960 4.320 0.004 0.000 0.242 71 A C -1.728 175.721 177.584 -0.226 0.000 1.075 71 A CA -1.199 50.837 52.037 -0.001 0.000 0.777 71 A CB -0.301 18.726 19.000 0.045 0.000 1.013 71 A HN 0.814 nan 8.150 nan 0.000 0.493 72 P HA 0.250 nan 4.420 nan 0.000 0.277 72 P C -0.500 176.261 177.300 -0.898 0.000 1.271 72 P CA -0.574 61.888 63.100 -1.063 0.000 0.795 72 P CB 0.504 31.140 31.700 -1.773 0.000 1.101 73 L N 1.488 122.382 121.223 -0.548 0.000 2.418 73 L HA 0.209 4.552 4.340 0.004 0.000 0.274 73 L C -0.706 175.951 176.870 -0.354 0.000 1.135 73 L CA -0.139 54.488 54.840 -0.354 0.000 0.870 73 L CB -0.850 41.109 42.059 -0.167 0.000 1.154 73 L HN 0.257 nan 8.230 nan 0.000 0.462 74 W N 4.674 125.961 121.300 -0.020 0.000 2.381 74 W HA 0.544 5.205 4.660 0.002 0.000 0.329 74 W C -0.222 176.329 176.519 0.052 0.000 1.157 74 W CA -0.534 56.838 57.345 0.046 0.000 1.240 74 W CB 1.235 30.841 29.460 0.244 0.000 1.199 74 W HN 0.646 nan 8.180 nan 0.000 0.579 75 C N 3.225 122.678 119.300 0.255 0.000 2.397 75 C HA 0.824 5.286 4.460 0.004 0.000 0.325 75 C C 0.001 174.982 174.990 -0.014 0.000 1.201 75 C CA -0.619 58.462 59.018 0.106 0.000 1.377 75 C CB -0.845 26.921 27.740 0.044 0.000 2.038 75 C HN 0.734 nan 8.230 nan 0.000 0.457 76 A N 4.543 127.268 122.820 -0.159 0.000 2.276 76 A HA 0.550 4.872 4.320 0.004 0.000 0.300 76 A C 0.617 178.121 177.584 -0.133 0.000 1.235 76 A CA 0.022 51.870 52.037 -0.314 0.000 0.867 76 A CB 0.518 19.130 19.000 -0.647 0.000 1.137 76 A HN 1.902 nan 8.150 nan 0.000 0.527 77 V N 0.060 119.913 119.914 -0.102 0.000 3.214 77 V HA 0.170 4.293 4.120 0.004 0.000 0.330 77 V C 0.530 176.612 176.094 -0.020 0.000 1.403 77 V CA 0.502 62.791 62.300 -0.019 0.000 1.143 77 V CB -0.743 31.102 31.823 0.038 0.000 1.098 77 V HN 0.671 nan 8.190 nan 0.000 0.463 78 D N 1.765 122.130 120.400 -0.058 0.000 2.158 78 D HA -0.177 4.465 4.640 0.004 0.000 0.197 78 D C 1.779 178.072 176.300 -0.011 0.000 0.995 78 D CA 1.877 55.852 54.000 -0.041 0.000 0.846 78 D CB -0.238 40.524 40.800 -0.063 0.000 0.941 78 D HN 0.506 nan 8.370 nan 0.000 0.456 79 L N -0.566 120.665 121.223 0.014 0.000 2.554 79 L HA 0.087 4.430 4.340 0.004 0.000 0.226 79 L C 2.222 179.109 176.870 0.029 0.000 1.137 79 L CA 0.218 55.064 54.840 0.010 0.000 0.863 79 L CB 0.098 42.200 42.059 0.072 0.000 0.985 79 L HN -0.016 nan 8.230 nan 0.000 0.451 80 R N -0.417 120.113 120.500 0.050 0.000 2.580 80 R HA 0.026 4.369 4.340 0.004 0.000 0.161 80 R C 1.335 177.668 176.300 0.055 0.000 1.659 80 R CA 0.518 56.659 56.100 0.068 0.000 1.325 80 R CB -0.464 29.881 30.300 0.075 0.000 1.254 80 R HN -0.046 nan 8.270 nan 0.000 0.474 81 D N 0.142 120.575 120.400 0.055 0.000 2.117 81 D HA -0.063 4.580 4.640 0.004 0.000 0.197 81 D C 1.607 177.947 176.300 0.066 0.000 0.987 81 D CA 1.733 55.780 54.000 0.079 0.000 0.829 81 D CB -0.456 40.429 40.800 0.142 0.000 0.961 81 D HN 0.510 nan 8.370 nan 0.000 0.460 82 G N 0.118 108.938 108.800 0.034 0.000 2.421 82 G HA2 -0.334 3.629 3.960 0.004 0.000 0.216 82 G HA3 -0.334 3.629 3.960 0.004 0.000 0.216 82 G C 1.703 176.614 174.900 0.018 0.000 1.171 82 G CA 0.963 46.075 45.100 0.020 0.000 0.775 82 G HN 0.264 nan 8.290 nan 0.000 0.543 83 N N 0.728 119.434 118.700 0.011 0.000 2.104 83 N HA -0.100 4.643 4.740 0.004 0.000 0.190 83 N C 2.542 178.064 175.510 0.021 0.000 1.024 83 N CA 2.248 55.297 53.050 -0.000 0.000 0.853 83 N CB -0.564 37.917 38.487 -0.011 0.000 1.008 83 N HN 0.388 nan 8.380 nan 0.000 0.424 84 Q N -0.538 119.291 119.800 0.047 0.000 2.364 84 Q HA 0.224 4.567 4.340 0.004 0.000 0.207 84 Q C 1.893 177.922 176.000 0.048 0.000 0.970 84 Q CA 1.533 57.374 55.803 0.063 0.000 0.888 84 Q CB -0.837 27.956 28.738 0.091 0.000 0.951 84 Q HN 0.585 nan 8.270 nan 0.000 0.469 85 A N -0.607 122.237 122.820 0.041 0.000 2.308 85 A HA 0.485 4.807 4.320 0.004 0.000 0.217 85 A C 0.810 178.408 177.584 0.023 0.000 1.216 85 A CA -0.324 51.734 52.037 0.037 0.000 0.864 85 A CB 0.213 19.242 19.000 0.050 0.000 0.902 85 A HN 0.508 nan 8.150 nan 0.000 0.499 86 L N 0.013 121.244 121.223 0.014 0.000 2.395 86 L HA 0.261 4.603 4.340 0.004 0.000 0.269 86 L C 1.283 178.153 176.870 0.000 0.000 1.133 86 L CA -0.434 54.406 54.840 0.001 0.000 0.812 86 L CB 0.879 42.928 42.059 -0.016 0.000 1.125 86 L HN 0.256 nan 8.230 nan 0.000 0.452 87 I N 0.290 120.858 120.570 -0.004 0.000 2.226 87 I HA -0.178 3.995 4.170 0.004 0.000 0.245 87 I C 0.251 176.363 176.117 -0.009 0.000 1.100 87 I CA 1.463 62.760 61.300 -0.004 0.000 1.374 87 I CB -0.045 37.952 38.000 -0.005 0.000 1.057 87 I HN 0.622 nan 8.210 nan 0.000 0.413 88 D N 1.084 121.473 120.400 -0.019 0.000 2.462 88 D HA 0.308 4.951 4.640 0.004 0.000 0.245 88 D C -2.318 173.959 176.300 -0.039 0.000 1.122 88 D CA -1.282 52.702 54.000 -0.027 0.000 0.864 88 D CB 1.487 42.267 40.800 -0.033 0.000 1.098 88 D HN -0.088 nan 8.370 nan 0.000 0.541 89 P HA 0.034 nan 4.420 nan 0.000 0.268 89 P C 0.306 177.565 177.300 -0.067 0.000 1.208 89 P CA -0.023 63.054 63.100 -0.038 0.000 0.777 89 P CB 0.679 32.368 31.700 -0.019 0.000 0.875 90 M N 1.177 120.722 119.600 -0.092 0.000 2.238 90 M HA 0.068 4.551 4.480 0.004 0.000 0.350 90 M C 0.961 177.192 176.300 -0.116 0.000 1.321 90 M CA 0.203 55.423 55.300 -0.134 0.000 1.097 90 M CB 0.068 32.567 32.600 -0.169 0.000 1.713 90 M HN 0.413 nan 8.290 nan 0.000 0.455 91 S N 3.493 119.128 115.700 -0.107 0.000 2.596 91 S HA 0.178 4.650 4.470 0.004 0.000 0.260 91 S C -2.007 172.551 174.600 -0.069 0.000 1.336 91 S CA -1.122 57.040 58.200 -0.065 0.000 0.993 91 S CB 0.117 63.293 63.200 -0.041 0.000 0.923 91 S HN 0.466 nan 8.310 nan 0.000 0.567 92 P HA -0.087 nan 4.420 nan 0.000 0.216 92 P C 1.583 178.904 177.300 0.036 0.000 1.153 92 P CA 1.973 65.081 63.100 0.013 0.000 0.858 92 P CB -0.272 31.471 31.700 0.072 0.000 0.789 93 A N -0.291 122.564 122.820 0.059 0.000 1.898 93 A HA -0.202 4.121 4.320 0.004 0.000 0.216 93 A C 2.258 179.916 177.584 0.124 0.000 1.181 93 A CA 1.453 53.559 52.037 0.115 0.000 0.620 93 A CB -0.997 18.092 19.000 0.149 0.000 0.819 93 A HN 0.063 nan 8.150 nan 0.000 0.442 94 R N -0.183 120.324 120.500 0.011 0.000 2.081 94 R HA -0.090 4.252 4.340 0.004 0.000 0.235 94 R C 2.206 178.463 176.300 -0.072 0.000 1.131 94 R CA 1.552 57.594 56.100 -0.096 0.000 0.960 94 R CB -0.269 29.836 30.300 -0.324 0.000 0.856 94 R HN 0.497 nan 8.270 nan 0.000 0.436 95 K N 0.088 120.383 120.400 -0.175 0.000 2.032 95 K HA -0.199 4.124 4.320 0.004 0.000 0.209 95 K C 2.187 178.738 176.600 -0.083 0.000 1.048 95 K CA 1.331 57.400 56.287 -0.364 0.000 0.927 95 K CB -0.159 31.747 32.500 -0.990 0.000 0.712 95 K HN -0.075 nan 8.250 nan 0.000 0.441 96 R N 1.595 122.165 120.500 0.117 0.000 2.081 96 R HA -0.118 4.225 4.340 0.004 0.000 0.235 96 R C 2.130 178.601 176.300 0.286 0.000 1.131 96 R CA 1.530 57.830 56.100 0.333 0.000 0.960 96 R CB -0.342 30.126 30.300 0.280 0.000 0.856 96 R HN -0.009 nan 8.270 nan 0.000 0.436 97 R N -0.320 120.311 120.500 0.218 0.000 2.081 97 R HA -0.080 4.263 4.340 0.004 0.000 0.235 97 R C 2.068 178.476 176.300 0.181 0.000 1.131 97 R CA 1.989 58.216 56.100 0.212 0.000 0.960 97 R CB -0.572 29.916 30.300 0.314 0.000 0.856 97 R HN 0.302 nan 8.270 nan 0.000 0.436 98 M N -0.551 119.143 119.600 0.156 0.000 2.086 98 M HA -0.057 4.425 4.480 0.004 0.000 0.261 98 M C 1.766 178.154 176.300 0.147 0.000 1.067 98 M CA 1.604 56.973 55.300 0.114 0.000 1.116 98 M CB -0.733 31.900 32.600 0.056 0.000 1.348 98 M HN 0.247 nan 8.290 nan 0.000 0.407 99 F N 1.047 121.058 119.950 0.101 0.000 2.091 99 F HA -0.273 4.257 4.527 0.006 0.000 0.299 99 F C 1.758 177.618 175.800 0.100 0.000 1.103 99 F CA 2.374 60.459 58.000 0.142 0.000 1.228 99 F CB -0.625 38.550 39.000 0.292 0.000 0.984 99 F HN 0.242 nan 8.300 nan 0.000 0.477 100 D N 0.210 120.696 120.400 0.143 0.000 2.144 100 D HA -0.165 4.478 4.640 0.004 0.000 0.199 100 D C 2.238 178.510 176.300 -0.047 0.000 0.984 100 D CA 1.327 55.344 54.000 0.028 0.000 0.834 100 D CB -0.661 40.208 40.800 0.115 0.000 0.955 100 D HN 0.350 nan 8.370 nan 0.000 0.465 101 L N 0.633 121.856 121.223 -0.001 0.000 2.017 101 L HA -0.120 4.222 4.340 0.004 0.000 0.208 101 L C 2.157 179.001 176.870 -0.042 0.000 1.073 101 L CA 1.447 56.280 54.840 -0.011 0.000 0.745 101 L CB -0.583 41.494 42.059 0.031 0.000 0.894 101 L HN -0.008 nan 8.230 nan 0.000 0.432 102 L N -1.561 119.624 121.223 -0.062 0.000 2.046 102 L HA -0.210 4.132 4.340 0.004 0.000 0.208 102 L C 2.448 179.296 176.870 -0.037 0.000 1.077 102 L CA 1.101 55.935 54.840 -0.010 0.000 0.747 102 L CB -0.705 41.280 42.059 -0.122 0.000 0.896 102 L HN 0.144 nan 8.230 nan 0.000 0.432 103 V N -0.276 119.491 119.914 -0.246 0.000 2.343 103 V HA -0.284 3.839 4.120 0.004 0.000 0.247 103 V C 2.643 178.641 176.094 -0.161 0.000 1.051 103 V CA 1.785 63.935 62.300 -0.249 0.000 1.036 103 V CB -0.578 31.024 31.823 -0.368 0.000 0.654 103 V HN 0.400 nan 8.190 nan 0.000 0.451 104 R N -0.648 119.771 120.500 -0.136 0.000 2.115 104 R HA -0.069 4.274 4.340 0.004 0.000 0.230 104 R C 2.259 178.459 176.300 -0.167 0.000 1.111 104 R CA 1.423 57.450 56.100 -0.122 0.000 0.976 104 R CB -0.190 30.058 30.300 -0.088 0.000 0.870 104 R HN 0.436 nan 8.270 nan 0.000 0.445 105 M N -1.552 117.935 119.600 -0.188 0.000 2.374 105 M HA 0.047 4.529 4.480 0.004 0.000 0.264 105 M C 1.036 177.055 176.300 -0.469 0.000 1.067 105 M CA 1.429 56.528 55.300 -0.335 0.000 1.103 105 M CB 0.603 33.011 32.600 -0.320 0.000 1.402 105 M HN 0.512 nan 8.290 nan 0.000 0.444 106 G N -0.858 107.721 108.800 -0.368 0.000 2.175 106 G HA2 -0.200 3.762 3.960 0.004 0.000 0.182 106 G HA3 -0.200 3.762 3.960 0.004 0.000 0.182 106 G C -0.360 174.316 174.900 -0.374 0.000 1.003 106 G CA -0.794 44.091 45.100 -0.358 0.000 0.666 106 G HN 0.388 nan 8.290 nan 0.000 0.506 107 Y N 0.962 121.170 120.300 -0.154 0.000 2.511 107 Y HA 0.415 4.969 4.550 0.006 0.000 0.332 107 Y C 1.600 177.455 175.900 -0.074 0.000 1.177 107 Y CA 0.204 58.249 58.100 -0.091 0.000 1.422 107 Y CB 0.861 39.251 38.460 -0.118 0.000 1.271 107 Y HN -0.089 nan 8.280 nan 0.000 0.550 108 K N 1.751 122.227 120.400 0.126 0.000 2.360 108 K HA 0.173 4.496 4.320 0.004 0.000 0.196 108 K C -0.446 176.193 176.600 0.065 0.000 1.049 108 K CA 0.299 56.621 56.287 0.058 0.000 1.049 108 K CB 0.697 33.215 32.500 0.031 0.000 0.881 108 K HN 0.724 nan 8.250 nan 0.000 0.542 109 E N 0.882 121.145 120.200 0.105 0.000 2.241 109 E HA 0.451 4.804 4.350 0.004 0.000 0.263 109 E C -0.908 175.740 176.600 0.081 0.000 0.882 109 E CA -0.349 56.097 56.400 0.076 0.000 0.769 109 E CB 2.219 31.953 29.700 0.056 0.000 1.185 109 E HN -0.047 nan 8.360 nan 0.000 0.415 110 I N 2.055 122.677 120.570 0.088 0.000 2.512 110 I HA 0.163 4.335 4.170 0.004 0.000 0.287 110 I C -0.392 175.805 176.117 0.134 0.000 1.069 110 I CA -0.564 60.795 61.300 0.099 0.000 1.056 110 I CB 2.190 40.281 38.000 0.153 0.000 1.229 110 I HN 0.451 nan 8.210 nan 0.000 0.429 111 E N 5.401 125.664 120.200 0.106 0.000 2.052 111 E HA 0.177 4.530 4.350 0.004 0.000 0.283 111 E C 0.744 177.439 176.600 0.159 0.000 1.071 111 E CA -0.326 56.148 56.400 0.123 0.000 0.851 111 E CB 1.075 30.840 29.700 0.109 0.000 1.066 111 E HN 0.610 nan 8.360 nan 0.000 0.396 112 V N 1.647 121.676 119.914 0.191 0.000 3.406 112 V HA 0.462 4.585 4.120 0.004 0.000 0.263 112 V C 0.742 176.996 176.094 0.267 0.000 1.172 112 V CA 0.744 63.209 62.300 0.275 0.000 1.140 112 V CB -0.314 31.651 31.823 0.236 0.000 0.784 112 V HN 0.640 nan 8.190 nan 0.000 0.467 113 G N -0.729 108.194 108.800 0.206 0.000 2.327 113 G HA2 0.311 4.274 3.960 0.004 0.000 0.291 113 G HA3 0.311 4.274 3.960 0.004 0.000 0.291 113 G C -1.389 173.683 174.900 0.286 0.000 1.290 113 G CA -0.315 44.921 45.100 0.226 0.000 0.857 113 G HN 0.188 nan 8.290 nan 0.000 0.520 114 F N 2.650 122.670 119.950 0.117 0.000 2.542 114 F HA 0.375 4.905 4.527 0.005 0.000 0.323 114 F C -1.370 174.515 175.800 0.143 0.000 1.411 114 F CA -2.364 55.711 58.000 0.125 0.000 1.124 114 F CB 1.872 40.941 39.000 0.115 0.000 1.331 114 F HN 0.249 nan 8.300 nan 0.000 0.560 115 P HA -0.158 nan 4.420 nan 0.000 0.223 115 P C 1.407 178.860 177.300 0.255 0.000 1.151 115 P CA 1.205 64.450 63.100 0.243 0.000 0.787 115 P CB 0.079 31.865 31.700 0.143 0.000 0.788 116 S N -1.046 114.749 115.700 0.158 0.000 2.527 116 S HA 0.221 4.693 4.470 0.004 0.000 0.222 116 S C 1.824 176.354 174.600 -0.117 0.000 0.985 116 S CA 0.544 58.794 58.200 0.082 0.000 0.921 116 S CB -0.627 62.643 63.200 0.117 0.000 0.772 116 S HN 0.130 nan 8.310 nan 0.000 0.529 117 A N 0.358 122.970 122.820 -0.347 0.000 2.324 117 A HA 0.593 4.915 4.320 0.004 0.000 0.220 117 A C 0.848 178.278 177.584 -0.256 0.000 1.209 117 A CA 0.220 51.958 52.037 -0.498 0.000 0.918 117 A CB 0.336 18.569 19.000 -1.278 0.000 0.959 117 A HN 0.487 nan 8.150 nan 0.000 0.507 118 S N -0.668 114.963 115.700 -0.116 0.000 2.736 118 S HA 0.368 4.841 4.470 0.004 0.000 0.285 118 S C 0.325 174.969 174.600 0.073 0.000 1.163 118 S CA -0.360 57.835 58.200 -0.010 0.000 1.025 118 S CB 1.531 64.752 63.200 0.036 0.000 1.030 118 S HN 0.226 nan 8.310 nan 0.000 0.486 119 Q N 3.338 123.165 119.800 0.045 0.000 2.124 119 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 119 Q C 1.929 178.016 176.000 0.144 0.000 0.977 119 Q CA 3.010 58.855 55.803 0.071 0.000 0.850 119 Q CB -0.638 28.102 28.738 0.003 0.000 0.901 119 Q HN 0.930 nan 8.270 nan 0.000 0.429 120 T N -2.240 112.378 114.554 0.107 0.000 2.788 120 T HA -0.127 4.226 4.350 0.004 0.000 0.268 120 T C 1.285 176.088 174.700 0.171 0.000 1.044 120 T CA 1.335 63.506 62.100 0.118 0.000 1.139 120 T CB -0.425 68.483 68.868 0.066 0.000 0.867 120 T HN 0.186 nan 8.240 nan 0.000 0.454 121 D N 0.499 121.003 120.400 0.173 0.000 2.117 121 D HA 0.021 4.664 4.640 0.004 0.000 0.197 121 D C 1.542 177.987 176.300 0.243 0.000 0.987 121 D CA 0.607 54.738 54.000 0.218 0.000 0.829 121 D CB -0.619 40.304 40.800 0.204 0.000 0.961 121 D HN 0.430 nan 8.370 nan 0.000 0.460 122 F N 1.503 121.510 119.950 0.095 0.000 2.091 122 F HA -0.229 4.301 4.527 0.005 0.000 0.299 122 F C 1.832 177.669 175.800 0.062 0.000 1.103 122 F CA 1.520 59.561 58.000 0.068 0.000 1.228 122 F CB 0.108 39.133 39.000 0.043 0.000 0.984 122 F HN -0.148 nan 8.300 nan 0.000 0.477 123 D N -0.364 120.240 120.400 0.340 0.000 2.178 123 D HA -0.186 4.457 4.640 0.004 0.000 0.202 123 D C 2.005 178.383 176.300 0.130 0.000 0.974 123 D CA 1.028 55.166 54.000 0.230 0.000 0.841 123 D CB -0.630 40.292 40.800 0.203 0.000 0.953 123 D HN 0.327 nan 8.370 nan 0.000 0.478 124 F N 1.625 121.577 119.950 0.003 0.000 2.102 124 F HA -0.201 4.328 4.527 0.004 0.000 0.298 124 F C 2.143 177.866 175.800 -0.129 0.000 1.105 124 F CA 0.952 58.919 58.000 -0.054 0.000 1.239 124 F CB -0.431 38.545 39.000 -0.040 0.000 0.991 124 F HN -0.218 nan 8.300 nan 0.000 0.474 125 V N 1.133 120.882 119.914 -0.275 0.000 2.343 125 V HA -0.290 3.832 4.120 0.004 0.000 0.247 125 V C 2.649 178.500 176.094 -0.405 0.000 1.051 125 V CA 1.925 63.975 62.300 -0.417 0.000 1.036 125 V CB -0.746 30.900 31.823 -0.296 0.000 0.654 125 V HN 0.228 nan 8.190 nan 0.000 0.451 126 R N 0.233 120.539 120.500 -0.323 0.000 2.073 126 R HA -0.137 4.205 4.340 0.004 0.000 0.234 126 R C 2.397 178.576 176.300 -0.201 0.000 1.134 126 R CA 1.573 57.537 56.100 -0.227 0.000 0.952 126 R CB -1.039 29.198 30.300 -0.106 0.000 0.850 126 R HN 0.626 nan 8.270 nan 0.000 0.433 127 E N 1.487 121.562 120.200 -0.209 0.000 2.023 127 E HA -0.141 4.211 4.350 0.004 0.000 0.196 127 E C 2.099 178.530 176.600 -0.281 0.000 1.003 127 E CA 1.577 57.862 56.400 -0.190 0.000 0.809 127 E CB -0.469 29.151 29.700 -0.134 0.000 0.755 127 E HN 0.588 nan 8.360 nan 0.000 0.449 128 I N -1.762 118.501 120.570 -0.512 0.000 2.361 128 I HA -0.122 4.050 4.170 0.004 0.000 0.251 128 I C 2.565 178.481 176.117 -0.335 0.000 1.133 128 I CA 1.742 62.724 61.300 -0.531 0.000 1.413 128 I CB -0.510 36.909 38.000 -0.969 0.000 1.073 128 I HN 0.188 nan 8.210 nan 0.000 0.424 129 I N 1.485 121.875 120.570 -0.300 0.000 2.233 129 I HA -0.187 3.986 4.170 0.004 0.000 0.243 129 I C 2.595 178.630 176.117 -0.135 0.000 1.093 129 I CA 1.522 62.702 61.300 -0.200 0.000 1.380 129 I CB -0.375 37.509 38.000 -0.193 0.000 1.067 129 I HN 0.226 nan 8.210 nan 0.000 0.413 130 E N 0.377 120.502 120.200 -0.125 0.000 2.208 130 E HA -0.193 4.159 4.350 0.004 0.000 0.193 130 E C 1.732 178.295 176.600 -0.061 0.000 0.988 130 E CA 0.727 57.082 56.400 -0.075 0.000 0.828 130 E CB 0.012 29.679 29.700 -0.055 0.000 0.763 130 E HN 0.563 nan 8.360 nan 0.000 0.478 131 Q N -0.322 119.431 119.800 -0.078 0.000 2.320 131 Q HA 0.108 4.451 4.340 0.004 0.000 0.201 131 Q C 0.556 176.530 176.000 -0.042 0.000 0.910 131 Q CA 0.249 56.021 55.803 -0.051 0.000 0.946 131 Q CB 0.921 29.630 28.738 -0.049 0.000 1.062 131 Q HN 0.308 nan 8.270 nan 0.000 0.503 132 G N 1.249 110.016 108.800 -0.055 0.000 2.323 132 G HA2 -0.327 3.636 3.960 0.004 0.000 0.292 132 G HA3 -0.327 3.636 3.960 0.004 0.000 0.292 132 G C 0.595 175.488 174.900 -0.012 0.000 1.040 132 G CA 0.349 45.427 45.100 -0.036 0.000 0.942 132 G HN 0.468 nan 8.290 nan 0.000 0.506 133 A N -0.938 121.867 122.820 -0.024 0.000 2.218 133 A HA 0.568 4.890 4.320 0.004 0.000 0.209 133 A C 1.102 178.794 177.584 0.181 0.000 1.168 133 A CA 0.527 52.600 52.037 0.059 0.000 0.804 133 A CB 0.146 19.155 19.000 0.016 0.000 0.834 133 A HN 0.747 nan 8.150 nan 0.000 0.482 134 I N 1.745 122.373 120.570 0.096 0.000 2.297 134 I HA 0.254 4.426 4.170 0.004 0.000 0.291 134 I C -2.336 173.828 176.117 0.077 0.000 1.033 134 I CA -2.069 59.327 61.300 0.161 0.000 1.253 134 I CB 1.177 39.223 38.000 0.077 0.000 1.396 134 I HN 0.007 nan 8.210 nan 0.000 0.476 135 P HA 0.015 nan 4.420 nan 0.000 0.268 135 P C 0.308 177.609 177.300 0.001 0.000 1.208 135 P CA -0.187 62.923 63.100 0.017 0.000 0.777 135 P CB 0.694 32.391 31.700 -0.005 0.000 0.875 136 D N 0.729 121.122 120.400 -0.012 0.000 2.310 136 D HA -0.129 4.513 4.640 0.004 0.000 0.212 136 D C 0.630 176.915 176.300 -0.025 0.000 0.965 136 D CA 1.119 55.106 54.000 -0.022 0.000 0.879 136 D CB 0.019 40.805 40.800 -0.024 0.000 0.921 136 D HN 0.545 nan 8.370 nan 0.000 0.510 137 D N -0.158 120.228 120.400 -0.022 0.000 2.340 137 D HA -0.005 4.638 4.640 0.004 0.000 0.217 137 D C 0.315 176.604 176.300 -0.018 0.000 1.081 137 D CA -0.093 53.892 54.000 -0.024 0.000 0.842 137 D CB 0.196 40.980 40.800 -0.027 0.000 0.934 137 D HN -0.115 nan 8.370 nan 0.000 0.511 138 V N 0.635 120.543 119.914 -0.009 0.000 2.459 138 V HA 0.386 4.509 4.120 0.004 0.000 0.295 138 V C -0.006 176.095 176.094 0.012 0.000 1.029 138 V CA -0.511 61.794 62.300 0.008 0.000 0.874 138 V CB 1.871 33.706 31.823 0.019 0.000 0.985 138 V HN 0.034 nan 8.190 nan 0.000 0.438 139 T N 6.218 120.780 114.554 0.013 0.000 2.772 139 T HA 0.528 4.881 4.350 0.004 0.000 0.288 139 T C 0.013 174.731 174.700 0.029 0.000 0.994 139 T CA -0.178 61.917 62.100 -0.007 0.000 0.951 139 T CB 0.641 69.491 68.868 -0.030 0.000 0.933 139 T HN 0.623 nan 8.240 nan 0.000 0.447 140 I N 1.477 122.063 120.570 0.027 0.000 2.779 140 I HA 0.513 4.685 4.170 0.004 0.000 0.285 140 I C -0.005 176.130 176.117 0.029 0.000 1.134 140 I CA -0.616 60.719 61.300 0.059 0.000 1.398 140 I CB 0.693 38.703 38.000 0.016 0.000 1.404 140 I HN 0.533 nan 8.210 nan 0.000 0.587 141 Q N 5.012 124.852 119.800 0.066 0.000 2.375 141 Q HA 0.695 5.037 4.340 0.004 0.000 0.271 141 Q C -1.610 174.453 176.000 0.106 0.000 1.074 141 Q CA -0.927 54.921 55.803 0.075 0.000 0.808 141 Q CB 2.511 31.294 28.738 0.075 0.000 1.327 141 Q HN 0.790 nan 8.270 nan 0.000 0.441 142 V N 1.432 121.420 119.914 0.123 0.000 2.656 142 V HA 0.635 4.757 4.120 0.004 0.000 0.307 142 V C -0.981 175.227 176.094 0.191 0.000 1.051 142 V CA -1.108 61.280 62.300 0.148 0.000 0.893 142 V CB 1.461 33.352 31.823 0.113 0.000 0.999 142 V HN 0.806 nan 8.190 nan 0.000 0.426 143 L N 3.265 124.585 121.223 0.162 0.000 2.350 143 L HA 0.858 5.201 4.340 0.004 0.000 0.275 143 L C 0.218 177.250 176.870 0.269 0.000 1.099 143 L CA 0.888 55.748 54.840 0.034 0.000 0.808 143 L CB 1.646 43.491 42.059 -0.356 0.000 1.149 143 L HN 1.134 nan 8.230 nan 0.000 0.442 144 T N 3.111 117.846 114.554 0.301 0.000 2.923 144 T HA 0.393 4.745 4.350 0.004 0.000 0.311 144 T C -0.618 174.285 174.700 0.339 0.000 1.183 144 T CA -0.540 61.850 62.100 0.483 0.000 1.020 144 T CB 1.103 70.187 68.868 0.360 0.000 1.165 144 T HN 0.749 nan 8.240 nan 0.000 0.482 145 Q N 0.992 120.974 119.800 0.304 0.000 2.414 145 Q HA 0.287 4.630 4.340 0.004 0.000 0.206 145 Q C 0.728 176.753 176.000 0.043 0.000 1.058 145 Q CA -0.605 55.160 55.803 -0.063 0.000 1.025 145 Q CB 0.524 29.254 28.738 -0.013 0.000 1.196 145 Q HN 0.777 nan 8.270 nan 0.000 0.586 146 C N 0.251 119.550 119.300 -0.001 0.000 2.696 146 C HA 0.121 4.584 4.460 0.004 0.000 0.264 146 C C 0.403 175.401 174.990 0.014 0.000 1.288 146 C CA -0.268 58.773 59.018 0.037 0.000 1.717 146 C CB -0.715 27.059 27.740 0.056 0.000 1.893 146 C HN 0.548 nan 8.230 nan 0.000 0.577 147 R N 2.378 122.893 120.500 0.026 0.000 2.502 147 R HA 0.060 4.403 4.340 0.004 0.000 0.292 147 R C -1.368 174.941 176.300 0.016 0.000 0.998 147 R CA -0.478 55.635 56.100 0.021 0.000 1.056 147 R CB 0.057 30.375 30.300 0.031 0.000 0.939 147 R HN 0.249 nan 8.270 nan 0.000 0.411 148 P HA -0.250 nan 4.420 nan 0.000 0.216 148 P C 0.841 178.143 177.300 0.003 0.000 1.150 148 P CA 1.433 64.521 63.100 -0.019 0.000 0.837 148 P CB 0.140 31.819 31.700 -0.034 0.000 0.786 149 E N 0.622 120.830 120.200 0.014 0.000 2.152 149 E HA -0.109 4.244 4.350 0.004 0.000 0.192 149 E C 2.197 178.828 176.600 0.053 0.000 0.983 149 E CA 0.850 57.266 56.400 0.026 0.000 0.818 149 E CB -1.245 28.465 29.700 0.016 0.000 0.758 149 E HN 0.288 nan 8.360 nan 0.000 0.467 150 L N 0.506 121.764 121.223 0.058 0.000 2.093 150 L HA -0.071 4.272 4.340 0.004 0.000 0.208 150 L C 2.780 179.734 176.870 0.140 0.000 1.085 150 L CA 0.887 55.780 54.840 0.089 0.000 0.755 150 L CB -0.412 41.697 42.059 0.085 0.000 0.904 150 L HN 0.042 nan 8.230 nan 0.000 0.435 151 I N -0.234 120.412 120.570 0.128 0.000 2.252 151 I HA -0.258 3.914 4.170 0.004 0.000 0.245 151 I C 2.467 178.735 176.117 0.252 0.000 1.102 151 I CA 1.244 62.658 61.300 0.191 0.000 1.385 151 I CB -0.266 37.794 38.000 0.099 0.000 1.064 151 I HN 0.271 nan 8.210 nan 0.000 0.414 152 E N 0.558 120.839 120.200 0.135 0.000 2.058 152 E HA -0.293 4.060 4.350 0.004 0.000 0.194 152 E C 2.288 179.018 176.600 0.218 0.000 0.997 152 E CA 1.275 57.759 56.400 0.139 0.000 0.801 152 E CB -0.167 29.578 29.700 0.075 0.000 0.746 152 E HN 0.326 nan 8.360 nan 0.000 0.450 153 R N 0.371 120.988 120.500 0.195 0.000 2.120 153 R HA -0.113 4.229 4.340 0.004 0.000 0.234 153 R C 2.163 178.641 176.300 0.297 0.000 1.123 153 R CA 1.704 57.952 56.100 0.247 0.000 0.975 153 R CB -0.090 30.321 30.300 0.185 0.000 0.866 153 R HN 0.081 nan 8.270 nan 0.000 0.446 154 T N 0.175 114.874 114.554 0.242 0.000 2.737 154 T HA -0.098 4.255 4.350 0.004 0.000 0.265 154 T C 1.301 176.025 174.700 0.040 0.000 1.038 154 T CA 1.449 63.645 62.100 0.160 0.000 1.144 154 T CB -0.280 68.686 68.868 0.162 0.000 0.866 154 T HN 0.133 nan 8.240 nan 0.000 0.434 155 F N 1.791 121.696 119.950 -0.075 0.000 2.134 155 F HA -0.085 4.445 4.527 0.005 0.000 0.299 155 F C 2.717 178.333 175.800 -0.306 0.000 1.097 155 F CA 1.068 58.889 58.000 -0.299 0.000 1.264 155 F CB -0.632 38.069 39.000 -0.498 0.000 1.001 155 F HN 0.181 nan 8.300 nan 0.000 0.479 156 Q N -0.193 119.664 119.800 0.094 0.000 2.084 156 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 156 Q C 2.509 178.537 176.000 0.048 0.000 0.978 156 Q CA 1.464 57.358 55.803 0.151 0.000 0.844 156 Q CB -0.526 28.410 28.738 0.329 0.000 0.898 156 Q HN 0.438 nan 8.270 nan 0.000 0.426 157 A N 0.107 122.877 122.820 -0.083 0.000 1.978 157 A HA -0.183 4.139 4.320 0.004 0.000 0.220 157 A C 1.992 179.369 177.584 -0.344 0.000 1.170 157 A CA 1.235 52.904 52.037 -0.614 0.000 0.636 157 A CB -0.590 18.024 19.000 -0.642 0.000 0.810 157 A HN 0.508 nan 8.150 nan 0.000 0.448 158 C N 0.053 119.258 119.300 -0.157 0.000 2.673 158 C HA 0.299 4.762 4.460 0.004 0.000 0.274 158 C C 1.495 176.438 174.990 -0.078 0.000 1.276 158 C CA -0.285 58.672 59.018 -0.103 0.000 1.701 158 C CB -1.913 25.841 27.740 0.023 0.000 1.836 158 C HN 0.546 nan 8.230 nan 0.000 0.596 159 S N 0.467 116.131 115.700 -0.059 0.000 2.575 159 S HA 0.366 4.839 4.470 0.004 0.000 0.295 159 S C 1.380 175.978 174.600 -0.004 0.000 1.267 159 S CA 1.485 59.698 58.200 0.022 0.000 1.074 159 S CB -0.015 63.253 63.200 0.113 0.000 0.829 159 S HN 1.106 nan 8.310 nan 0.000 0.497 160 G N 3.055 111.861 108.800 0.011 0.000 2.217 160 G HA2 -0.158 3.805 3.960 0.004 0.000 0.246 160 G HA3 -0.158 3.805 3.960 0.004 0.000 0.246 160 G C 0.317 175.154 174.900 -0.105 0.000 0.990 160 G CA 0.040 45.121 45.100 -0.031 0.000 0.627 160 G HN 1.554 nan 8.290 nan 0.000 0.522 161 A N 1.401 124.116 122.820 -0.174 0.000 2.511 161 A HA 0.593 4.916 4.320 0.004 0.000 0.242 161 A C 0.110 177.536 177.584 -0.262 0.000 1.069 161 A CA 0.072 51.973 52.037 -0.227 0.000 0.763 161 A CB 0.505 19.332 19.000 -0.288 0.000 1.001 161 A HN 0.195 nan 8.150 nan 0.000 0.498 162 P HA -0.083 nan 4.420 nan 0.000 0.218 162 P C 0.212 177.353 177.300 -0.265 0.000 1.149 162 P CA 1.264 64.249 63.100 -0.191 0.000 0.817 162 P CB 0.079 31.705 31.700 -0.124 0.000 0.785 163 R N -1.109 119.214 120.500 -0.296 0.000 2.692 163 R HA 0.775 5.118 4.340 0.004 0.000 0.269 163 R C -2.065 174.035 176.300 -0.334 0.000 1.030 163 R CA -0.967 54.929 56.100 -0.340 0.000 0.882 163 R CB 1.252 31.428 30.300 -0.207 0.000 1.250 163 R HN -0.078 nan 8.270 nan 0.000 0.465 164 A N 2.189 124.800 122.820 -0.349 0.000 2.594 164 A HA 0.577 4.899 4.320 0.004 0.000 0.296 164 A C -1.414 176.100 177.584 -0.116 0.000 1.061 164 A CA -0.866 51.041 52.037 -0.216 0.000 0.689 164 A CB 1.485 20.335 19.000 -0.251 0.000 1.280 164 A HN 0.622 nan 8.150 nan 0.000 0.406 165 I N 1.639 122.180 120.570 -0.050 0.000 2.321 165 I HA 0.380 4.552 4.170 0.004 0.000 0.291 165 I C -0.512 175.639 176.117 0.058 0.000 0.998 165 I CA -0.796 60.492 61.300 -0.021 0.000 1.227 165 I CB 1.813 39.810 38.000 -0.004 0.000 1.368 165 I HN 0.330 nan 8.210 nan 0.000 0.466 166 V N 6.402 126.368 119.914 0.087 0.000 2.348 166 V HA 0.124 4.247 4.120 0.004 0.000 0.270 166 V C 0.133 176.511 176.094 0.472 0.000 1.037 166 V CA -0.448 61.993 62.300 0.235 0.000 0.872 166 V CB 0.527 32.452 31.823 0.170 0.000 1.002 166 V HN 0.647 nan 8.190 nan 0.000 0.464 167 H N 6.653 125.879 119.070 0.260 0.000 2.741 167 H HA 0.478 5.037 4.556 0.005 0.000 0.282 167 H C -0.738 174.784 175.328 0.323 0.000 1.122 167 H CA -0.864 55.306 56.048 0.204 0.000 1.293 167 H CB 0.508 30.316 29.762 0.077 0.000 1.415 167 H HN 0.630 nan 8.280 nan 0.000 0.472 168 F N 4.473 124.655 119.950 0.386 0.000 2.470 168 F HA 0.525 5.054 4.527 0.005 0.000 0.329 168 F C -1.504 174.482 175.800 0.311 0.000 1.072 168 F CA -1.148 57.016 58.000 0.273 0.000 0.989 168 F CB 0.855 40.013 39.000 0.263 0.000 1.193 168 F HN 0.375 nan 8.300 nan 0.000 0.481 169 Y N 0.292 120.674 120.300 0.136 0.000 2.609 169 Y HA 0.669 5.221 4.550 0.005 0.000 0.336 169 Y C -1.904 174.080 175.900 0.141 0.000 1.129 169 Y CA -1.620 56.459 58.100 -0.035 0.000 1.040 169 Y CB 1.429 39.742 38.460 -0.244 0.000 1.310 169 Y HN 0.922 nan 8.280 nan 0.000 0.460 170 N N 0.280 119.089 118.700 0.181 0.000 2.591 170 N HA 0.326 5.069 4.740 0.004 0.000 0.263 170 N C -1.763 173.865 175.510 0.196 0.000 1.308 170 N CA -0.731 52.384 53.050 0.109 0.000 0.837 170 N CB 1.977 40.490 38.487 0.044 0.000 1.548 170 N HN 0.630 nan 8.380 nan 0.000 0.493 171 S N -0.024 115.798 115.700 0.203 0.000 2.531 171 S HA 0.284 4.757 4.470 0.004 0.000 0.279 171 S C 1.021 175.719 174.600 0.164 0.000 1.305 171 S CA -0.091 58.260 58.200 0.251 0.000 1.058 171 S CB 0.399 63.860 63.200 0.435 0.000 0.899 171 S HN 0.720 nan 8.310 nan 0.000 0.493 172 T N -1.664 113.014 114.554 0.208 0.000 3.043 172 T HA 0.156 4.509 4.350 0.004 0.000 0.272 172 T C 0.688 175.541 174.700 0.254 0.000 0.990 172 T CA -0.288 61.966 62.100 0.257 0.000 0.897 172 T CB -0.125 68.908 68.868 0.276 0.000 1.111 172 T HN 0.561 nan 8.240 nan 0.000 0.529 173 S N 1.065 116.885 115.700 0.200 0.000 2.579 173 S HA 0.347 4.819 4.470 0.004 0.000 0.275 173 S C 1.440 176.098 174.600 0.098 0.000 1.345 173 S CA -0.761 57.523 58.200 0.140 0.000 1.031 173 S CB 0.249 63.522 63.200 0.121 0.000 0.892 173 S HN 0.276 nan 8.310 nan 0.000 0.529 174 I N 1.032 121.624 120.570 0.036 0.000 2.113 174 I HA -0.242 3.931 4.170 0.004 0.000 0.242 174 I C 2.449 178.577 176.117 0.018 0.000 1.064 174 I CA 1.561 62.855 61.300 -0.009 0.000 1.320 174 I CB -0.554 37.416 38.000 -0.050 0.000 1.028 174 I HN 0.638 nan 8.210 nan 0.000 0.406 175 L N 0.445 121.685 121.223 0.029 0.000 1.994 175 L HA -0.243 4.100 4.340 0.004 0.000 0.208 175 L C 2.541 179.453 176.870 0.071 0.000 1.071 175 L CA 1.883 56.743 54.840 0.034 0.000 0.745 175 L CB -0.820 41.257 42.059 0.030 0.000 0.892 175 L HN 0.251 nan 8.230 nan 0.000 0.431 176 Q N -0.693 119.181 119.800 0.125 0.000 2.124 176 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 176 Q C 2.276 178.467 176.000 0.319 0.000 0.977 176 Q CA 1.556 57.482 55.803 0.205 0.000 0.850 176 Q CB -0.181 28.748 28.738 0.318 0.000 0.901 176 Q HN 0.570 nan 8.270 nan 0.000 0.429 177 R N 0.363 121.021 120.500 0.263 0.000 2.105 177 R HA -0.145 4.197 4.340 0.004 0.000 0.239 177 R C 2.341 178.734 176.300 0.155 0.000 1.135 177 R CA 1.261 57.496 56.100 0.225 0.000 0.967 177 R CB -0.265 30.078 30.300 0.072 0.000 0.861 177 R HN 0.174 nan 8.270 nan 0.000 0.442 178 R N 0.825 121.377 120.500 0.086 0.000 2.055 178 R HA -0.093 4.250 4.340 0.004 0.000 0.228 178 R C 2.241 178.563 176.300 0.036 0.000 1.143 178 R CA 1.805 57.932 56.100 0.044 0.000 0.945 178 R CB 0.001 30.309 30.300 0.013 0.000 0.841 178 R HN 0.244 nan 8.270 nan 0.000 0.429 179 V N -2.232 117.696 119.914 0.022 0.000 3.307 179 V HA 0.107 4.229 4.120 0.004 0.000 0.253 179 V C 1.702 177.760 176.094 -0.060 0.000 1.149 179 V CA 0.446 62.738 62.300 -0.013 0.000 1.112 179 V CB 0.699 32.512 31.823 -0.017 0.000 0.777 179 V HN 0.094 nan 8.190 nan 0.000 0.464 180 V N -0.247 119.607 119.914 -0.100 0.000 2.436 180 V HA 0.143 4.266 4.120 0.004 0.000 0.240 180 V C 2.209 178.032 176.094 -0.451 0.000 1.040 180 V CA 2.032 64.135 62.300 -0.330 0.000 1.052 180 V CB -0.564 30.966 31.823 -0.487 0.000 0.707 180 V HN 0.492 nan 8.190 nan 0.000 0.469 181 F N -0.437 119.532 119.950 0.031 0.000 2.656 181 F HA 0.321 4.850 4.527 0.004 0.000 0.291 181 F C 1.249 177.061 175.800 0.020 0.000 1.122 181 F CA -0.219 57.800 58.000 0.031 0.000 1.427 181 F CB -0.084 38.942 39.000 0.044 0.000 1.125 181 F HN -0.063 nan 8.300 nan 0.000 0.583 182 R N 0.310 120.899 120.500 0.147 0.000 3.251 182 R HA -0.141 4.202 4.340 0.004 0.000 0.249 182 R C -0.447 175.911 176.300 0.098 0.000 0.949 182 R CA 0.350 56.502 56.100 0.088 0.000 0.645 182 R CB -2.205 28.123 30.300 0.047 0.000 1.065 182 R HN 0.266 nan 8.270 nan 0.000 0.452 183 A N 0.896 123.788 122.820 0.120 0.000 2.423 183 A HA 0.612 4.935 4.320 0.004 0.000 0.304 183 A C 0.019 177.623 177.584 0.033 0.000 1.104 183 A CA -0.784 51.304 52.037 0.085 0.000 0.757 183 A CB 1.141 20.209 19.000 0.113 0.000 1.313 183 A HN 0.384 nan 8.150 nan 0.000 0.423 184 N N 0.215 118.922 118.700 0.011 0.000 2.405 184 N HA 0.266 5.009 4.740 0.004 0.000 0.269 184 N C 0.558 176.046 175.510 -0.037 0.000 1.249 184 N CA -0.471 52.566 53.050 -0.023 0.000 0.974 184 N CB 0.284 38.762 38.487 -0.016 0.000 1.204 184 N HN 0.606 nan 8.380 nan 0.000 0.565 185 R N -0.796 119.651 120.500 -0.090 0.000 2.091 185 R HA -0.082 4.260 4.340 0.004 0.000 0.238 185 R C 1.950 178.324 176.300 0.123 0.000 1.136 185 R CA 1.883 57.929 56.100 -0.090 0.000 0.959 185 R CB -0.729 29.460 30.300 -0.185 0.000 0.856 185 R HN 0.745 nan 8.270 nan 0.000 0.437 186 A N 0.896 123.757 122.820 0.069 0.000 1.902 186 A HA -0.233 4.089 4.320 0.004 0.000 0.217 186 A C 2.045 179.661 177.584 0.054 0.000 1.181 186 A CA 1.568 53.647 52.037 0.070 0.000 0.623 186 A CB -0.447 18.576 19.000 0.039 0.000 0.818 186 A HN 0.426 nan 8.150 nan 0.000 0.443 187 E N -0.275 119.946 120.200 0.036 0.000 2.077 187 E HA -0.131 4.222 4.350 0.004 0.000 0.193 187 E C 1.875 178.477 176.600 0.003 0.000 0.989 187 E CA 1.452 57.864 56.400 0.019 0.000 0.800 187 E CB -0.102 29.610 29.700 0.021 0.000 0.746 187 E HN 0.319 nan 8.360 nan 0.000 0.452 188 V N 1.201 121.126 119.914 0.017 0.000 2.358 188 V HA -0.261 3.862 4.120 0.004 0.000 0.246 188 V C 2.567 178.683 176.094 0.037 0.000 1.047 188 V CA 2.141 64.432 62.300 -0.015 0.000 1.035 188 V CB -0.579 31.264 31.823 0.034 0.000 0.658 188 V HN 0.385 nan 8.190 nan 0.000 0.452 189 Q N 0.112 119.975 119.800 0.105 0.000 2.084 189 Q HA -0.211 4.132 4.340 0.004 0.000 0.202 189 Q C 2.236 178.226 176.000 -0.016 0.000 0.978 189 Q CA 1.957 57.774 55.803 0.023 0.000 0.844 189 Q CB -0.298 28.466 28.738 0.042 0.000 0.898 189 Q HN 0.620 nan 8.270 nan 0.000 0.426 190 A N 0.924 123.743 122.820 -0.003 0.000 1.940 190 A HA -0.181 4.142 4.320 0.004 0.000 0.219 190 A C 1.987 179.556 177.584 -0.025 0.000 1.176 190 A CA 1.351 53.378 52.037 -0.017 0.000 0.631 190 A CB -0.719 18.276 19.000 -0.008 0.000 0.814 190 A HN 0.520 nan 8.150 nan 0.000 0.446 191 I N -0.332 120.222 120.570 -0.027 0.000 2.151 191 I HA -0.352 3.821 4.170 0.004 0.000 0.243 191 I C 2.987 179.109 176.117 0.008 0.000 1.080 191 I CA 1.336 62.621 61.300 -0.024 0.000 1.339 191 I CB -0.452 37.508 38.000 -0.067 0.000 1.039 191 I HN 0.396 nan 8.210 nan 0.000 0.409 192 A N 0.868 123.696 122.820 0.014 0.000 1.873 192 A HA -0.209 4.114 4.320 0.004 0.000 0.215 192 A C 2.451 180.024 177.584 -0.019 0.000 1.186 192 A CA 2.415 54.469 52.037 0.029 0.000 0.616 192 A CB -1.202 17.694 19.000 -0.173 0.000 0.823 192 A HN 0.530 nan 8.150 nan 0.000 0.442 193 T N -2.287 112.225 114.554 -0.070 0.000 2.867 193 T HA -0.126 4.227 4.350 0.004 0.000 0.268 193 T C 1.312 175.958 174.700 -0.090 0.000 1.057 193 T CA 1.518 63.572 62.100 -0.077 0.000 1.136 193 T CB -0.474 68.353 68.868 -0.068 0.000 0.874 193 T HN 0.320 nan 8.240 nan 0.000 0.466 194 D N 1.820 122.175 120.400 -0.075 0.000 2.117 194 D HA 0.023 4.666 4.640 0.004 0.000 0.197 194 D C 2.415 178.630 176.300 -0.142 0.000 0.987 194 D CA 1.411 55.358 54.000 -0.090 0.000 0.829 194 D CB -0.968 39.797 40.800 -0.059 0.000 0.961 194 D HN 0.572 nan 8.370 nan 0.000 0.460 195 G N 0.666 109.379 108.800 -0.145 0.000 2.418 195 G HA2 -0.178 3.784 3.960 0.004 0.000 0.217 195 G HA3 -0.178 3.784 3.960 0.004 0.000 0.217 195 G C 1.715 176.245 174.900 -0.618 0.000 1.158 195 G CA 1.196 46.121 45.100 -0.291 0.000 0.771 195 G HN 0.394 nan 8.290 nan 0.000 0.545 196 A N 0.613 123.117 122.820 -0.526 0.000 1.902 196 A HA -0.003 4.319 4.320 0.004 0.000 0.217 196 A C 2.425 179.765 177.584 -0.406 0.000 1.181 196 A CA 1.639 53.358 52.037 -0.529 0.000 0.623 196 A CB -0.387 18.543 19.000 -0.118 0.000 0.818 196 A HN 0.349 nan 8.150 nan 0.000 0.443 197 R N -0.852 119.485 120.500 -0.271 0.000 2.073 197 R HA -0.136 4.207 4.340 0.004 0.000 0.234 197 R C 2.303 178.459 176.300 -0.239 0.000 1.134 197 R CA 1.649 57.623 56.100 -0.210 0.000 0.952 197 R CB -0.205 30.009 30.300 -0.143 0.000 0.850 197 R HN 0.395 nan 8.270 nan 0.000 0.433 198 K N 0.612 120.859 120.400 -0.255 0.000 2.097 198 K HA -0.110 4.213 4.320 0.004 0.000 0.206 198 K C 1.858 178.261 176.600 -0.328 0.000 1.049 198 K CA 1.480 57.617 56.287 -0.250 0.000 0.933 198 K CB -0.495 31.884 32.500 -0.202 0.000 0.717 198 K HN 0.146 nan 8.250 nan 0.000 0.442 199 C N -0.676 118.397 119.300 -0.379 0.000 2.432 199 C HA -0.041 4.422 4.460 0.004 0.000 0.277 199 C C 2.530 177.340 174.990 -0.300 0.000 1.249 199 C CA 0.803 59.638 59.018 -0.306 0.000 1.725 199 C CB -0.667 26.757 27.740 -0.526 0.000 2.028 199 C HN 0.295 nan 8.230 nan 0.000 0.477 200 V N 0.908 120.616 119.914 -0.344 0.000 2.407 200 V HA -0.236 3.886 4.120 0.004 0.000 0.248 200 V C 2.514 178.510 176.094 -0.163 0.000 1.055 200 V CA 2.306 64.492 62.300 -0.191 0.000 1.049 200 V CB -0.755 30.966 31.823 -0.170 0.000 0.662 200 V HN 0.651 nan 8.190 nan 0.000 0.455 201 E N -0.462 119.604 120.200 -0.224 0.000 2.072 201 E HA -0.246 4.107 4.350 0.004 0.000 0.191 201 E C 2.252 178.677 176.600 -0.292 0.000 0.985 201 E CA 1.148 57.422 56.400 -0.210 0.000 0.801 201 E CB -0.033 29.550 29.700 -0.195 0.000 0.750 201 E HN 0.532 nan 8.360 nan 0.000 0.452 202 Q N -0.079 119.406 119.800 -0.526 0.000 2.172 202 Q HA -0.041 4.302 4.340 0.004 0.000 0.200 202 Q C 2.067 177.641 176.000 -0.711 0.000 0.964 202 Q CA 1.149 56.462 55.803 -0.816 0.000 0.855 202 Q CB -0.153 27.564 28.738 -1.700 0.000 0.918 202 Q HN 0.364 nan 8.270 nan 0.000 0.444 203 A N 1.030 123.507 122.820 -0.573 0.000 1.933 203 A HA -0.074 4.249 4.320 0.004 0.000 0.218 203 A C 2.282 179.929 177.584 0.104 0.000 1.175 203 A CA 1.713 53.631 52.037 -0.199 0.000 0.628 203 A CB -0.545 18.552 19.000 0.161 0.000 0.814 203 A HN 0.345 nan 8.150 nan 0.000 0.444 204 A N -0.235 122.600 122.820 0.025 0.000 2.019 204 A HA -0.116 4.207 4.320 0.004 0.000 0.219 204 A C 2.001 179.598 177.584 0.022 0.000 1.164 204 A CA 1.592 53.660 52.037 0.051 0.000 0.644 204 A CB -0.343 18.658 19.000 0.001 0.000 0.805 204 A HN 0.554 nan 8.150 nan 0.000 0.449 205 K N -1.814 118.551 120.400 -0.058 0.000 2.366 205 K HA 0.004 4.327 4.320 0.004 0.000 0.198 205 K C -0.652 175.780 176.600 -0.280 0.000 1.044 205 K CA 0.576 56.738 56.287 -0.208 0.000 0.973 205 K CB 0.039 32.317 32.500 -0.369 0.000 0.767 205 K HN 0.608 nan 8.250 nan 0.000 0.475 206 Y N 0.746 121.172 120.300 0.211 0.000 2.638 206 Y HA 0.183 4.736 4.550 0.004 0.000 0.367 206 Y C -1.892 174.275 175.900 0.446 0.000 1.001 206 Y CA -2.247 56.089 58.100 0.394 0.000 1.133 206 Y CB 0.938 39.808 38.460 0.684 0.000 1.199 206 Y HN 0.003 nan 8.280 nan 0.000 0.642 207 P HA -0.042 nan 4.420 nan 0.000 0.233 207 P C 1.506 178.911 177.300 0.174 0.000 1.167 207 P CA 0.948 64.196 63.100 0.247 0.000 0.770 207 P CB 0.385 32.170 31.700 0.142 0.000 0.837 208 G N -0.653 108.249 108.800 0.170 0.000 2.598 208 G HA2 -0.042 3.921 3.960 0.004 0.000 0.215 208 G HA3 -0.042 3.921 3.960 0.004 0.000 0.215 208 G C 0.367 175.245 174.900 -0.035 0.000 1.131 208 G CA 0.475 45.617 45.100 0.071 0.000 0.785 208 G HN 0.250 nan 8.290 nan 0.000 0.539 209 T N 1.238 115.729 114.554 -0.104 0.000 2.823 209 T HA 0.375 4.728 4.350 0.004 0.000 0.279 209 T C -0.582 173.761 174.700 -0.594 0.000 0.998 209 T CA -0.485 61.305 62.100 -0.517 0.000 0.994 209 T CB 1.937 70.149 68.868 -1.094 0.000 0.960 209 T HN -0.081 nan 8.240 nan 0.000 0.448 210 Q N 2.528 122.040 119.800 -0.479 0.000 2.369 210 Q HA 0.152 4.495 4.340 0.004 0.000 0.247 210 Q C -0.932 174.836 176.000 -0.387 0.000 1.083 210 Q CA 0.070 55.694 55.803 -0.298 0.000 0.905 210 Q CB 0.376 29.008 28.738 -0.177 0.000 1.305 210 Q HN 0.599 nan 8.270 nan 0.000 0.465 211 W N 2.675 123.926 121.300 -0.081 0.000 2.316 211 W HA 0.407 5.069 4.660 0.005 0.000 0.321 211 W C 0.706 176.975 176.519 -0.416 0.000 1.203 211 W CA -0.502 56.691 57.345 -0.253 0.000 1.214 211 W CB 1.098 30.460 29.460 -0.164 0.000 1.169 211 W HN 0.245 nan 8.180 nan 0.000 0.561 212 R N 1.654 121.942 120.500 -0.352 0.000 2.808 212 R HA 0.664 5.007 4.340 0.004 0.000 0.272 212 R C -1.503 174.435 176.300 -0.603 0.000 0.995 212 R CA -1.154 54.722 56.100 -0.374 0.000 0.917 212 R CB 2.035 32.250 30.300 -0.143 0.000 1.217 212 R HN 0.345 nan 8.270 nan 0.000 0.471 213 F N 0.057 120.102 119.950 0.158 0.000 2.563 213 F HA 0.419 4.949 4.527 0.004 0.000 0.316 213 F C 0.000 175.842 175.800 0.069 0.000 1.076 213 F CA -0.706 57.417 58.000 0.205 0.000 0.921 213 F CB 2.332 41.523 39.000 0.319 0.000 1.209 213 F HN 0.361 nan 8.300 nan 0.000 0.462 214 E N 1.737 122.097 120.200 0.265 0.000 2.275 214 E HA 0.300 4.653 4.350 0.004 0.000 0.270 214 E C -2.182 174.382 176.600 -0.061 0.000 0.882 214 E CA -0.771 55.634 56.400 0.009 0.000 0.758 214 E CB 1.979 31.580 29.700 -0.164 0.000 1.195 214 E HN 0.601 nan 8.360 nan 0.000 0.419 215 Y N 2.487 122.650 120.300 -0.228 0.000 2.364 215 Y HA 0.512 5.064 4.550 0.004 0.000 0.340 215 Y C -1.368 174.542 175.900 0.017 0.000 0.975 215 Y CA -0.670 57.225 58.100 -0.342 0.000 1.089 215 Y CB 1.906 40.188 38.460 -0.296 0.000 1.192 215 Y HN 0.367 nan 8.280 nan 0.000 0.454 216 S N 8.360 123.517 115.700 -0.904 0.000 2.498 216 S HA 0.383 4.856 4.470 0.004 0.000 0.317 216 S C -2.949 171.085 174.600 -0.945 0.000 1.090 216 S CA -1.496 56.313 58.200 -0.651 0.000 1.089 216 S CB 1.462 64.576 63.200 -0.144 0.000 0.997 216 S HN 0.481 nan 8.310 nan 0.000 0.470 217 P HA 0.101 nan 4.420 nan 0.000 0.271 217 P C -0.180 177.147 177.300 0.044 0.000 1.380 217 P CA -0.173 62.869 63.100 -0.097 0.000 0.992 217 P CB 0.244 32.008 31.700 0.107 0.000 1.230 218 E N 2.682 122.926 120.200 0.074 0.000 2.392 218 E HA 0.033 4.385 4.350 0.004 0.000 0.264 218 E C 0.029 176.729 176.600 0.166 0.000 1.024 218 E CA 0.276 56.742 56.400 0.109 0.000 0.903 218 E CB 0.286 30.102 29.700 0.195 0.000 0.963 218 E HN 0.355 nan 8.360 nan 0.000 0.432 219 S N 2.510 118.305 115.700 0.159 0.000 3.698 219 S HA -0.263 4.209 4.470 0.004 0.000 0.338 219 S C 0.457 175.184 174.600 0.213 0.000 1.089 219 S CA 0.963 59.267 58.200 0.174 0.000 0.991 219 S CB -2.158 61.135 63.200 0.155 0.000 0.909 219 S HN 0.724 nan 8.310 nan 0.000 0.485 220 Y N 2.523 122.896 120.300 0.121 0.000 2.151 220 Y HA -0.280 4.273 4.550 0.004 0.000 0.284 220 Y C 2.353 178.362 175.900 0.182 0.000 1.166 220 Y CA 2.473 60.654 58.100 0.136 0.000 1.163 220 Y CB -0.798 37.736 38.460 0.123 0.000 0.974 220 Y HN 0.597 nan 8.280 nan 0.000 0.511 221 T N -2.971 111.638 114.554 0.092 0.000 3.051 221 T HA 0.029 4.381 4.350 0.004 0.000 0.269 221 T C 1.719 176.505 174.700 0.145 0.000 1.127 221 T CA 0.803 62.935 62.100 0.054 0.000 1.107 221 T CB -0.657 68.340 68.868 0.215 0.000 0.898 221 T HN 0.446 nan 8.240 nan 0.000 0.517 222 G N 0.554 109.408 108.800 0.091 0.000 3.434 222 G HA2 0.371 4.333 3.960 0.004 0.000 0.258 222 G HA3 0.371 4.333 3.960 0.004 0.000 0.258 222 G C 0.002 174.904 174.900 0.003 0.000 1.128 222 G CA -0.382 44.746 45.100 0.047 0.000 0.792 222 G HN 0.471 nan 8.290 nan 0.000 0.539 223 T N 0.921 115.466 114.554 -0.015 0.000 2.888 223 T HA 0.421 4.773 4.350 0.004 0.000 0.284 223 T C -0.590 174.091 174.700 -0.031 0.000 1.017 223 T CA -0.536 61.584 62.100 0.033 0.000 1.022 223 T CB 2.230 71.175 68.868 0.129 0.000 1.013 223 T HN 0.156 nan 8.240 nan 0.000 0.465 224 E N 1.779 121.990 120.200 0.019 0.000 2.384 224 E HA 0.129 4.482 4.350 0.004 0.000 0.266 224 E C 1.015 177.606 176.600 -0.014 0.000 1.012 224 E CA -0.131 56.251 56.400 -0.030 0.000 0.901 224 E CB 0.400 30.096 29.700 -0.005 0.000 0.967 224 E HN 0.475 nan 8.360 nan 0.000 0.435 225 L N 2.380 123.511 121.223 -0.153 0.000 2.046 225 L HA -0.243 4.100 4.340 0.004 0.000 0.208 225 L C 2.086 178.940 176.870 -0.026 0.000 1.077 225 L CA 1.666 56.409 54.840 -0.163 0.000 0.747 225 L CB -0.612 41.106 42.059 -0.569 0.000 0.896 225 L HN 0.616 nan 8.230 nan 0.000 0.432 226 E N -0.274 119.872 120.200 -0.091 0.000 2.110 226 E HA -0.305 4.048 4.350 0.004 0.000 0.193 226 E C 2.052 178.779 176.600 0.213 0.000 0.988 226 E CA 1.608 58.100 56.400 0.154 0.000 0.804 226 E CB -0.874 28.897 29.700 0.117 0.000 0.745 226 E HN 0.548 nan 8.360 nan 0.000 0.458 227 Y N 0.913 121.242 120.300 0.047 0.000 2.220 227 Y HA -0.059 4.494 4.550 0.005 0.000 0.291 227 Y C 2.537 178.489 175.900 0.087 0.000 1.129 227 Y CA 1.400 59.533 58.100 0.055 0.000 1.161 227 Y CB -0.329 38.148 38.460 0.028 0.000 0.997 227 Y HN 0.161 nan 8.280 nan 0.000 0.522 228 A N 0.791 123.645 122.820 0.057 0.000 1.883 228 A HA -0.284 4.039 4.320 0.004 0.000 0.217 228 A C 2.241 179.816 177.584 -0.015 0.000 1.186 228 A CA 2.159 54.221 52.037 0.042 0.000 0.624 228 A CB -0.843 18.328 19.000 0.285 0.000 0.822 228 A HN 0.558 nan 8.150 nan 0.000 0.444 229 K N -0.502 119.959 120.400 0.102 0.000 2.026 229 K HA -0.257 4.066 4.320 0.004 0.000 0.208 229 K C 2.317 178.885 176.600 -0.053 0.000 1.048 229 K CA 1.793 58.112 56.287 0.053 0.000 0.929 229 K CB -0.273 32.365 32.500 0.231 0.000 0.713 229 K HN 0.633 nan 8.250 nan 0.000 0.439 230 Q N 0.426 120.209 119.800 -0.029 0.000 2.030 230 Q HA -0.171 4.172 4.340 0.004 0.000 0.204 230 Q C 1.972 177.875 176.000 -0.161 0.000 0.986 230 Q CA 2.224 57.991 55.803 -0.060 0.000 0.843 230 Q CB 0.002 28.745 28.738 0.009 0.000 0.904 230 Q HN 0.255 nan 8.270 nan 0.000 0.420 231 V N 0.075 119.806 119.914 -0.304 0.000 2.307 231 V HA -0.327 3.796 4.120 0.004 0.000 0.245 231 V C 2.537 178.462 176.094 -0.281 0.000 1.045 231 V CA 1.661 63.774 62.300 -0.313 0.000 1.024 231 V CB -0.722 30.866 31.823 -0.390 0.000 0.651 231 V HN 0.578 nan 8.190 nan 0.000 0.449 232 C N 0.217 119.327 119.300 -0.317 0.000 2.413 232 C HA -0.179 4.284 4.460 0.004 0.000 0.276 232 C C 2.590 177.348 174.990 -0.386 0.000 1.236 232 C CA 1.087 59.728 59.018 -0.627 0.000 1.735 232 C CB -1.116 25.884 27.740 -1.233 0.000 2.031 232 C HN 0.601 nan 8.230 nan 0.000 0.474 233 D N 0.876 121.133 120.400 -0.239 0.000 2.116 233 D HA -0.123 4.519 4.640 0.004 0.000 0.193 233 D C 2.281 178.577 176.300 -0.007 0.000 0.998 233 D CA 1.890 55.858 54.000 -0.054 0.000 0.836 233 D CB -0.596 40.179 40.800 -0.041 0.000 0.951 233 D HN 0.514 nan 8.370 nan 0.000 0.449 234 A N 0.409 123.194 122.820 -0.059 0.000 1.902 234 A HA -0.139 4.184 4.320 0.004 0.000 0.217 234 A C 2.542 180.106 177.584 -0.033 0.000 1.181 234 A CA 1.289 53.298 52.037 -0.046 0.000 0.623 234 A CB -0.733 18.224 19.000 -0.071 0.000 0.818 234 A HN 0.160 nan 8.150 nan 0.000 0.443 235 V N -0.119 119.760 119.914 -0.060 0.000 2.343 235 V HA -0.176 3.947 4.120 0.004 0.000 0.247 235 V C 2.802 178.973 176.094 0.128 0.000 1.051 235 V CA 1.949 64.246 62.300 -0.005 0.000 1.036 235 V CB -1.369 30.375 31.823 -0.132 0.000 0.654 235 V HN 0.618 nan 8.190 nan 0.000 0.451 236 G N -0.620 108.332 108.800 0.252 0.000 2.422 236 G HA2 -0.227 3.736 3.960 0.004 0.000 0.218 236 G HA3 -0.227 3.736 3.960 0.004 0.000 0.218 236 G C 1.443 176.412 174.900 0.115 0.000 1.146 236 G CA 0.804 46.052 45.100 0.246 0.000 0.769 236 G HN 0.576 nan 8.290 nan 0.000 0.547 237 E N -0.115 120.133 120.200 0.079 0.000 2.110 237 E HA -0.075 4.278 4.350 0.004 0.000 0.193 237 E C 2.687 179.299 176.600 0.020 0.000 0.988 237 E CA 0.811 57.236 56.400 0.042 0.000 0.804 237 E CB -0.053 29.662 29.700 0.025 0.000 0.745 237 E HN 0.330 nan 8.360 nan 0.000 0.458 238 V N 1.092 121.010 119.914 0.007 0.000 2.307 238 V HA -0.227 3.895 4.120 0.004 0.000 0.245 238 V C 2.174 178.248 176.094 -0.034 0.000 1.045 238 V CA 1.490 63.774 62.300 -0.027 0.000 1.024 238 V CB -0.270 31.519 31.823 -0.057 0.000 0.651 238 V HN 0.233 nan 8.190 nan 0.000 0.449 239 I N 0.223 120.783 120.570 -0.016 0.000 2.439 239 I HA 0.037 4.209 4.170 0.004 0.000 0.251 239 I C 1.414 177.557 176.117 0.043 0.000 1.139 239 I CA 0.896 62.184 61.300 -0.021 0.000 1.438 239 I CB -0.339 37.664 38.000 0.004 0.000 1.085 239 I HN 0.338 nan 8.210 nan 0.000 0.427 240 A N 0.900 123.749 122.820 0.049 0.000 2.578 240 A HA -0.133 4.189 4.320 0.004 0.000 0.298 240 A C -1.800 175.825 177.584 0.069 0.000 1.472 240 A CA -0.075 51.995 52.037 0.055 0.000 0.734 240 A CB -2.342 16.685 19.000 0.044 0.000 1.091 240 A HN 0.314 nan 8.150 nan 0.000 0.426 241 P HA 0.506 nan 4.420 nan 0.000 0.272 241 P C 0.285 177.614 177.300 0.048 0.000 1.240 241 P CA 0.806 63.944 63.100 0.063 0.000 0.791 241 P CB 0.974 32.690 31.700 0.027 0.000 0.978 242 T N -4.226 110.354 114.554 0.043 0.000 2.865 242 T HA 0.439 4.791 4.350 0.004 0.000 0.294 242 T C -2.347 172.366 174.700 0.023 0.000 1.119 242 T CA -2.030 60.089 62.100 0.033 0.000 1.007 242 T CB 1.214 70.103 68.868 0.035 0.000 1.225 242 T HN 0.012 nan 8.240 nan 0.000 0.515 243 P HA -0.021 nan 4.420 nan 0.000 0.219 243 P C 0.870 178.176 177.300 0.010 0.000 1.146 243 P CA 1.066 64.173 63.100 0.012 0.000 0.808 243 P CB 0.075 31.781 31.700 0.011 0.000 0.779 244 E N -1.441 118.768 120.200 0.015 0.000 2.170 244 E HA -0.010 4.343 4.350 0.004 0.000 0.191 244 E C 0.596 177.206 176.600 0.016 0.000 0.981 244 E CA 0.586 56.995 56.400 0.014 0.000 0.830 244 E CB 0.012 29.722 29.700 0.017 0.000 0.775 244 E HN -0.073 nan 8.360 nan 0.000 0.470 245 R N 1.090 121.605 120.500 0.026 0.000 2.748 245 R HA 0.290 4.632 4.340 0.004 0.000 0.283 245 R C -2.638 173.684 176.300 0.037 0.000 1.507 245 R CA -1.306 54.817 56.100 0.037 0.000 1.666 245 R CB 0.046 30.384 30.300 0.063 0.000 1.237 245 R HN 0.212 nan 8.270 nan 0.000 0.633 246 P HA 0.280 nan 4.420 nan 0.000 0.274 246 P C -0.064 177.222 177.300 -0.024 0.000 1.246 246 P CA -0.493 62.600 63.100 -0.011 0.000 0.795 246 P CB 1.223 32.907 31.700 -0.026 0.000 1.006 247 I N 1.005 121.518 120.570 -0.095 0.000 2.488 247 I HA 0.319 4.491 4.170 0.004 0.000 0.299 247 I C -0.102 175.838 176.117 -0.296 0.000 0.984 247 I CA -1.388 59.805 61.300 -0.179 0.000 1.250 247 I CB 0.738 38.532 38.000 -0.342 0.000 1.389 247 I HN 0.162 nan 8.210 nan 0.000 0.488 248 I N 7.041 127.463 120.570 -0.247 0.000 2.331 248 I HA 0.231 4.404 4.170 0.004 0.000 0.292 248 I C -0.945 174.996 176.117 -0.294 0.000 0.998 248 I CA -0.155 61.010 61.300 -0.225 0.000 1.267 248 I CB 0.729 38.644 38.000 -0.142 0.000 1.386 248 I HN 0.366 nan 8.210 nan 0.000 0.476 249 F N 4.840 124.771 119.950 -0.031 0.000 2.388 249 F HA 0.311 4.840 4.527 0.004 0.000 0.358 249 F C 0.357 176.080 175.800 -0.128 0.000 1.122 249 F CA -0.742 57.228 58.000 -0.051 0.000 1.056 249 F CB 1.126 40.120 39.000 -0.009 0.000 1.155 249 F HN 0.455 nan 8.300 nan 0.000 0.461 250 N N 4.702 123.404 118.700 0.002 0.000 2.419 250 N HA 0.444 5.186 4.740 0.004 0.000 0.277 250 N C -1.392 174.028 175.510 -0.150 0.000 1.006 250 N CA -0.369 52.619 53.050 -0.103 0.000 0.923 250 N CB 0.871 39.231 38.487 -0.212 0.000 1.140 250 N HN 0.552 nan 8.380 nan 0.000 0.488 251 L N 5.388 126.498 121.223 -0.188 0.000 2.356 251 L HA 0.484 4.826 4.340 0.004 0.000 0.264 251 L C -2.213 174.612 176.870 -0.074 0.000 1.029 251 L CA -1.759 52.810 54.840 -0.451 0.000 0.897 251 L CB 1.349 42.829 42.059 -0.964 0.000 1.256 251 L HN 0.414 nan 8.230 nan 0.000 0.444 252 P HA 0.177 nan 4.420 nan 0.000 0.285 252 P C -0.456 177.090 177.300 0.411 0.000 1.259 252 P CA -0.486 62.773 63.100 0.264 0.000 0.794 252 P CB 1.888 33.646 31.700 0.096 0.000 0.940 253 A N 3.132 126.147 122.820 0.324 0.000 3.004 253 A HA 0.235 4.558 4.320 0.004 0.000 0.286 253 A C 1.487 179.225 177.584 0.256 0.000 1.632 253 A CA -0.091 52.073 52.037 0.212 0.000 1.339 253 A CB -1.167 17.772 19.000 -0.102 0.000 1.136 253 A HN 0.501 nan 8.150 nan 0.000 0.577 254 T N 0.100 114.799 114.554 0.242 0.000 2.699 254 T HA -0.078 4.274 4.350 0.004 0.000 0.268 254 T C 0.808 175.516 174.700 0.013 0.000 1.036 254 T CA 1.615 63.800 62.100 0.142 0.000 1.147 254 T CB -0.125 68.791 68.868 0.080 0.000 0.862 254 T HN 0.291 nan 8.240 nan 0.000 0.446 255 V N 1.454 121.407 119.914 0.066 0.000 2.495 255 V HA 0.293 4.415 4.120 0.004 0.000 0.298 255 V C -0.094 176.044 176.094 0.073 0.000 1.031 255 V CA -1.232 61.097 62.300 0.048 0.000 0.871 255 V CB 1.870 33.722 31.823 0.050 0.000 0.988 255 V HN 0.291 nan 8.190 nan 0.000 0.432 256 E N 3.894 124.121 120.200 0.046 0.000 2.166 256 E HA 0.194 4.547 4.350 0.004 0.000 0.279 256 E C 0.479 177.086 176.600 0.012 0.000 1.095 256 E CA -0.038 56.359 56.400 -0.005 0.000 0.888 256 E CB 0.693 30.370 29.700 -0.038 0.000 1.041 256 E HN 0.666 nan 8.360 nan 0.000 0.414 257 M N 2.678 122.292 119.600 0.024 0.000 2.514 257 M HA 0.106 4.589 4.480 0.004 0.000 0.258 257 M C 0.840 177.157 176.300 0.029 0.000 1.159 257 M CA 0.311 55.671 55.300 0.100 0.000 1.116 257 M CB 0.999 33.778 32.600 0.299 0.000 1.333 257 M HN 0.437 nan 8.290 nan 0.000 0.487 258 T N -0.633 113.831 114.554 -0.150 0.000 2.626 258 T HA 0.279 4.632 4.350 0.004 0.000 0.299 258 T C -0.877 173.726 174.700 -0.162 0.000 1.181 258 T CA -0.536 61.445 62.100 -0.198 0.000 1.053 258 T CB 1.103 69.681 68.868 -0.484 0.000 1.566 258 T HN 0.256 nan 8.240 nan 0.000 0.486 259 T N 1.657 116.134 114.554 -0.129 0.000 2.898 259 T HA 0.357 4.710 4.350 0.004 0.000 0.301 259 T C -1.649 173.006 174.700 -0.075 0.000 1.049 259 T CA -1.064 60.993 62.100 -0.071 0.000 1.095 259 T CB 0.752 69.606 68.868 -0.024 0.000 0.976 259 T HN 0.434 nan 8.240 nan 0.000 0.539 260 P HA -0.121 nan 4.420 nan 0.000 0.222 260 P C 1.295 178.533 177.300 -0.105 0.000 1.147 260 P CA 0.860 63.925 63.100 -0.060 0.000 0.790 260 P CB -0.032 31.630 31.700 -0.063 0.000 0.780 261 N N 0.531 119.189 118.700 -0.069 0.000 2.223 261 N HA -0.087 4.656 4.740 0.004 0.000 0.185 261 N C 1.564 177.077 175.510 0.006 0.000 1.016 261 N CA 1.148 54.169 53.050 -0.048 0.000 0.863 261 N CB -1.447 37.221 38.487 0.303 0.000 0.983 261 N HN 0.058 nan 8.380 nan 0.000 0.429 262 V N 0.588 120.498 119.914 -0.006 0.000 2.379 262 V HA -0.192 3.930 4.120 0.004 0.000 0.245 262 V C 2.272 178.342 176.094 -0.041 0.000 1.044 262 V CA 1.292 63.573 62.300 -0.032 0.000 1.036 262 V CB -1.056 30.665 31.823 -0.170 0.000 0.664 262 V HN 0.157 nan 8.190 nan 0.000 0.453 263 Y N 1.701 121.892 120.300 -0.183 0.000 2.114 263 Y HA -0.318 4.234 4.550 0.004 0.000 0.282 263 Y C 2.436 178.269 175.900 -0.112 0.000 1.165 263 Y CA 1.699 59.733 58.100 -0.110 0.000 1.148 263 Y CB -0.707 37.692 38.460 -0.101 0.000 0.972 263 Y HN 0.155 nan 8.280 nan 0.000 0.504 264 A N 0.022 122.684 122.820 -0.262 0.000 1.883 264 A HA -0.229 4.093 4.320 0.004 0.000 0.217 264 A C 2.021 179.384 177.584 -0.368 0.000 1.186 264 A CA 2.078 53.752 52.037 -0.606 0.000 0.624 264 A CB -0.982 17.142 19.000 -1.459 0.000 0.822 264 A HN 0.536 nan 8.150 nan 0.000 0.444 265 D N -0.041 120.327 120.400 -0.054 0.000 2.123 265 D HA -0.158 4.485 4.640 0.004 0.000 0.196 265 D C 2.503 178.903 176.300 0.167 0.000 0.992 265 D CA 1.930 56.078 54.000 0.247 0.000 0.833 265 D CB -0.365 40.596 40.800 0.268 0.000 0.954 265 D HN 0.596 nan 8.370 nan 0.000 0.455 266 S N 0.219 115.954 115.700 0.058 0.000 2.368 266 S HA -0.116 4.357 4.470 0.004 0.000 0.224 266 S C 2.061 176.763 174.600 0.169 0.000 1.029 266 S CA 0.527 58.795 58.200 0.113 0.000 0.988 266 S CB -0.273 62.955 63.200 0.046 0.000 0.838 266 S HN 0.084 nan 8.310 nan 0.000 0.462 267 I N 2.423 122.968 120.570 -0.041 0.000 2.226 267 I HA -0.084 4.089 4.170 0.004 0.000 0.245 267 I C 2.785 178.940 176.117 0.062 0.000 1.100 267 I CA 1.611 62.874 61.300 -0.061 0.000 1.374 267 I CB -1.562 36.298 38.000 -0.234 0.000 1.057 267 I HN 0.527 nan 8.210 nan 0.000 0.413 268 E N -0.091 120.175 120.200 0.110 0.000 2.077 268 E HA -0.286 4.066 4.350 0.004 0.000 0.193 268 E C 2.313 179.020 176.600 0.178 0.000 0.989 268 E CA 1.461 57.960 56.400 0.165 0.000 0.800 268 E CB -0.305 29.563 29.700 0.280 0.000 0.746 268 E HN 0.452 nan 8.360 nan 0.000 0.452 269 W N 0.526 121.871 121.300 0.075 0.000 2.335 269 W HA -0.235 4.428 4.660 0.004 0.000 0.311 269 W C 2.014 178.567 176.519 0.057 0.000 1.213 269 W CA 1.624 59.010 57.345 0.070 0.000 1.274 269 W CB -0.068 29.439 29.460 0.077 0.000 1.148 269 W HN 0.117 nan 8.180 nan 0.000 0.498 270 M N -0.384 119.417 119.600 0.336 0.000 2.117 270 M HA -0.193 4.289 4.480 0.004 0.000 0.262 270 M C 2.309 178.592 176.300 -0.028 0.000 1.065 270 M CA 1.905 57.299 55.300 0.157 0.000 1.114 270 M CB -1.879 30.844 32.600 0.205 0.000 1.361 270 M HN 0.077 nan 8.290 nan 0.000 0.408 271 S N 0.016 115.717 115.700 0.002 0.000 2.382 271 S HA -0.092 4.380 4.470 0.004 0.000 0.228 271 S C 2.000 176.560 174.600 -0.067 0.000 1.027 271 S CA 1.108 59.301 58.200 -0.011 0.000 0.991 271 S CB 0.010 63.221 63.200 0.017 0.000 0.823 271 S HN 0.446 nan 8.310 nan 0.000 0.469 272 R N 0.536 120.958 120.500 -0.129 0.000 2.119 272 R HA 0.182 4.525 4.340 0.004 0.000 0.222 272 R C 1.715 177.850 176.300 -0.275 0.000 1.088 272 R CA 1.111 57.103 56.100 -0.181 0.000 0.984 272 R CB -0.147 30.034 30.300 -0.199 0.000 0.884 272 R HN 0.430 nan 8.270 nan 0.000 0.447 273 N N 0.160 118.593 118.700 -0.445 0.000 2.368 273 N HA 0.081 4.823 4.740 0.004 0.000 0.178 273 N C 0.248 175.578 175.510 -0.301 0.000 1.076 273 N CA 0.006 52.737 53.050 -0.532 0.000 0.889 273 N CB 0.618 38.383 38.487 -1.204 0.000 1.040 273 N HN 0.054 nan 8.380 nan 0.000 0.463 274 L N 1.890 122.996 121.223 -0.195 0.000 2.525 274 L HA 0.045 4.388 4.340 0.004 0.000 0.278 274 L C 0.797 177.647 176.870 -0.034 0.000 1.218 274 L CA -0.414 54.378 54.840 -0.081 0.000 0.878 274 L CB 0.376 42.435 42.059 -0.001 0.000 1.127 274 L HN 0.059 nan 8.230 nan 0.000 0.492 275 A N 3.186 126.004 122.820 -0.004 0.000 2.445 275 A HA 0.130 4.453 4.320 0.004 0.000 0.242 275 A C 0.928 178.550 177.584 0.063 0.000 1.075 275 A CA 0.031 52.081 52.037 0.021 0.000 0.777 275 A CB 0.026 19.043 19.000 0.028 0.000 1.013 275 A HN 0.942 nan 8.150 nan 0.000 0.493 276 N N -1.022 117.704 118.700 0.044 0.000 2.740 276 N HA -0.186 4.556 4.740 0.004 0.000 0.248 276 N C 0.668 176.214 175.510 0.061 0.000 1.062 276 N CA 1.115 54.197 53.050 0.053 0.000 0.704 276 N CB -0.783 37.745 38.487 0.069 0.000 0.968 276 N HN 0.796 nan 8.380 nan 0.000 0.547 277 R N 1.360 121.886 120.500 0.043 0.000 2.127 277 R HA -0.124 4.219 4.340 0.004 0.000 0.238 277 R C 1.903 178.223 176.300 0.034 0.000 1.134 277 R CA 2.249 58.375 56.100 0.044 0.000 0.975 277 R CB -0.237 30.072 30.300 0.016 0.000 0.865 277 R HN 0.609 nan 8.270 nan 0.000 0.447 278 E N -0.558 119.656 120.200 0.023 0.000 2.338 278 E HA -0.066 4.286 4.350 0.004 0.000 0.197 278 E C 0.405 177.014 176.600 0.015 0.000 1.007 278 E CA 1.162 57.571 56.400 0.016 0.000 0.849 278 E CB -0.078 29.629 29.700 0.012 0.000 0.774 278 E HN 0.233 nan 8.360 nan 0.000 0.506 279 S N 0.397 116.110 115.700 0.021 0.000 2.575 279 S HA 0.259 4.731 4.470 0.004 0.000 0.237 279 S C 0.009 174.600 174.600 -0.015 0.000 0.975 279 S CA -0.418 57.788 58.200 0.010 0.000 0.960 279 S CB 0.830 64.043 63.200 0.021 0.000 0.822 279 S HN 0.018 nan 8.310 nan 0.000 0.472 280 V N 2.343 122.254 119.914 -0.004 0.000 2.495 280 V HA 0.457 4.580 4.120 0.004 0.000 0.298 280 V C -0.435 175.646 176.094 -0.021 0.000 1.031 280 V CA -0.722 61.561 62.300 -0.030 0.000 0.871 280 V CB 1.767 33.642 31.823 0.088 0.000 0.988 280 V HN 0.323 nan 8.190 nan 0.000 0.432 281 I N 5.534 126.068 120.570 -0.060 0.000 2.297 281 I HA 0.274 4.446 4.170 0.004 0.000 0.291 281 I C -0.471 175.634 176.117 -0.021 0.000 1.033 281 I CA -0.476 60.801 61.300 -0.039 0.000 1.253 281 I CB 1.300 39.266 38.000 -0.057 0.000 1.396 281 I HN 0.380 nan 8.210 nan 0.000 0.476 282 L N 6.992 128.224 121.223 0.014 0.000 2.281 282 L HA 0.358 4.701 4.340 0.004 0.000 0.285 282 L C 0.113 176.981 176.870 -0.004 0.000 1.074 282 L CA 0.615 55.475 54.840 0.033 0.000 0.817 282 L CB 1.166 43.253 42.059 0.046 0.000 1.168 282 L HN 0.531 nan 8.230 nan 0.000 0.434 283 S N 5.322 121.010 115.700 -0.019 0.000 2.503 283 S HA 0.744 5.216 4.470 0.004 0.000 0.301 283 S C -0.713 173.878 174.600 -0.014 0.000 1.087 283 S CA -0.758 57.420 58.200 -0.037 0.000 1.042 283 S CB 0.736 63.898 63.200 -0.063 0.000 1.043 283 S HN 0.561 nan 8.310 nan 0.000 0.489 284 L N 3.722 124.958 121.223 0.021 0.000 2.331 284 L HA 0.531 4.873 4.340 0.004 0.000 0.275 284 L C -0.496 176.453 176.870 0.133 0.000 1.022 284 L CA -0.745 54.166 54.840 0.117 0.000 0.812 284 L CB 1.612 43.764 42.059 0.155 0.000 1.257 284 L HN 0.872 nan 8.230 nan 0.000 0.435 285 H N 2.371 121.471 119.070 0.051 0.000 2.538 285 H HA 0.352 4.911 4.556 0.004 0.000 0.239 285 H C -2.743 172.551 175.328 -0.056 0.000 1.401 285 H CA -1.370 54.664 56.048 -0.024 0.000 1.499 285 H CB 1.126 30.878 29.762 -0.015 0.000 1.624 285 H HN 0.273 nan 8.280 nan 0.000 0.524 286 P HA 0.175 nan 4.420 nan 0.000 0.290 286 P C -0.365 176.748 177.300 -0.311 0.000 1.276 286 P CA -0.176 62.783 63.100 -0.234 0.000 0.808 286 P CB 1.009 32.524 31.700 -0.308 0.000 0.966 287 H N 1.760 120.771 119.070 -0.098 0.000 2.530 287 H HA 0.262 4.821 4.556 0.005 0.000 0.342 287 H C 0.223 175.498 175.328 -0.088 0.000 1.312 287 H CA -0.182 55.822 56.048 -0.074 0.000 1.376 287 H CB 1.111 30.864 29.762 -0.016 0.000 1.692 287 H HN 0.295 nan 8.280 nan 0.000 0.622 288 N N 0.293 119.034 118.700 0.067 0.000 2.401 288 N HA -0.001 4.742 4.740 0.004 0.000 0.264 288 N C 0.049 175.558 175.510 -0.001 0.000 1.238 288 N CA -0.111 52.936 53.050 -0.004 0.000 0.889 288 N CB 0.212 38.690 38.487 -0.016 0.000 1.196 288 N HN 0.415 nan 8.380 nan 0.000 0.511 289 D N -0.217 120.191 120.400 0.012 0.000 2.263 289 D HA -0.074 4.569 4.640 0.004 0.000 0.208 289 D C 0.813 177.101 176.300 -0.020 0.000 0.971 289 D CA 0.833 54.832 54.000 -0.001 0.000 0.867 289 D CB 0.363 41.167 40.800 0.007 0.000 0.929 289 D HN 0.410 nan 8.370 nan 0.000 0.492 290 R N -0.513 119.970 120.500 -0.030 0.000 2.432 290 R HA 0.227 4.569 4.340 0.004 0.000 0.260 290 R C 1.089 177.363 176.300 -0.043 0.000 0.935 290 R CA 0.243 56.321 56.100 -0.038 0.000 1.080 290 R CB 0.941 31.217 30.300 -0.041 0.000 1.155 290 R HN 0.049 nan 8.270 nan 0.000 0.531 291 G N 1.373 110.147 108.800 -0.044 0.000 2.153 291 G HA2 -0.316 3.647 3.960 0.004 0.000 0.252 291 G HA3 -0.316 3.647 3.960 0.004 0.000 0.252 291 G C 0.632 175.501 174.900 -0.053 0.000 0.994 291 G CA 0.971 46.041 45.100 -0.050 0.000 0.698 291 G HN 0.435 nan 8.290 nan 0.000 0.521 292 T N -3.736 110.783 114.554 -0.058 0.000 3.252 292 T HA 0.694 5.046 4.350 0.004 0.000 0.286 292 T C 1.979 176.630 174.700 -0.083 0.000 1.013 292 T CA 1.025 63.088 62.100 -0.062 0.000 0.914 292 T CB 0.833 69.668 68.868 -0.055 0.000 1.131 292 T HN 1.258 nan 8.240 nan 0.000 0.529 293 A N 1.500 124.267 122.820 -0.090 0.000 1.883 293 A HA 0.038 4.361 4.320 0.004 0.000 0.217 293 A C 2.330 179.863 177.584 -0.085 0.000 1.186 293 A CA 1.705 53.670 52.037 -0.119 0.000 0.624 293 A CB -1.098 17.833 19.000 -0.116 0.000 0.822 293 A HN 0.417 nan 8.150 nan 0.000 0.444 294 V N -0.147 119.740 119.914 -0.046 0.000 2.287 294 V HA -0.284 3.838 4.120 0.004 0.000 0.248 294 V C 3.067 179.167 176.094 0.010 0.000 1.053 294 V CA 2.082 64.380 62.300 -0.003 0.000 1.027 294 V CB -1.255 30.576 31.823 0.013 0.000 0.646 294 V HN 0.639 nan 8.190 nan 0.000 0.447 295 A N -0.145 122.671 122.820 -0.007 0.000 1.902 295 A HA -0.121 4.201 4.320 0.004 0.000 0.217 295 A C 2.428 180.002 177.584 -0.016 0.000 1.181 295 A CA 2.113 54.149 52.037 -0.000 0.000 0.623 295 A CB -0.794 18.202 19.000 -0.007 0.000 0.818 295 A HN 0.584 nan 8.150 nan 0.000 0.443 296 A N -0.151 122.637 122.820 -0.053 0.000 1.902 296 A HA 0.148 4.471 4.320 0.004 0.000 0.217 296 A C 2.505 180.136 177.584 0.078 0.000 1.181 296 A CA 2.141 54.151 52.037 -0.046 0.000 0.623 296 A CB -0.999 17.811 19.000 -0.317 0.000 0.818 296 A HN 1.045 nan 8.150 nan 0.000 0.443 297 A N -0.252 122.588 122.820 0.033 0.000 1.877 297 A HA -0.166 4.156 4.320 0.004 0.000 0.216 297 A C 1.949 179.611 177.584 0.131 0.000 1.186 297 A CA 1.671 53.763 52.037 0.091 0.000 0.620 297 A CB -0.519 18.511 19.000 0.050 0.000 0.822 297 A HN 0.630 nan 8.150 nan 0.000 0.443 298 E N -0.231 120.038 120.200 0.114 0.000 2.072 298 E HA -0.088 4.264 4.350 0.004 0.000 0.191 298 E C 1.973 178.645 176.600 0.120 0.000 0.985 298 E CA 1.063 57.557 56.400 0.158 0.000 0.801 298 E CB -0.237 29.544 29.700 0.135 0.000 0.750 298 E HN 0.617 nan 8.360 nan 0.000 0.452 299 L N 0.115 121.347 121.223 0.016 0.000 2.109 299 L HA -0.025 4.317 4.340 0.004 0.000 0.207 299 L C 2.584 179.336 176.870 -0.198 0.000 1.086 299 L CA 0.990 55.740 54.840 -0.149 0.000 0.760 299 L CB -0.643 41.152 42.059 -0.440 0.000 0.910 299 L HN 0.223 nan 8.230 nan 0.000 0.437 300 G N -0.273 108.486 108.800 -0.069 0.000 2.422 300 G HA2 -0.309 3.653 3.960 0.004 0.000 0.218 300 G HA3 -0.309 3.653 3.960 0.004 0.000 0.218 300 G C 1.600 176.555 174.900 0.093 0.000 1.146 300 G CA 0.517 45.600 45.100 -0.029 0.000 0.769 300 G HN 0.351 nan 8.290 nan 0.000 0.547 301 F N 1.801 121.733 119.950 -0.030 0.000 2.146 301 F HA 0.090 4.619 4.527 0.004 0.000 0.298 301 F C 2.848 178.648 175.800 0.000 0.000 1.096 301 F CA 0.957 58.941 58.000 -0.027 0.000 1.275 301 F CB 0.169 39.147 39.000 -0.036 0.000 1.008 301 F HN 0.244 nan 8.300 nan 0.000 0.480 302 A N 0.316 123.121 122.820 -0.025 0.000 2.019 302 A HA -0.082 4.241 4.320 0.004 0.000 0.219 302 A C 2.114 179.730 177.584 0.053 0.000 1.164 302 A CA 1.339 53.339 52.037 -0.063 0.000 0.644 302 A CB -1.185 17.869 19.000 0.089 0.000 0.805 302 A HN 0.463 nan 8.150 nan 0.000 0.449 303 A N -1.961 120.905 122.820 0.077 0.000 2.206 303 A HA 0.395 4.718 4.320 0.004 0.000 0.211 303 A C 1.679 179.309 177.584 0.076 0.000 1.158 303 A CA 1.383 53.493 52.037 0.122 0.000 0.761 303 A CB -0.631 18.350 19.000 -0.032 0.000 0.801 303 A HN 1.752 nan 8.150 nan 0.000 0.473 304 G N -2.697 106.126 108.800 0.039 0.000 2.205 304 G HA2 0.227 4.189 3.960 0.004 0.000 0.180 304 G HA3 0.227 4.189 3.960 0.004 0.000 0.180 304 G C 0.384 175.328 174.900 0.074 0.000 1.004 304 G CA 0.044 45.164 45.100 0.033 0.000 0.670 304 G HN 1.358 nan 8.290 nan 0.000 0.496 305 A N 0.131 123.028 122.820 0.129 0.000 2.406 305 A HA 0.566 4.889 4.320 0.004 0.000 0.243 305 A C 1.020 178.751 177.584 0.245 0.000 1.082 305 A CA 0.940 53.066 52.037 0.148 0.000 0.786 305 A CB 0.347 19.421 19.000 0.123 0.000 1.029 305 A HN 0.176 nan 8.150 nan 0.000 0.495 306 D N -0.724 119.742 120.400 0.110 0.000 2.454 306 D HA 0.132 4.775 4.640 0.004 0.000 0.219 306 D C 0.632 176.868 176.300 -0.108 0.000 1.081 306 D CA 0.539 54.583 54.000 0.074 0.000 0.867 306 D CB 0.513 41.327 40.800 0.023 0.000 1.054 306 D HN 0.553 nan 8.370 nan 0.000 0.500 307 R N 0.436 120.842 120.500 -0.157 0.000 2.740 307 R HA 0.597 4.939 4.340 0.004 0.000 0.273 307 R C -1.779 174.393 176.300 -0.212 0.000 0.998 307 R CA -0.490 55.476 56.100 -0.224 0.000 0.900 307 R CB 1.916 32.144 30.300 -0.121 0.000 1.223 307 R HN -0.192 nan 8.270 nan 0.000 0.466 308 I N 2.392 122.837 120.570 -0.208 0.000 2.534 308 I HA 0.280 4.453 4.170 0.004 0.000 0.288 308 I C -0.594 175.544 176.117 0.035 0.000 1.077 308 I CA -0.730 60.520 61.300 -0.082 0.000 1.051 308 I CB 2.288 40.227 38.000 -0.101 0.000 1.234 308 I HN 0.513 nan 8.210 nan 0.000 0.425 309 E N 4.344 124.549 120.200 0.008 0.000 2.227 309 E HA 0.662 5.015 4.350 0.004 0.000 0.282 309 E C 0.006 176.522 176.600 -0.141 0.000 1.015 309 E CA -0.383 56.006 56.400 -0.017 0.000 0.823 309 E CB 2.237 31.980 29.700 0.073 0.000 1.081 309 E HN 0.836 nan 8.360 nan 0.000 0.396 310 G N 1.067 109.783 108.800 -0.140 0.000 2.619 310 G HA2 0.437 4.400 3.960 0.004 0.000 0.305 310 G HA3 0.437 4.400 3.960 0.004 0.000 0.305 310 G C -1.354 173.429 174.900 -0.196 0.000 1.330 310 G CA -0.422 44.555 45.100 -0.206 0.000 0.789 310 G HN 0.593 nan 8.290 nan 0.000 0.487 311 C N -0.387 118.805 119.300 -0.179 0.000 2.707 311 C HA 0.668 5.130 4.460 0.004 0.000 0.313 311 C C 0.379 175.280 174.990 -0.148 0.000 1.209 311 C CA -0.621 58.305 59.018 -0.153 0.000 1.635 311 C CB 0.961 28.645 27.740 -0.093 0.000 2.206 311 C HN 0.683 nan 8.230 nan 0.000 0.485 312 L N 2.745 123.875 121.223 -0.154 0.000 2.513 312 L HA 0.150 4.493 4.340 0.004 0.000 0.272 312 L C 0.123 176.965 176.870 -0.046 0.000 1.187 312 L CA 0.394 55.129 54.840 -0.175 0.000 0.895 312 L CB -0.221 41.780 42.059 -0.097 0.000 1.147 312 L HN 0.773 nan 8.230 nan 0.000 0.483 313 F N 1.924 121.829 119.950 -0.074 0.000 3.084 313 F HA -0.238 4.292 4.527 0.005 0.000 0.286 313 F C 1.495 177.325 175.800 0.050 0.000 0.855 313 F CA 1.046 58.950 58.000 -0.159 0.000 1.091 313 F CB -2.136 36.678 39.000 -0.309 0.000 1.177 313 F HN 0.846 nan 8.300 nan 0.000 0.542 314 G N -0.185 108.708 108.800 0.155 0.000 2.179 314 G HA2 -0.392 3.571 3.960 0.004 0.000 0.257 314 G HA3 -0.392 3.571 3.960 0.004 0.000 0.257 314 G C 0.216 175.169 174.900 0.089 0.000 1.010 314 G CA 0.279 45.452 45.100 0.123 0.000 0.736 314 G HN 0.740 nan 8.290 nan 0.000 0.513 315 N N 0.661 119.404 118.700 0.072 0.000 2.381 315 N HA 0.551 5.294 4.740 0.004 0.000 0.241 315 N C 0.838 176.364 175.510 0.028 0.000 1.279 315 N CA 2.008 55.088 53.050 0.050 0.000 0.896 315 N CB 0.645 39.155 38.487 0.039 0.000 1.118 315 N HN 1.550 nan 8.380 nan 0.000 0.438 316 G N -0.779 108.053 108.800 0.053 0.000 2.369 316 G HA2 -0.006 3.957 3.960 0.004 0.000 0.295 316 G HA3 -0.006 3.957 3.960 0.004 0.000 0.295 316 G C -1.475 173.504 174.900 0.131 0.000 1.298 316 G CA -0.536 44.620 45.100 0.092 0.000 0.940 316 G HN 0.559 nan 8.290 nan 0.000 0.536 317 E N 0.370 120.683 120.200 0.188 0.000 2.465 317 E HA 0.377 4.729 4.350 0.004 0.000 0.260 317 E C 1.543 178.180 176.600 0.061 0.000 0.980 317 E CA 1.434 57.878 56.400 0.074 0.000 0.927 317 E CB 0.152 29.826 29.700 -0.045 0.000 0.934 317 E HN 0.997 nan 8.360 nan 0.000 0.459 318 R N 0.738 121.254 120.500 0.027 0.000 3.937 318 R HA -0.301 4.042 4.340 0.004 0.000 0.317 318 R C 2.050 178.372 176.300 0.036 0.000 0.307 318 R CA 2.427 58.538 56.100 0.019 0.000 1.084 318 R CB -2.253 28.045 30.300 -0.004 0.000 0.948 318 R HN 0.801 nan 8.270 nan 0.000 0.579 319 T N -0.140 114.442 114.554 0.046 0.000 3.113 319 T HA 0.381 4.734 4.350 0.004 0.000 0.256 319 T C 0.898 175.636 174.700 0.063 0.000 1.131 319 T CA 0.852 62.976 62.100 0.040 0.000 1.074 319 T CB 0.607 69.488 68.868 0.023 0.000 0.944 319 T HN 1.201 nan 8.240 nan 0.000 0.516 320 G N 0.858 109.730 108.800 0.120 0.000 2.619 320 G HA2 -0.069 3.894 3.960 0.004 0.000 0.686 320 G HA3 -0.069 3.894 3.960 0.004 0.000 0.686 320 G C -1.061 173.858 174.900 0.032 0.000 1.256 320 G CA -0.962 44.195 45.100 0.096 0.000 0.826 320 G HN 0.503 nan 8.290 nan 0.000 0.619 321 N N -1.481 117.132 118.700 -0.145 0.000 2.424 321 N HA 0.433 5.176 4.740 0.004 0.000 0.257 321 N C 0.689 176.046 175.510 -0.254 0.000 1.250 321 N CA 0.063 52.850 53.050 -0.439 0.000 0.946 321 N CB 1.491 39.721 38.487 -0.428 0.000 1.175 321 N HN 0.827 nan 8.380 nan 0.000 0.477 322 V N 1.033 120.775 119.914 -0.286 0.000 2.694 322 V HA -0.095 4.028 4.120 0.004 0.000 0.306 322 V C 0.121 176.156 176.094 -0.098 0.000 1.054 322 V CA -0.355 61.854 62.300 -0.153 0.000 1.161 322 V CB 0.083 31.826 31.823 -0.132 0.000 0.916 322 V HN 0.814 nan 8.190 nan 0.000 0.490 323 C N 7.639 126.917 119.300 -0.036 0.000 2.619 323 C HA 0.241 4.704 4.460 0.004 0.000 0.389 323 C C 1.619 176.564 174.990 -0.075 0.000 1.314 323 C CA -0.448 58.560 59.018 -0.017 0.000 1.678 323 C CB -1.663 26.147 27.740 0.116 0.000 2.398 323 C HN 0.983 nan 8.230 nan 0.000 0.582 324 L N 5.263 126.397 121.223 -0.148 0.000 2.201 324 L HA -0.079 4.264 4.340 0.004 0.000 0.212 324 L C 2.307 178.998 176.870 -0.298 0.000 1.105 324 L CA 0.944 55.649 54.840 -0.226 0.000 0.775 324 L CB -0.398 41.501 42.059 -0.267 0.000 0.913 324 L HN 0.703 nan 8.230 nan 0.000 0.440 325 V N -0.697 119.010 119.914 -0.346 0.000 2.323 325 V HA -0.235 3.888 4.120 0.004 0.000 0.244 325 V C 2.530 178.307 176.094 -0.529 0.000 1.041 325 V CA 2.252 64.207 62.300 -0.575 0.000 1.025 325 V CB -0.633 30.690 31.823 -0.833 0.000 0.656 325 V HN 0.444 nan 8.190 nan 0.000 0.451 326 T N 0.629 115.084 114.554 -0.165 0.000 2.708 326 T HA -0.152 4.200 4.350 0.004 0.000 0.266 326 T C 1.926 176.614 174.700 -0.020 0.000 1.037 326 T CA 1.601 63.734 62.100 0.056 0.000 1.146 326 T CB -0.334 68.622 68.868 0.148 0.000 0.865 326 T HN 0.258 nan 8.240 nan 0.000 0.435 327 L N 0.631 121.841 121.223 -0.022 0.000 2.012 327 L HA -0.050 4.292 4.340 0.004 0.000 0.210 327 L C 3.034 179.961 176.870 0.096 0.000 1.073 327 L CA 1.493 56.400 54.840 0.112 0.000 0.748 327 L CB -1.036 41.176 42.059 0.255 0.000 0.891 327 L HN 0.379 nan 8.230 nan 0.000 0.431 328 G N -0.072 108.621 108.800 -0.177 0.000 2.421 328 G HA2 -0.212 3.751 3.960 0.004 0.000 0.216 328 G HA3 -0.212 3.751 3.960 0.004 0.000 0.216 328 G C 1.581 176.319 174.900 -0.269 0.000 1.171 328 G CA 0.555 45.560 45.100 -0.159 0.000 0.775 328 G HN 0.250 nan 8.290 nan 0.000 0.543 329 L N 0.412 121.193 121.223 -0.737 0.000 2.313 329 L HA 0.061 4.404 4.340 0.004 0.000 0.214 329 L C 2.359 179.026 176.870 -0.339 0.000 1.119 329 L CA 0.165 54.532 54.840 -0.788 0.000 0.809 329 L CB -0.225 40.768 42.059 -1.776 0.000 0.933 329 L HN 0.084 nan 8.230 nan 0.000 0.449 330 N N 0.028 118.665 118.700 -0.105 0.000 2.309 330 N HA -0.093 4.649 4.740 0.004 0.000 0.182 330 N C 1.824 177.416 175.510 0.138 0.000 1.018 330 N CA 1.034 54.171 53.050 0.144 0.000 0.876 330 N CB -0.061 38.533 38.487 0.179 0.000 0.972 330 N HN 0.305 nan 8.380 nan 0.000 0.434 331 L N -0.951 120.361 121.223 0.148 0.000 2.049 331 L HA -0.040 4.303 4.340 0.004 0.000 0.203 331 L C 2.070 179.036 176.870 0.159 0.000 1.074 331 L CA 0.684 55.632 54.840 0.180 0.000 0.749 331 L CB -0.551 41.662 42.059 0.257 0.000 0.907 331 L HN 0.024 nan 8.230 nan 0.000 0.439 332 F N 1.710 121.673 119.950 0.022 0.000 2.087 332 F HA -0.322 4.209 4.527 0.007 0.000 0.299 332 F C 2.738 178.552 175.800 0.023 0.000 1.100 332 F CA 1.854 59.861 58.000 0.011 0.000 1.226 332 F CB -0.520 38.451 39.000 -0.048 0.000 0.983 332 F HN 0.142 nan 8.300 nan 0.000 0.479 333 S N -0.498 115.134 115.700 -0.113 0.000 2.555 333 S HA -0.011 4.462 4.470 0.004 0.000 0.230 333 S C 1.572 176.114 174.600 -0.096 0.000 0.978 333 S CA 0.335 58.437 58.200 -0.162 0.000 0.934 333 S CB -0.398 62.888 63.200 0.143 0.000 0.766 333 S HN 0.415 nan 8.310 nan 0.000 0.533 334 R N 0.492 120.962 120.500 -0.049 0.000 2.613 334 R HA 0.308 4.651 4.340 0.004 0.000 0.361 334 R C 1.150 177.433 176.300 -0.028 0.000 1.072 334 R CA 0.436 56.527 56.100 -0.014 0.000 1.089 334 R CB 0.123 30.446 30.300 0.039 0.000 1.343 334 R HN 0.567 nan 8.270 nan 0.000 0.571 335 G N 0.824 109.571 108.800 -0.088 0.000 2.136 335 G HA2 -0.249 3.714 3.960 0.004 0.000 0.242 335 G HA3 -0.249 3.714 3.960 0.004 0.000 0.242 335 G C 0.003 174.908 174.900 0.009 0.000 0.989 335 G CA 0.201 45.265 45.100 -0.059 0.000 0.682 335 G HN 0.143 nan 8.290 nan 0.000 0.522 336 V N 0.968 120.912 119.914 0.050 0.000 2.384 336 V HA 0.471 4.594 4.120 0.004 0.000 0.287 336 V C 0.153 176.344 176.094 0.162 0.000 1.020 336 V CA -0.799 61.562 62.300 0.100 0.000 0.850 336 V CB 1.800 33.692 31.823 0.115 0.000 0.987 336 V HN 0.351 nan 8.190 nan 0.000 0.436 337 D N 7.745 128.238 120.400 0.155 0.000 2.401 337 D HA 0.145 4.788 4.640 0.004 0.000 0.254 337 D C -1.132 175.297 176.300 0.215 0.000 1.192 337 D CA -1.683 52.430 54.000 0.187 0.000 0.885 337 D CB 1.655 42.532 40.800 0.127 0.000 1.147 337 D HN 0.283 nan 8.370 nan 0.000 0.478 338 P HA -0.100 nan 4.420 nan 0.000 0.237 338 P C -0.220 177.291 177.300 0.351 0.000 1.178 338 P CA 0.530 63.863 63.100 0.388 0.000 0.766 338 P CB 0.135 32.090 31.700 0.425 0.000 0.876 339 Q N -1.498 118.394 119.800 0.154 0.000 2.481 339 Q HA -0.138 4.204 4.340 0.004 0.000 0.258 339 Q C -0.224 175.704 176.000 -0.120 0.000 0.961 339 Q CA 0.493 56.324 55.803 0.046 0.000 1.121 339 Q CB -1.394 27.397 28.738 0.088 0.000 1.503 339 Q HN 0.353 nan 8.270 nan 0.000 0.544 340 I N 0.190 120.598 120.570 -0.269 0.000 2.686 340 I HA 0.269 4.442 4.170 0.004 0.000 0.295 340 I C -0.283 175.373 176.117 -0.768 0.000 1.114 340 I CA -0.807 60.085 61.300 -0.679 0.000 1.038 340 I CB 2.017 39.378 38.000 -1.065 0.000 1.238 340 I HN -0.088 nan 8.210 nan 0.000 0.420 341 D N 4.345 124.292 120.400 -0.755 0.000 2.313 341 D HA 0.388 5.030 4.640 0.004 0.000 0.239 341 D C -0.352 175.503 176.300 -0.742 0.000 1.142 341 D CA 0.122 53.779 54.000 -0.572 0.000 0.847 341 D CB 0.483 41.074 40.800 -0.349 0.000 1.082 341 D HN 0.232 nan 8.370 nan 0.000 0.480 342 F N 1.438 121.221 119.950 -0.279 0.000 2.735 342 F HA 0.114 4.642 4.527 0.002 0.000 0.304 342 F C 2.114 177.770 175.800 -0.239 0.000 1.119 342 F CA -0.343 57.501 58.000 -0.260 0.000 1.280 342 F CB 0.045 38.845 39.000 -0.333 0.000 0.994 342 F HN 0.353 nan 8.300 nan 0.000 0.520 343 S N -0.857 114.777 115.700 -0.108 0.000 2.507 343 S HA -0.073 4.400 4.470 0.004 0.000 0.235 343 S C 0.868 175.434 174.600 -0.058 0.000 0.988 343 S CA 0.696 58.829 58.200 -0.111 0.000 0.944 343 S CB -0.232 62.898 63.200 -0.116 0.000 0.762 343 S HN 0.298 nan 8.310 nan 0.000 0.526 344 N N 0.504 119.188 118.700 -0.027 0.000 2.790 344 N HA 0.325 5.068 4.740 0.004 0.000 0.256 344 N C 0.080 175.625 175.510 0.057 0.000 1.409 344 N CA -0.373 52.681 53.050 0.007 0.000 0.799 344 N CB 0.486 38.972 38.487 -0.003 0.000 1.170 344 N HN 0.347 nan 8.380 nan 0.000 0.507 345 I N 0.661 121.287 120.570 0.094 0.000 2.493 345 I HA -0.171 4.001 4.170 0.004 0.000 0.254 345 I C 0.877 177.108 176.117 0.190 0.000 1.160 345 I CA 1.147 62.558 61.300 0.184 0.000 1.445 345 I CB 0.397 38.536 38.000 0.232 0.000 1.086 345 I HN 0.251 nan 8.210 nan 0.000 0.433 346 D N 0.473 120.946 120.400 0.122 0.000 2.144 346 D HA -0.220 4.423 4.640 0.004 0.000 0.200 346 D C 1.969 178.313 176.300 0.074 0.000 0.978 346 D CA 1.007 55.061 54.000 0.089 0.000 0.833 346 D CB -0.019 40.820 40.800 0.065 0.000 0.961 346 D HN 0.394 nan 8.370 nan 0.000 0.470 347 E N 0.675 120.915 120.200 0.068 0.000 2.077 347 E HA -0.130 4.222 4.350 0.004 0.000 0.193 347 E C 2.047 178.696 176.600 0.081 0.000 0.989 347 E CA 0.915 57.348 56.400 0.054 0.000 0.800 347 E CB -0.366 29.353 29.700 0.032 0.000 0.746 347 E HN 0.278 nan 8.360 nan 0.000 0.452 348 I N 0.341 120.984 120.570 0.122 0.000 2.179 348 I HA -0.280 3.893 4.170 0.004 0.000 0.242 348 I C 2.831 179.100 176.117 0.253 0.000 1.088 348 I CA 1.568 62.979 61.300 0.184 0.000 1.357 348 I CB -0.407 37.729 38.000 0.228 0.000 1.051 348 I HN 0.137 nan 8.210 nan 0.000 0.409 349 R N 1.221 121.865 120.500 0.241 0.000 2.080 349 R HA -0.190 4.152 4.340 0.004 0.000 0.236 349 R C 2.518 178.807 176.300 -0.018 0.000 1.137 349 R CA 1.680 57.780 56.100 -0.000 0.000 0.943 349 R CB -0.192 30.005 30.300 -0.173 0.000 0.846 349 R HN 0.253 nan 8.270 nan 0.000 0.431 350 R N -0.564 119.948 120.500 0.020 0.000 2.091 350 R HA -0.098 4.245 4.340 0.004 0.000 0.238 350 R C 2.311 178.660 176.300 0.082 0.000 1.136 350 R CA 2.121 58.239 56.100 0.030 0.000 0.959 350 R CB -0.411 29.903 30.300 0.023 0.000 0.856 350 R HN 0.344 nan 8.270 nan 0.000 0.437 351 T N 0.657 115.270 114.554 0.099 0.000 2.708 351 T HA -0.097 4.256 4.350 0.004 0.000 0.266 351 T C 2.020 176.826 174.700 0.177 0.000 1.037 351 T CA 1.313 63.505 62.100 0.153 0.000 1.146 351 T CB -0.214 68.726 68.868 0.120 0.000 0.865 351 T HN -0.010 nan 8.240 nan 0.000 0.435 352 V N 1.695 121.690 119.914 0.135 0.000 2.287 352 V HA -0.213 3.909 4.120 0.004 0.000 0.248 352 V C 2.509 178.636 176.094 0.055 0.000 1.053 352 V CA 1.798 64.164 62.300 0.111 0.000 1.027 352 V CB -0.616 31.325 31.823 0.195 0.000 0.646 352 V HN 0.565 nan 8.190 nan 0.000 0.447 353 E N -1.052 119.167 120.200 0.031 0.000 2.110 353 E HA -0.249 4.103 4.350 0.004 0.000 0.193 353 E C 2.097 178.728 176.600 0.052 0.000 0.988 353 E CA 1.610 58.015 56.400 0.008 0.000 0.804 353 E CB -0.264 29.423 29.700 -0.021 0.000 0.745 353 E HN 0.789 nan 8.360 nan 0.000 0.458 354 Y N 0.940 121.233 120.300 -0.011 0.000 2.145 354 Y HA -0.265 4.287 4.550 0.004 0.000 0.286 354 Y C 2.188 178.087 175.900 -0.002 0.000 1.145 354 Y CA 1.285 59.383 58.100 -0.004 0.000 1.148 354 Y CB -0.614 37.848 38.460 0.003 0.000 0.981 354 Y HN 0.022 nan 8.280 nan 0.000 0.507 355 C N 1.009 120.175 119.300 -0.224 0.000 2.453 355 C HA -0.130 4.332 4.460 0.004 0.000 0.277 355 C C 2.361 177.221 174.990 -0.218 0.000 1.262 355 C CA 1.420 60.248 59.018 -0.318 0.000 1.718 355 C CB -1.217 26.469 27.740 -0.091 0.000 2.031 355 C HN 0.627 nan 8.230 nan 0.000 0.480 356 N N 0.041 118.675 118.700 -0.109 0.000 2.415 356 N HA -0.025 4.717 4.740 0.004 0.000 0.176 356 N C 0.602 176.069 175.510 -0.072 0.000 1.042 356 N CA 0.362 53.368 53.050 -0.073 0.000 0.902 356 N CB -0.423 38.049 38.487 -0.026 0.000 0.986 356 N HN 0.574 nan 8.380 nan 0.000 0.447 357 Q N -0.332 119.421 119.800 -0.078 0.000 2.475 357 Q HA -0.176 4.166 4.340 0.004 0.000 0.280 357 Q C -1.052 174.931 176.000 -0.028 0.000 1.234 357 Q CA 0.534 56.307 55.803 -0.051 0.000 0.873 357 Q CB -1.718 26.983 28.738 -0.061 0.000 1.256 357 Q HN 0.372 nan 8.270 nan 0.000 0.475 358 L N 0.358 121.567 121.223 -0.023 0.000 2.431 358 L HA 0.612 4.954 4.340 0.004 0.000 0.266 358 L C -2.078 174.778 176.870 -0.024 0.000 0.978 358 L CA -2.132 52.701 54.840 -0.013 0.000 0.822 358 L CB 1.841 43.900 42.059 -0.001 0.000 1.310 358 L HN -0.129 nan 8.230 nan 0.000 0.409 359 P HA 0.158 nan 4.420 nan 0.000 0.277 359 P C -0.697 176.562 177.300 -0.069 0.000 1.240 359 P CA -0.355 62.716 63.100 -0.048 0.000 0.798 359 P CB 1.469 33.155 31.700 -0.024 0.000 0.979 360 V N 3.533 123.342 119.914 -0.176 0.000 2.488 360 V HA 0.044 4.166 4.120 0.004 0.000 0.277 360 V C 1.194 177.251 176.094 -0.061 0.000 1.046 360 V CA -0.339 61.815 62.300 -0.243 0.000 0.986 360 V CB -0.381 31.024 31.823 -0.697 0.000 0.989 360 V HN 0.638 nan 8.190 nan 0.000 0.475 361 H N 3.442 122.512 119.070 0.001 0.000 2.871 361 H HA 0.028 4.586 4.556 0.004 0.000 0.355 361 H C 0.976 176.318 175.328 0.023 0.000 1.092 361 H CA -0.010 56.054 56.048 0.027 0.000 1.420 361 H CB 1.079 30.877 29.762 0.059 0.000 1.400 361 H HN 0.764 nan 8.280 nan 0.000 0.604 362 E N 2.764 122.609 120.200 -0.593 0.000 2.219 362 E HA -0.172 4.181 4.350 0.004 0.000 0.198 362 E C 1.386 177.906 176.600 -0.133 0.000 0.998 362 E CA 1.301 57.498 56.400 -0.338 0.000 0.818 362 E CB 0.120 29.587 29.700 -0.387 0.000 0.741 362 E HN 0.539 nan 8.360 nan 0.000 0.477 363 R N -0.355 120.144 120.500 -0.002 0.000 2.468 363 R HA 0.137 4.480 4.340 0.004 0.000 0.280 363 R C -0.146 176.230 176.300 0.126 0.000 0.963 363 R CA -0.199 55.961 56.100 0.099 0.000 1.083 363 R CB 0.006 30.393 30.300 0.146 0.000 1.200 363 R HN 0.257 nan 8.270 nan 0.000 0.541 364 H N 2.600 121.730 119.070 0.101 0.000 3.004 364 H HA 0.066 4.625 4.556 0.004 0.000 0.316 364 H C -2.156 173.213 175.328 0.069 0.000 1.014 364 H CA -1.232 54.886 56.048 0.116 0.000 1.454 364 H CB 0.685 30.549 29.762 0.171 0.000 1.472 364 H HN -0.159 nan 8.280 nan 0.000 0.571 365 P HA -0.175 nan 4.420 nan 0.000 0.261 365 P C -0.468 176.942 177.300 0.183 0.000 1.165 365 P CA 0.945 64.013 63.100 -0.053 0.000 0.759 365 P CB 0.095 31.738 31.700 -0.095 0.000 0.772 366 Y N 1.021 121.379 120.300 0.097 0.000 3.049 366 Y HA -0.320 4.232 4.550 0.004 0.000 0.478 366 Y C 1.956 178.009 175.900 0.256 0.000 1.177 366 Y CA 2.180 60.374 58.100 0.157 0.000 2.663 366 Y CB -2.356 36.166 38.460 0.104 0.000 0.854 366 Y HN 0.526 nan 8.280 nan 0.000 0.525 367 G N -0.409 108.658 108.800 0.445 0.000 2.850 367 G HA2 0.404 4.366 3.960 0.004 0.000 0.211 367 G HA3 0.404 4.366 3.960 0.004 0.000 0.211 367 G C 0.987 175.974 174.900 0.145 0.000 1.124 367 G CA 0.316 45.650 45.100 0.390 0.000 0.769 367 G HN 0.711 nan 8.290 nan 0.000 0.535 368 G N 0.455 109.327 108.800 0.120 0.000 2.491 368 G HA2 0.262 4.224 3.960 0.004 0.000 0.238 368 G HA3 0.262 4.224 3.960 0.004 0.000 0.238 368 G C 0.475 175.378 174.900 0.005 0.000 1.277 368 G CA -0.101 45.018 45.100 0.031 0.000 0.851 368 G HN -0.006 nan 8.290 nan 0.000 0.573 369 D N 0.735 121.122 120.400 -0.023 0.000 2.172 369 D HA -0.138 4.504 4.640 0.004 0.000 0.196 369 D C 2.291 178.608 176.300 0.028 0.000 0.999 369 D CA 1.121 55.121 54.000 0.001 0.000 0.856 369 D CB 0.120 40.901 40.800 -0.032 0.000 0.934 369 D HN 0.327 nan 8.370 nan 0.000 0.453 370 L N 0.334 121.561 121.223 0.006 0.000 2.607 370 L HA 0.061 4.403 4.340 0.004 0.000 0.228 370 L C 2.017 178.895 176.870 0.012 0.000 1.123 370 L CA -0.060 54.811 54.840 0.051 0.000 0.890 370 L CB 0.408 42.501 42.059 0.056 0.000 1.103 370 L HN -0.052 nan 8.230 nan 0.000 0.468 371 V N -4.067 115.774 119.914 -0.121 0.000 3.041 371 V HA -0.143 3.980 4.120 0.004 0.000 0.260 371 V C 1.203 177.001 176.094 -0.494 0.000 1.105 371 V CA 1.038 63.140 62.300 -0.330 0.000 1.125 371 V CB -0.893 30.650 31.823 -0.466 0.000 0.730 371 V HN 0.339 nan 8.190 nan 0.000 0.479 372 Y N 1.884 122.272 120.300 0.146 0.000 2.681 372 Y HA 0.449 5.001 4.550 0.004 0.000 0.267 372 Y C 1.218 177.257 175.900 0.233 0.000 1.166 372 Y CA -0.259 57.964 58.100 0.205 0.000 1.209 372 Y CB -0.412 38.160 38.460 0.187 0.000 1.161 372 Y HN 0.373 nan 8.280 nan 0.000 0.534 373 T N -1.302 113.394 114.554 0.237 0.000 2.928 373 T HA 0.852 5.205 4.350 0.004 0.000 0.284 373 T C -0.157 174.702 174.700 0.263 0.000 1.008 373 T CA -0.783 61.412 62.100 0.160 0.000 1.057 373 T CB 2.185 71.108 68.868 0.091 0.000 1.018 373 T HN 0.181 nan 8.240 nan 0.000 0.493 374 A N 1.694 124.629 122.820 0.192 0.000 2.353 374 A HA 0.713 5.036 4.320 0.004 0.000 0.299 374 A C -0.198 177.421 177.584 0.059 0.000 1.089 374 A CA -0.859 51.327 52.037 0.248 0.000 0.736 374 A CB 0.550 19.774 19.000 0.372 0.000 1.195 374 A HN 0.770 nan 8.150 nan 0.000 0.447 375 F N 1.374 121.318 119.950 -0.010 0.000 2.656 375 F HA 0.162 4.691 4.527 0.004 0.000 0.291 375 F C 1.743 177.484 175.800 -0.098 0.000 1.122 375 F CA 0.821 58.790 58.000 -0.052 0.000 1.427 375 F CB 0.440 39.404 39.000 -0.061 0.000 1.125 375 F HN 0.504 nan 8.300 nan 0.000 0.583 376 S N 0.368 116.067 115.700 -0.001 0.000 2.505 376 S HA 0.333 4.805 4.470 0.004 0.000 0.276 376 S C 1.531 176.068 174.600 -0.105 0.000 1.274 376 S CA 0.019 58.105 58.200 -0.190 0.000 1.053 376 S CB 1.103 63.887 63.200 -0.693 0.000 0.919 376 S HN 0.373 nan 8.310 nan 0.000 0.490 377 G N 3.447 112.208 108.800 -0.065 0.000 2.440 377 G HA2 -0.244 3.719 3.960 0.004 0.000 0.218 377 G HA3 -0.244 3.719 3.960 0.004 0.000 0.218 377 G C 1.729 176.630 174.900 0.001 0.000 1.154 377 G CA 1.156 46.244 45.100 -0.020 0.000 0.767 377 G HN 1.008 nan 8.290 nan 0.000 0.552 378 S N -0.184 115.507 115.700 -0.015 0.000 2.383 378 S HA -0.099 4.374 4.470 0.004 0.000 0.227 378 S C 1.941 176.615 174.600 0.123 0.000 1.026 378 S CA 1.409 59.643 58.200 0.056 0.000 0.981 378 S CB -0.814 62.429 63.200 0.072 0.000 0.818 378 S HN 0.679 nan 8.310 nan 0.000 0.472 379 H N 1.369 120.330 119.070 -0.182 0.000 2.357 379 H HA -0.027 4.533 4.556 0.005 0.000 0.301 379 H C 2.586 177.862 175.328 -0.087 0.000 1.082 379 H CA 1.440 57.263 56.048 -0.377 0.000 1.342 379 H CB -0.113 29.240 29.762 -0.681 0.000 1.389 379 H HN 0.509 nan 8.280 nan 0.000 0.511 380 Q N 0.560 120.434 119.800 0.122 0.000 2.084 380 Q HA -0.154 4.189 4.340 0.004 0.000 0.202 380 Q C 1.754 177.824 176.000 0.118 0.000 0.978 380 Q CA 1.510 57.412 55.803 0.164 0.000 0.844 380 Q CB 0.111 28.935 28.738 0.143 0.000 0.898 380 Q HN 0.466 nan 8.270 nan 0.000 0.426 381 D N 0.299 120.752 120.400 0.088 0.000 2.117 381 D HA -0.128 4.514 4.640 0.004 0.000 0.197 381 D C 1.762 178.103 176.300 0.067 0.000 0.987 381 D CA 1.386 55.427 54.000 0.069 0.000 0.829 381 D CB -0.268 40.567 40.800 0.057 0.000 0.961 381 D HN 0.277 nan 8.370 nan 0.000 0.460 382 A N 0.543 123.426 122.820 0.104 0.000 1.933 382 A HA -0.123 4.200 4.320 0.004 0.000 0.218 382 A C 2.362 179.976 177.584 0.050 0.000 1.175 382 A CA 0.835 52.939 52.037 0.111 0.000 0.628 382 A CB -0.675 18.485 19.000 0.266 0.000 0.814 382 A HN 0.190 nan 8.150 nan 0.000 0.444 383 I N 0.091 120.689 120.570 0.048 0.000 2.179 383 I HA -0.275 3.898 4.170 0.004 0.000 0.242 383 I C 2.138 178.193 176.117 -0.104 0.000 1.088 383 I CA 1.264 62.510 61.300 -0.089 0.000 1.357 383 I CB -0.494 37.350 38.000 -0.261 0.000 1.051 383 I HN 0.288 nan 8.210 nan 0.000 0.409 384 N N 1.233 119.918 118.700 -0.024 0.000 2.094 384 N HA -0.198 4.544 4.740 0.004 0.000 0.191 384 N C 1.744 177.241 175.510 -0.023 0.000 1.023 384 N CA 1.408 54.460 53.050 0.003 0.000 0.857 384 N CB -0.296 38.218 38.487 0.045 0.000 1.013 384 N HN 0.388 nan 8.380 nan 0.000 0.426 385 K N -0.031 120.355 120.400 -0.024 0.000 2.097 385 K HA -0.007 4.315 4.320 0.004 0.000 0.205 385 K C 2.129 178.684 176.600 -0.076 0.000 1.050 385 K CA 1.138 57.403 56.287 -0.036 0.000 0.938 385 K CB -0.325 32.162 32.500 -0.022 0.000 0.718 385 K HN 0.206 nan 8.250 nan 0.000 0.442 386 G N 1.509 110.239 108.800 -0.117 0.000 2.421 386 G HA2 -0.228 3.734 3.960 0.004 0.000 0.216 386 G HA3 -0.228 3.734 3.960 0.004 0.000 0.216 386 G C 1.492 176.262 174.900 -0.217 0.000 1.171 386 G CA 0.601 45.584 45.100 -0.196 0.000 0.775 386 G HN 0.078 nan 8.290 nan 0.000 0.543 387 L N 0.440 121.548 121.223 -0.192 0.000 2.017 387 L HA -0.073 4.270 4.340 0.004 0.000 0.208 387 L C 2.623 179.448 176.870 -0.074 0.000 1.073 387 L CA 1.287 56.040 54.840 -0.144 0.000 0.745 387 L CB -0.442 41.578 42.059 -0.066 0.000 0.894 387 L HN 0.093 nan 8.230 nan 0.000 0.432 388 D N 0.271 120.641 120.400 -0.049 0.000 2.123 388 D HA -0.194 4.449 4.640 0.004 0.000 0.196 388 D C 2.211 178.489 176.300 -0.037 0.000 0.992 388 D CA 1.632 55.616 54.000 -0.027 0.000 0.833 388 D CB -0.124 40.666 40.800 -0.017 0.000 0.954 388 D HN 0.339 nan 8.370 nan 0.000 0.455 389 A N 0.363 123.148 122.820 -0.059 0.000 1.930 389 A HA -0.131 4.192 4.320 0.004 0.000 0.217 389 A C 2.266 179.814 177.584 -0.060 0.000 1.175 389 A CA 1.153 53.155 52.037 -0.058 0.000 0.627 389 A CB -0.478 18.479 19.000 -0.073 0.000 0.815 389 A HN 0.149 nan 8.150 nan 0.000 0.443 390 M N -0.746 118.804 119.600 -0.083 0.000 2.086 390 M HA -0.157 4.326 4.480 0.004 0.000 0.261 390 M C 2.447 178.735 176.300 -0.021 0.000 1.067 390 M CA 2.020 57.282 55.300 -0.064 0.000 1.116 390 M CB -0.307 32.236 32.600 -0.096 0.000 1.348 390 M HN 0.422 nan 8.290 nan 0.000 0.407 391 K N 0.333 120.726 120.400 -0.012 0.000 2.063 391 K HA -0.125 4.198 4.320 0.004 0.000 0.208 391 K C 1.947 178.549 176.600 0.004 0.000 1.048 391 K CA 1.428 57.719 56.287 0.008 0.000 0.928 391 K CB -1.228 31.281 32.500 0.015 0.000 0.713 391 K HN 0.407 nan 8.250 nan 0.000 0.442 392 L N 1.238 122.458 121.223 -0.006 0.000 2.042 392 L HA -0.150 4.193 4.340 0.004 0.000 0.210 392 L C 2.247 179.114 176.870 -0.005 0.000 1.076 392 L CA 2.748 57.585 54.840 -0.006 0.000 0.749 392 L CB -1.253 40.799 42.059 -0.011 0.000 0.893 392 L HN 0.623 nan 8.230 nan 0.000 0.432 393 D N -0.489 119.905 120.400 -0.010 0.000 2.117 393 D HA -0.089 4.553 4.640 0.004 0.000 0.197 393 D C 2.253 178.555 176.300 0.002 0.000 0.987 393 D CA 1.576 55.572 54.000 -0.007 0.000 0.829 393 D CB -0.385 40.407 40.800 -0.014 0.000 0.961 393 D HN 0.554 nan 8.370 nan 0.000 0.460 394 A N 0.919 123.744 122.820 0.008 0.000 1.898 394 A HA -0.172 4.150 4.320 0.004 0.000 0.216 394 A C 1.771 179.364 177.584 0.015 0.000 1.181 394 A CA 1.606 53.654 52.037 0.017 0.000 0.620 394 A CB -0.373 18.643 19.000 0.027 0.000 0.819 394 A HN 0.029 nan 8.150 nan 0.000 0.442 395 D N 0.160 120.567 120.400 0.012 0.000 2.144 395 D HA -0.031 4.611 4.640 0.004 0.000 0.199 395 D C 2.181 178.486 176.300 0.007 0.000 0.984 395 D CA 1.441 55.448 54.000 0.010 0.000 0.834 395 D CB -0.406 40.400 40.800 0.009 0.000 0.955 395 D HN 0.426 nan 8.370 nan 0.000 0.465 396 A N 0.804 123.627 122.820 0.005 0.000 1.930 396 A HA 0.030 4.353 4.320 0.004 0.000 0.217 396 A C 2.154 179.740 177.584 0.004 0.000 1.175 396 A CA 1.832 53.871 52.037 0.003 0.000 0.627 396 A CB -0.413 18.587 19.000 -0.000 0.000 0.815 396 A HN 0.225 nan 8.150 nan 0.000 0.443 397 A N -1.632 121.192 122.820 0.006 0.000 2.251 397 A HA 0.392 4.714 4.320 0.004 0.000 0.209 397 A C 1.011 178.601 177.584 0.010 0.000 1.187 397 A CA 1.505 53.546 52.037 0.008 0.000 0.823 397 A CB -1.343 17.662 19.000 0.009 0.000 0.846 397 A HN 1.633 nan 8.150 nan 0.000 0.486 398 D N -1.377 119.029 120.400 0.010 0.000 2.686 398 D HA -0.117 4.525 4.640 0.004 0.000 0.235 398 D C 0.043 176.352 176.300 0.015 0.000 1.160 398 D CA 1.025 55.032 54.000 0.011 0.000 0.645 398 D CB -2.481 38.325 40.800 0.009 0.000 1.039 398 D HN 0.559 nan 8.370 nan 0.000 0.423 399 C N 0.333 119.644 119.300 0.018 0.000 2.719 399 C HA 0.748 5.211 4.460 0.004 0.000 0.327 399 C C 0.218 175.225 174.990 0.029 0.000 1.238 399 C CA -1.032 57.999 59.018 0.023 0.000 1.727 399 C CB 2.047 29.802 27.740 0.025 0.000 2.256 399 C HN 0.703 nan 8.230 nan 0.000 0.489 400 D N 1.077 121.497 120.400 0.034 0.000 2.343 400 D HA 0.048 4.690 4.640 0.004 0.000 0.255 400 D C 0.943 177.276 176.300 0.055 0.000 1.187 400 D CA 0.297 54.323 54.000 0.042 0.000 0.875 400 D CB 1.439 42.264 40.800 0.042 0.000 1.136 400 D HN 0.365 nan 8.370 nan 0.000 0.469 401 V N 4.368 124.318 119.914 0.061 0.000 2.453 401 V HA -0.246 3.876 4.120 0.004 0.000 0.252 401 V C 1.150 177.312 176.094 0.114 0.000 1.068 401 V CA 1.935 64.282 62.300 0.079 0.000 1.070 401 V CB -0.148 31.721 31.823 0.078 0.000 0.664 401 V HN 0.532 nan 8.190 nan 0.000 0.461 402 D N -0.123 120.340 120.400 0.105 0.000 2.350 402 D HA -0.079 4.564 4.640 0.004 0.000 0.216 402 D C 1.383 177.744 176.300 0.101 0.000 0.968 402 D CA 1.000 55.068 54.000 0.114 0.000 0.894 402 D CB -0.136 40.715 40.800 0.085 0.000 0.909 402 D HN 0.549 nan 8.370 nan 0.000 0.520 403 D N -0.732 119.720 120.400 0.086 0.000 2.369 403 D HA 0.112 4.755 4.640 0.004 0.000 0.211 403 D C 0.788 177.134 176.300 0.078 0.000 1.077 403 D CA 0.079 54.124 54.000 0.074 0.000 0.842 403 D CB 0.574 41.406 40.800 0.054 0.000 0.947 403 D HN 0.218 nan 8.370 nan 0.000 0.509 404 M N 0.315 119.971 119.600 0.093 0.000 2.471 404 M HA 0.233 4.716 4.480 0.004 0.000 0.309 404 M C -0.149 176.219 176.300 0.113 0.000 1.186 404 M CA -1.195 54.155 55.300 0.083 0.000 1.008 404 M CB 1.813 34.451 32.600 0.064 0.000 1.551 404 M HN -0.205 nan 8.290 nan 0.000 0.477 405 L N 2.616 123.887 121.223 0.081 0.000 2.667 405 L HA -0.103 4.240 4.340 0.004 0.000 0.278 405 L C -0.723 176.233 176.870 0.144 0.000 1.217 405 L CA 0.915 55.810 54.840 0.092 0.000 0.935 405 L CB -0.022 42.062 42.059 0.041 0.000 1.193 405 L HN 0.581 nan 8.230 nan 0.000 0.493 406 W N 7.279 128.567 121.300 -0.019 0.000 2.368 406 W HA 0.161 4.820 4.660 -0.001 0.000 0.316 406 W C -0.824 175.682 176.519 -0.022 0.000 1.375 406 W CA -0.560 56.778 57.345 -0.011 0.000 1.261 406 W CB 0.748 30.206 29.460 -0.004 0.000 1.298 406 W HN 0.540 nan 8.180 nan 0.000 0.539 407 Q N 6.009 125.519 119.800 -0.483 0.000 3.244 407 Q HA 0.244 4.586 4.340 0.004 0.000 0.249 407 Q C -1.306 174.332 176.000 -0.603 0.000 0.951 407 Q CA -0.304 55.252 55.803 -0.411 0.000 0.740 407 Q CB 1.474 30.078 28.738 -0.223 0.000 1.334 407 Q HN 0.285 nan 8.270 nan 0.000 0.448 408 V N 2.417 121.874 119.914 -0.761 0.000 2.569 408 V HA 0.373 4.496 4.120 0.004 0.000 0.301 408 V C -2.314 173.588 176.094 -0.320 0.000 1.044 408 V CA -1.891 60.025 62.300 -0.639 0.000 0.874 408 V CB 2.210 33.431 31.823 -1.004 0.000 1.002 408 V HN 0.358 nan 8.190 nan 0.000 0.424 409 P HA 0.169 nan 4.420 nan 0.000 0.266 409 P C -0.190 176.994 177.300 -0.194 0.000 1.195 409 P CA 0.664 63.554 63.100 -0.350 0.000 0.768 409 P CB 0.035 31.527 31.700 -0.347 0.000 0.838 410 Y N -1.186 119.067 120.300 -0.078 0.000 4.545 410 Y HA -0.251 4.302 4.550 0.006 0.000 0.306 410 Y C 0.395 176.335 175.900 0.067 0.000 1.060 410 Y CA 0.298 58.369 58.100 -0.048 0.000 1.834 410 Y CB -1.855 36.541 38.460 -0.108 0.000 1.008 410 Y HN 0.236 nan 8.280 nan 0.000 0.436 411 L N 3.256 124.624 121.223 0.241 0.000 2.301 411 L HA 0.296 4.638 4.340 0.004 0.000 0.278 411 L C -1.397 175.747 176.870 0.456 0.000 1.022 411 L CA -1.811 53.258 54.840 0.383 0.000 0.854 411 L CB 1.284 43.661 42.059 0.530 0.000 1.226 411 L HN -0.248 nan 8.230 nan 0.000 0.429 412 P HA -0.113 nan 4.420 nan 0.000 0.218 412 P C 0.254 177.730 177.300 0.293 0.000 1.148 412 P CA 1.319 64.579 63.100 0.268 0.000 0.822 412 P CB 0.264 32.069 31.700 0.173 0.000 0.784 413 I N -4.597 116.094 120.570 0.200 0.000 2.892 413 I HA 0.537 4.710 4.170 0.004 0.000 0.306 413 I C -0.609 175.034 176.117 -0.789 0.000 1.078 413 I CA -1.555 59.619 61.300 -0.209 0.000 1.032 413 I CB 1.898 39.965 38.000 0.111 0.000 1.229 413 I HN -0.414 nan 8.210 nan 0.000 0.435 414 D N 4.821 124.227 120.400 -1.655 0.000 2.412 414 D HA 0.161 4.803 4.640 0.004 0.000 0.257 414 D C -1.744 174.172 176.300 -0.640 0.000 1.217 414 D CA -1.787 51.196 54.000 -1.695 0.000 0.897 414 D CB 1.431 41.452 40.800 -1.298 0.000 1.132 414 D HN 0.332 nan 8.370 nan 0.000 0.493 415 P HA -0.138 nan 4.420 nan 0.000 0.218 415 P C 1.363 178.434 177.300 -0.381 0.000 1.148 415 P CA 0.676 63.417 63.100 -0.599 0.000 0.822 415 P CB 0.274 31.680 31.700 -0.490 0.000 0.784 416 R N -0.710 119.646 120.500 -0.240 0.000 2.152 416 R HA -0.102 4.241 4.340 0.004 0.000 0.232 416 R C 1.592 177.818 176.300 -0.124 0.000 1.117 416 R CA 1.381 57.401 56.100 -0.133 0.000 0.981 416 R CB -2.029 28.237 30.300 -0.056 0.000 0.870 416 R HN 0.393 nan 8.270 nan 0.000 0.451 417 D N 0.035 120.345 120.400 -0.149 0.000 2.350 417 D HA -0.057 4.585 4.640 0.004 0.000 0.216 417 D C 1.390 177.595 176.300 -0.158 0.000 0.968 417 D CA 1.323 55.267 54.000 -0.094 0.000 0.894 417 D CB 0.185 41.018 40.800 0.055 0.000 0.909 417 D HN 0.456 nan 8.370 nan 0.000 0.520 418 V N -4.633 115.191 119.914 -0.151 0.000 3.159 418 V HA 0.584 4.707 4.120 0.004 0.000 0.333 418 V C 1.221 177.272 176.094 -0.071 0.000 1.424 418 V CA 0.179 62.415 62.300 -0.107 0.000 1.125 418 V CB 0.302 32.099 31.823 -0.042 0.000 1.075 418 V HN 0.103 nan 8.190 nan 0.000 0.482 419 G N 0.810 109.558 108.800 -0.086 0.000 2.143 419 G HA2 -0.204 3.759 3.960 0.004 0.000 0.249 419 G HA3 -0.204 3.759 3.960 0.004 0.000 0.249 419 G C 0.343 175.215 174.900 -0.045 0.000 0.981 419 G CA 0.375 45.448 45.100 -0.045 0.000 0.665 419 G HN 0.578 nan 8.290 nan 0.000 0.528 420 R N -0.450 119.976 120.500 -0.123 0.000 2.810 420 R HA 0.809 5.152 4.340 0.004 0.000 0.245 420 R C -0.448 175.781 176.300 -0.120 0.000 1.168 420 R CA -0.118 55.904 56.100 -0.131 0.000 1.096 420 R CB 0.805 30.944 30.300 -0.268 0.000 1.259 420 R HN 0.165 nan 8.270 nan 0.000 0.518 421 T N 0.761 115.290 114.554 -0.042 0.000 2.921 421 T HA 0.167 4.519 4.350 0.004 0.000 0.297 421 T C -1.010 173.767 174.700 0.127 0.000 1.013 421 T CA -0.600 61.526 62.100 0.043 0.000 0.990 421 T CB 1.035 69.942 68.868 0.065 0.000 1.023 421 T HN 0.403 nan 8.240 nan 0.000 0.447 422 Y N 2.849 123.205 120.300 0.093 0.000 2.620 422 Y HA 0.264 4.817 4.550 0.005 0.000 0.330 422 Y C 0.376 176.347 175.900 0.119 0.000 1.186 422 Y CA -0.351 57.847 58.100 0.164 0.000 1.467 422 Y CB 0.379 38.960 38.460 0.202 0.000 1.262 422 Y HN 0.682 nan 8.280 nan 0.000 0.550 423 E N 5.408 125.254 120.200 -0.590 0.000 2.220 423 E HA 0.612 4.964 4.350 0.004 0.000 0.256 423 E C -1.470 174.659 176.600 -0.785 0.000 0.881 423 E CA -0.961 55.082 56.400 -0.595 0.000 0.766 423 E CB 0.803 30.362 29.700 -0.235 0.000 1.187 423 E HN 0.866 nan 8.360 nan 0.000 0.419 424 A N 4.122 126.464 122.820 -0.797 0.000 2.347 424 A HA 0.363 4.686 4.320 0.004 0.000 0.287 424 A C -0.283 177.082 177.584 -0.365 0.000 1.199 424 A CA -0.447 51.339 52.037 -0.418 0.000 0.851 424 A CB 0.508 19.384 19.000 -0.207 0.000 1.118 424 A HN 0.419 nan 8.150 nan 0.000 0.525 425 V N 5.027 124.666 119.914 -0.459 0.000 2.407 425 V HA 0.276 4.399 4.120 0.004 0.000 0.278 425 V C -0.030 175.844 176.094 -0.366 0.000 1.037 425 V CA -0.434 61.535 62.300 -0.552 0.000 0.900 425 V CB 0.984 32.119 31.823 -1.147 0.000 0.983 425 V HN 0.663 nan 8.190 nan 0.000 0.459 426 I N 4.620 125.047 120.570 -0.238 0.000 2.412 426 I HA 0.499 4.671 4.170 0.004 0.000 0.296 426 I C 0.267 176.339 176.117 -0.075 0.000 0.987 426 I CA -0.912 60.306 61.300 -0.137 0.000 1.180 426 I CB 1.718 39.632 38.000 -0.143 0.000 1.340 426 I HN 0.531 nan 8.210 nan 0.000 0.455 427 R N 3.581 124.071 120.500 -0.017 0.000 2.340 427 R HA 0.443 4.786 4.340 0.004 0.000 0.300 427 R C -0.780 175.531 176.300 0.019 0.000 1.069 427 R CA -0.270 55.845 56.100 0.024 0.000 0.984 427 R CB 0.796 31.125 30.300 0.050 0.000 1.003 427 R HN 0.371 nan 8.270 nan 0.000 0.459 428 V N 2.662 122.597 119.914 0.035 0.000 2.370 428 V HA 0.408 4.530 4.120 0.004 0.000 0.283 428 V C 1.003 177.127 176.094 0.051 0.000 1.023 428 V CA -0.728 61.602 62.300 0.050 0.000 0.857 428 V CB 0.751 32.619 31.823 0.075 0.000 0.985 428 V HN 0.941 nan 8.190 nan 0.000 0.443 435 G N -1.010 107.760 108.800 -0.049 0.000 2.976 435 G HA2 0.989 4.952 3.960 0.004 0.000 0.276 435 G HA3 0.989 4.952 3.960 0.004 0.000 0.276 435 G C 0.443 175.394 174.900 0.085 0.000 1.207 435 G CA -0.100 45.041 45.100 0.069 0.000 0.803 435 G HN 1.848 nan 8.290 nan 0.000 0.572 436 G N -2.304 106.546 108.800 0.084 0.000 2.785 436 G HA2 0.172 4.134 3.960 0.004 0.000 0.686 436 G HA3 0.172 4.134 3.960 0.004 0.000 0.686 436 G C 0.686 175.649 174.900 0.105 0.000 1.155 436 G CA 0.059 45.205 45.100 0.075 0.000 0.760 436 G HN 1.396 nan 8.290 nan 0.000 0.624 437 V N 2.175 122.131 119.914 0.070 0.000 2.255 437 V HA -0.138 3.985 4.120 0.004 0.000 0.247 437 V C 3.430 179.574 176.094 0.085 0.000 1.051 437 V CA 3.512 65.873 62.300 0.101 0.000 1.018 437 V CB -1.413 30.471 31.823 0.102 0.000 0.641 437 V HN 1.866 nan 8.190 nan 0.000 0.445 438 A N -0.926 121.923 122.820 0.048 0.000 1.873 438 A HA -0.315 4.008 4.320 0.004 0.000 0.218 438 A C 2.192 179.791 177.584 0.025 0.000 1.193 438 A CA 2.430 54.470 52.037 0.004 0.000 0.629 438 A CB -0.918 18.070 19.000 -0.020 0.000 0.826 438 A HN 0.645 nan 8.150 nan 0.000 0.447 439 Y N 0.325 120.599 120.300 -0.043 0.000 2.181 439 Y HA -0.164 4.389 4.550 0.004 0.000 0.288 439 Y C 2.097 177.975 175.900 -0.038 0.000 1.146 439 Y CA 1.780 59.853 58.100 -0.045 0.000 1.164 439 Y CB -0.170 38.269 38.460 -0.035 0.000 0.982 439 Y HN 0.277 nan 8.280 nan 0.000 0.515 440 I N -0.838 119.754 120.570 0.038 0.000 2.252 440 I HA -0.313 3.860 4.170 0.004 0.000 0.245 440 I C 2.194 178.279 176.117 -0.053 0.000 1.102 440 I CA 0.913 62.197 61.300 -0.028 0.000 1.385 440 I CB -0.374 37.681 38.000 0.091 0.000 1.064 440 I HN 0.286 nan 8.210 nan 0.000 0.414 441 M N 0.584 120.183 119.600 -0.003 0.000 2.108 441 M HA -0.237 4.246 4.480 0.004 0.000 0.261 441 M C 2.296 178.543 176.300 -0.088 0.000 1.066 441 M CA 1.811 57.104 55.300 -0.011 0.000 1.107 441 M CB -1.102 31.423 32.600 -0.126 0.000 1.356 441 M HN 0.093 nan 8.290 nan 0.000 0.406 442 K N 0.174 120.475 120.400 -0.166 0.000 2.001 442 K HA -0.062 4.261 4.320 0.004 0.000 0.208 442 K C 1.827 178.266 176.600 -0.269 0.000 1.048 442 K CA 2.085 58.244 56.287 -0.213 0.000 0.932 442 K CB -0.671 31.683 32.500 -0.243 0.000 0.715 442 K HN 0.276 nan 8.250 nan 0.000 0.437 443 T N 0.810 115.133 114.554 -0.385 0.000 2.777 443 T HA -0.067 4.285 4.350 0.004 0.000 0.266 443 T C 0.930 175.428 174.700 -0.337 0.000 1.040 443 T CA 1.692 63.558 62.100 -0.390 0.000 1.141 443 T CB -0.289 68.262 68.868 -0.528 0.000 0.868 443 T HN 0.269 nan 8.240 nan 0.000 0.444 444 D N -0.289 119.874 120.400 -0.394 0.000 2.346 444 D HA 0.048 4.691 4.640 0.004 0.000 0.206 444 D C 1.382 177.096 176.300 -0.976 0.000 1.001 444 D CA 0.682 54.303 54.000 -0.632 0.000 0.871 444 D CB 0.113 40.501 40.800 -0.687 0.000 0.943 444 D HN 0.501 nan 8.370 nan 0.000 0.518 445 H N -1.889 116.987 119.070 -0.324 0.000 3.398 445 H HA 0.302 4.861 4.556 0.004 0.000 0.260 445 H C 1.224 176.422 175.328 -0.217 0.000 1.189 445 H CA 0.583 56.394 56.048 -0.396 0.000 1.145 445 H CB 1.293 30.689 29.762 -0.609 0.000 1.599 445 H HN 0.094 nan 8.280 nan 0.000 0.615 446 G N 1.842 110.583 108.800 -0.099 0.000 2.153 446 G HA2 -0.273 3.690 3.960 0.004 0.000 0.252 446 G HA3 -0.273 3.690 3.960 0.004 0.000 0.252 446 G C 0.055 174.998 174.900 0.072 0.000 0.994 446 G CA 0.301 45.376 45.100 -0.041 0.000 0.698 446 G HN 0.248 nan 8.290 nan 0.000 0.521 447 L N 1.035 122.298 121.223 0.066 0.000 2.296 447 L HA 0.564 4.907 4.340 0.004 0.000 0.286 447 L C 0.187 177.076 176.870 0.030 0.000 1.023 447 L CA -0.630 54.336 54.840 0.210 0.000 0.812 447 L CB 2.015 44.178 42.059 0.174 0.000 1.223 447 L HN 0.057 nan 8.230 nan 0.000 0.421 448 S N 4.829 120.535 115.700 0.010 0.000 2.466 448 S HA 0.429 4.902 4.470 0.004 0.000 0.313 448 S C 0.033 174.444 174.600 -0.315 0.000 1.078 448 S CA -0.587 57.478 58.200 -0.225 0.000 1.115 448 S CB 0.063 63.012 63.200 -0.418 0.000 1.006 448 S HN 0.362 nan 8.310 nan 0.000 0.487 449 L N 4.453 125.454 121.223 -0.370 0.000 2.410 449 L HA 0.256 4.598 4.340 0.004 0.000 0.273 449 L C -2.156 174.318 176.870 -0.661 0.000 1.144 449 L CA -1.906 52.573 54.840 -0.602 0.000 0.863 449 L CB -0.179 41.652 42.059 -0.380 0.000 1.140 449 L HN 0.220 nan 8.230 nan 0.000 0.463 450 P HA -0.018 nan 4.420 nan 0.000 0.265 450 P C 0.779 177.704 177.300 -0.626 0.000 1.187 450 P CA 0.208 62.800 63.100 -0.847 0.000 0.766 450 P CB 0.568 31.610 31.700 -1.096 0.000 0.820 451 R N 4.076 124.329 120.500 -0.412 0.000 2.096 451 R HA -0.228 4.114 4.340 0.004 0.000 0.240 451 R C 2.078 178.245 176.300 -0.221 0.000 1.139 451 R CA 2.143 58.091 56.100 -0.252 0.000 0.952 451 R CB -1.764 28.448 30.300 -0.147 0.000 0.854 451 R HN 0.517 nan 8.270 nan 0.000 0.436 452 R N -0.323 120.068 120.500 -0.181 0.000 2.115 452 R HA 0.077 4.419 4.340 0.004 0.000 0.230 452 R C 2.495 178.640 176.300 -0.258 0.000 1.111 452 R CA 1.330 57.418 56.100 -0.020 0.000 0.976 452 R CB -0.502 30.029 30.300 0.386 0.000 0.870 452 R HN 0.481 nan 8.270 nan 0.000 0.445 453 L N 1.091 121.775 121.223 -0.899 0.000 2.056 453 L HA -0.208 4.135 4.340 0.004 0.000 0.207 453 L C 2.196 178.892 176.870 -0.290 0.000 1.078 453 L CA 1.420 55.693 54.840 -0.946 0.000 0.749 453 L CB -0.099 41.189 42.059 -1.285 0.000 0.901 453 L HN 0.202 nan 8.230 nan 0.000 0.433 454 Q N -0.082 119.563 119.800 -0.259 0.000 2.077 454 Q HA -0.265 4.077 4.340 0.004 0.000 0.206 454 Q C 2.165 178.158 176.000 -0.012 0.000 0.989 454 Q CA 2.231 57.993 55.803 -0.069 0.000 0.853 454 Q CB -0.292 28.376 28.738 -0.118 0.000 0.907 454 Q HN 0.593 nan 8.270 nan 0.000 0.418 455 I N 0.474 121.010 120.570 -0.056 0.000 2.202 455 I HA -0.252 3.920 4.170 0.004 0.000 0.242 455 I C 2.535 178.663 176.117 0.018 0.000 1.091 455 I CA 1.151 62.425 61.300 -0.044 0.000 1.368 455 I CB -0.355 37.623 38.000 -0.036 0.000 1.058 455 I HN 0.278 nan 8.210 nan 0.000 0.410 456 E N 1.096 121.355 120.200 0.097 0.000 2.058 456 E HA -0.288 4.064 4.350 0.004 0.000 0.194 456 E C 2.209 178.958 176.600 0.249 0.000 0.997 456 E CA 1.625 58.143 56.400 0.197 0.000 0.801 456 E CB -0.143 29.750 29.700 0.321 0.000 0.746 456 E HN 0.421 nan 8.360 nan 0.000 0.450 457 F N 1.166 121.201 119.950 0.140 0.000 2.206 457 F HA -0.054 4.475 4.527 0.004 0.000 0.298 457 F C 2.302 178.165 175.800 0.105 0.000 1.090 457 F CA 1.436 59.560 58.000 0.208 0.000 1.323 457 F CB -0.526 38.650 39.000 0.294 0.000 1.028 457 F HN -0.072 nan 8.300 nan 0.000 0.492 458 S N 0.033 115.620 115.700 -0.189 0.000 2.400 458 S HA -0.255 4.218 4.470 0.004 0.000 0.232 458 S C 1.856 176.328 174.600 -0.213 0.000 1.025 458 S CA 1.391 59.408 58.200 -0.306 0.000 0.993 458 S CB -0.377 62.696 63.200 -0.211 0.000 0.808 458 S HN 0.439 nan 8.310 nan 0.000 0.478 459 Q N 0.936 120.674 119.800 -0.104 0.000 2.119 459 Q HA -0.014 4.329 4.340 0.004 0.000 0.201 459 Q C 2.047 178.025 176.000 -0.036 0.000 0.972 459 Q CA 1.129 56.904 55.803 -0.046 0.000 0.847 459 Q CB -0.459 28.291 28.738 0.018 0.000 0.903 459 Q HN 0.370 nan 8.270 nan 0.000 0.433 460 V N 0.322 120.219 119.914 -0.029 0.000 2.255 460 V HA -0.287 3.836 4.120 0.004 0.000 0.247 460 V C 2.134 178.175 176.094 -0.088 0.000 1.051 460 V CA 1.949 64.236 62.300 -0.022 0.000 1.018 460 V CB -0.562 31.303 31.823 0.071 0.000 0.641 460 V HN 0.394 nan 8.190 nan 0.000 0.445 461 I N -0.304 120.132 120.570 -0.223 0.000 2.286 461 I HA -0.251 3.921 4.170 0.004 0.000 0.248 461 I C 2.706 178.751 176.117 -0.120 0.000 1.115 461 I CA 1.466 62.639 61.300 -0.212 0.000 1.392 461 I CB -0.477 37.307 38.000 -0.359 0.000 1.065 461 I HN 0.380 nan 8.210 nan 0.000 0.418 462 Q N 1.629 121.363 119.800 -0.111 0.000 2.084 462 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 462 Q C 1.268 177.254 176.000 -0.023 0.000 0.978 462 Q CA 1.323 57.092 55.803 -0.057 0.000 0.844 462 Q CB 0.116 28.831 28.738 -0.039 0.000 0.898 462 Q HN 0.263 nan 8.270 nan 0.000 0.426 476 S N 1.346 117.084 115.700 0.063 0.000 2.592 476 S HA 0.612 5.084 4.470 0.004 0.000 0.271 476 S C -1.574 173.093 174.600 0.112 0.000 1.326 476 S CA -0.404 57.842 58.200 0.077 0.000 1.024 476 S CB 1.116 64.359 63.200 0.072 0.000 0.921 476 S HN 0.756 nan 8.310 nan 0.000 0.527 477 P HA -0.165 nan 4.420 nan 0.000 0.216 477 P C 1.409 178.849 177.300 0.232 0.000 1.154 477 P CA 1.414 64.613 63.100 0.166 0.000 0.865 477 P CB 0.058 31.829 31.700 0.118 0.000 0.789 478 K N 0.064 120.578 120.400 0.191 0.000 2.026 478 K HA -0.199 4.124 4.320 0.004 0.000 0.208 478 K C 2.046 178.782 176.600 0.226 0.000 1.048 478 K CA 1.595 58.017 56.287 0.225 0.000 0.929 478 K CB -0.293 32.302 32.500 0.158 0.000 0.713 478 K HN 0.042 nan 8.250 nan 0.000 0.439 479 E N 0.429 120.727 120.200 0.164 0.000 2.058 479 E HA -0.241 4.111 4.350 0.004 0.000 0.194 479 E C 2.018 178.725 176.600 0.179 0.000 0.997 479 E CA 1.726 58.209 56.400 0.137 0.000 0.801 479 E CB -0.089 29.667 29.700 0.094 0.000 0.746 479 E HN 0.363 nan 8.360 nan 0.000 0.450 480 M N 0.190 119.922 119.600 0.219 0.000 2.065 480 M HA -0.201 4.281 4.480 0.004 0.000 0.259 480 M C 2.177 178.725 176.300 0.413 0.000 1.069 480 M CA 1.705 57.195 55.300 0.316 0.000 1.110 480 M CB -0.331 32.448 32.600 0.298 0.000 1.328 480 M HN 0.365 nan 8.290 nan 0.000 0.405 481 W N 1.646 123.038 121.300 0.154 0.000 2.355 481 W HA -0.227 4.435 4.660 0.004 0.000 0.309 481 W C 1.394 177.976 176.519 0.105 0.000 1.206 481 W CA 1.734 59.088 57.345 0.015 0.000 1.284 481 W CB -0.515 28.875 29.460 -0.116 0.000 1.145 481 W HN 0.328 nan 8.180 nan 0.000 0.502 482 D N 0.802 121.220 120.400 0.030 0.000 2.133 482 D HA -0.194 4.449 4.640 0.004 0.000 0.195 482 D C 2.339 178.591 176.300 -0.079 0.000 0.997 482 D CA 2.236 56.196 54.000 -0.067 0.000 0.840 482 D CB -0.902 39.937 40.800 0.065 0.000 0.947 482 D HN 0.195 nan 8.370 nan 0.000 0.452 483 A N 0.120 122.981 122.820 0.068 0.000 1.902 483 A HA -0.153 4.169 4.320 0.004 0.000 0.217 483 A C 2.126 179.803 177.584 0.156 0.000 1.181 483 A CA 0.971 53.094 52.037 0.144 0.000 0.623 483 A CB -0.947 18.205 19.000 0.253 0.000 0.818 483 A HN 0.243 nan 8.150 nan 0.000 0.443 484 F N 0.871 120.776 119.950 -0.074 0.000 2.102 484 F HA -0.057 4.472 4.527 0.004 0.000 0.298 484 F C 2.565 178.097 175.800 -0.447 0.000 1.105 484 F CA 1.311 59.061 58.000 -0.416 0.000 1.239 484 F CB -0.397 38.139 39.000 -0.773 0.000 0.991 484 F HN 0.249 nan 8.300 nan 0.000 0.474 485 A N -0.250 122.209 122.820 -0.601 0.000 1.902 485 A HA -0.216 4.106 4.320 0.004 0.000 0.217 485 A C 2.045 179.429 177.584 -0.333 0.000 1.181 485 A CA 1.938 53.638 52.037 -0.561 0.000 0.623 485 A CB -1.341 17.285 19.000 -0.623 0.000 0.818 485 A HN 0.390 nan 8.150 nan 0.000 0.443 486 E N -0.500 119.547 120.200 -0.255 0.000 2.153 486 E HA -0.157 4.196 4.350 0.004 0.000 0.194 486 E C 2.076 178.542 176.600 -0.223 0.000 0.988 486 E CA 1.414 57.706 56.400 -0.179 0.000 0.811 486 E CB -0.282 29.351 29.700 -0.113 0.000 0.746 486 E HN 0.677 nan 8.360 nan 0.000 0.466 487 E N -1.169 118.841 120.200 -0.316 0.000 2.051 487 E HA -0.026 4.327 4.350 0.004 0.000 0.189 487 E C 1.822 178.054 176.600 -0.614 0.000 0.979 487 E CA 1.240 57.340 56.400 -0.501 0.000 0.803 487 E CB -0.134 29.146 29.700 -0.700 0.000 0.761 487 E HN 0.640 nan 8.360 nan 0.000 0.451 488 Y N -0.817 119.214 120.300 -0.449 0.000 2.498 488 Y HA 0.205 4.757 4.550 0.004 0.000 0.259 488 Y C 2.084 177.790 175.900 -0.323 0.000 1.086 488 Y CA 0.074 57.911 58.100 -0.439 0.000 1.287 488 Y CB 0.575 38.568 38.460 -0.778 0.000 1.146 488 Y HN -0.106 nan 8.280 nan 0.000 0.523 489 L N -1.816 119.296 121.223 -0.184 0.000 2.467 489 L HA 0.281 4.624 4.340 0.004 0.000 0.213 489 L C 2.335 179.152 176.870 -0.088 0.000 1.053 489 L CA 0.749 55.519 54.840 -0.116 0.000 0.847 489 L CB -0.330 41.663 42.059 -0.111 0.000 1.075 489 L HN 0.060 nan 8.230 nan 0.000 0.479 490 A N 0.106 122.859 122.820 -0.112 0.000 1.930 490 A HA 0.122 4.445 4.320 0.004 0.000 0.215 490 A C -1.274 176.270 177.584 -0.066 0.000 1.176 490 A CA 0.403 52.394 52.037 -0.078 0.000 0.632 490 A CB -1.626 17.325 19.000 -0.083 0.000 0.819 490 A HN 0.192 nan 8.150 nan 0.000 0.445 491 P HA 0.179 nan 4.420 nan 0.000 0.264 491 P C 0.258 177.529 177.300 -0.049 0.000 1.193 491 P CA 0.437 63.496 63.100 -0.067 0.000 0.763 491 P CB 0.989 32.636 31.700 -0.088 0.000 0.810 492 V N 0.398 120.292 119.914 -0.033 0.000 3.346 492 V HA 0.406 4.529 4.120 0.004 0.000 0.309 492 V C 0.416 176.504 176.094 -0.011 0.000 1.457 492 V CA 0.032 62.321 62.300 -0.019 0.000 1.069 492 V CB -0.418 31.400 31.823 -0.009 0.000 0.944 492 V HN 0.299 nan 8.190 nan 0.000 0.449 493 R N 1.233 121.722 120.500 -0.018 0.000 2.686 493 R HA 0.522 4.864 4.340 0.004 0.000 0.283 493 R C -2.132 174.158 176.300 -0.016 0.000 0.978 493 R CA -1.528 54.571 56.100 -0.003 0.000 0.897 493 R CB 2.641 32.944 30.300 0.005 0.000 1.192 493 R HN -0.007 nan 8.270 nan 0.000 0.457 494 P HA -0.073 nan 4.420 nan 0.000 0.225 494 P C -0.027 177.316 177.300 0.070 0.000 1.156 494 P CA 0.626 63.769 63.100 0.071 0.000 0.787 494 P CB 0.400 32.205 31.700 0.175 0.000 0.802 495 L N 0.146 121.353 121.223 -0.028 0.000 2.307 495 L HA 0.531 4.873 4.340 0.004 0.000 0.284 495 L C -0.509 176.355 176.870 -0.009 0.000 1.023 495 L CA -0.771 54.049 54.840 -0.033 0.000 0.810 495 L CB 1.518 43.424 42.059 -0.255 0.000 1.231 495 L HN -0.209 nan 8.230 nan 0.000 0.423 496 E N 4.662 124.884 120.200 0.036 0.000 2.256 496 E HA 0.366 4.718 4.350 0.004 0.000 0.268 496 E C -1.319 175.321 176.600 0.066 0.000 0.877 496 E CA -0.877 55.545 56.400 0.036 0.000 0.757 496 E CB 1.444 31.159 29.700 0.026 0.000 1.183 496 E HN 0.653 nan 8.360 nan 0.000 0.418 497 R N 6.062 126.599 120.500 0.063 0.000 2.229 497 R HA 0.234 4.577 4.340 0.004 0.000 0.328 497 R C 0.448 176.762 176.300 0.024 0.000 1.009 497 R CA -0.430 55.712 56.100 0.070 0.000 0.864 497 R CB 0.535 30.858 30.300 0.038 0.000 1.085 497 R HN 0.602 nan 8.270 nan 0.000 0.453 498 I N 3.857 124.447 120.570 0.033 0.000 2.522 498 I HA 0.056 4.229 4.170 0.004 0.000 0.240 498 I C 1.006 177.125 176.117 0.003 0.000 1.078 498 I CA 1.070 62.381 61.300 0.018 0.000 1.422 498 I CB -0.681 37.336 38.000 0.028 0.000 1.188 498 I HN 0.672 nan 8.210 nan 0.000 0.442 499 R N 1.544 122.050 120.500 0.011 0.000 2.752 499 R HA 0.566 4.908 4.340 0.004 0.000 0.271 499 R C -1.511 174.796 176.300 0.011 0.000 1.026 499 R CA -0.775 55.325 56.100 -0.000 0.000 0.901 499 R CB 1.708 32.016 30.300 0.014 0.000 1.243 499 R HN 0.111 nan 8.270 nan 0.000 0.463 500 Q N 1.414 121.217 119.800 0.004 0.000 2.391 500 Q HA 0.248 4.591 4.340 0.004 0.000 0.279 500 Q C -1.812 174.224 176.000 0.061 0.000 1.028 500 Q CA -0.856 54.965 55.803 0.030 0.000 0.836 500 Q CB 1.836 30.554 28.738 -0.033 0.000 1.414 500 Q HN 0.826 nan 8.270 nan 0.000 0.397 501 H N 0.948 120.017 119.070 -0.001 0.000 2.541 501 H HA 0.608 5.166 4.556 0.004 0.000 0.316 501 H C -1.163 174.165 175.328 -0.001 0.000 1.043 501 H CA -0.388 55.658 56.048 -0.003 0.000 1.232 501 H CB 1.191 30.955 29.762 0.004 0.000 1.406 501 H HN 0.401 nan 8.280 nan 0.000 0.469 502 V N 5.468 125.133 119.914 -0.415 0.000 2.350 502 V HA 0.100 4.223 4.120 0.004 0.000 0.276 502 V C -0.073 175.810 176.094 -0.352 0.000 1.028 502 V CA -0.655 61.478 62.300 -0.277 0.000 0.860 502 V CB 1.065 32.778 31.823 -0.185 0.000 0.990 502 V HN 0.812 nan 8.190 nan 0.000 0.453 503 D N 4.770 125.066 120.400 -0.172 0.000 2.485 503 D HA 0.508 5.151 4.640 0.004 0.000 0.229 503 D C 0.139 176.410 176.300 -0.048 0.000 1.101 503 D CA -0.141 53.808 54.000 -0.084 0.000 0.906 503 D CB 1.145 41.959 40.800 0.024 0.000 1.019 503 D HN 0.678 nan 8.370 nan 0.000 0.516 504 A N 2.666 125.450 122.820 -0.059 0.000 2.328 504 A HA 0.677 5.000 4.320 0.004 0.000 0.284 504 A C 0.490 178.061 177.584 -0.021 0.000 1.160 504 A CA -0.490 51.523 52.037 -0.040 0.000 0.818 504 A CB 0.689 19.660 19.000 -0.049 0.000 1.087 504 A HN 0.660 nan 8.150 nan 0.000 0.504 505 A N 2.396 125.209 122.820 -0.012 0.000 2.511 505 A HA 0.314 4.637 4.320 0.004 0.000 0.242 505 A C 0.601 178.181 177.584 -0.007 0.000 1.069 505 A CA 0.029 52.063 52.037 -0.005 0.000 0.763 505 A CB -0.027 18.972 19.000 -0.002 0.000 1.001 505 A HN 0.819 nan 8.150 nan 0.000 0.498 506 D N 0.526 120.924 120.400 -0.004 0.000 2.178 506 D HA -0.038 4.605 4.640 0.004 0.000 0.202 506 D C 0.052 176.351 176.300 -0.003 0.000 0.974 506 D CA 1.311 55.309 54.000 -0.004 0.000 0.841 506 D CB 0.078 40.877 40.800 -0.001 0.000 0.953 506 D HN 0.611 nan 8.370 nan 0.000 0.478 507 D N 1.365 121.764 120.400 -0.001 0.000 2.210 507 D HA 0.067 4.709 4.640 0.004 0.000 0.249 507 D C -0.371 175.928 176.300 -0.001 0.000 1.062 507 D CA -0.409 53.590 54.000 -0.001 0.000 0.891 507 D CB 1.128 41.928 40.800 0.001 0.000 1.186 507 D HN -0.049 nan 8.370 nan 0.000 0.432 508 D N 0.253 120.653 120.400 -0.001 0.000 2.533 508 D HA 0.196 4.839 4.640 0.004 0.000 0.236 508 D C 1.505 177.805 176.300 -0.000 0.000 1.137 508 D CA 0.807 54.806 54.000 -0.001 0.000 0.867 508 D CB 0.655 41.455 40.800 0.001 0.000 1.170 508 D HN 0.708 nan 8.370 nan 0.000 0.474 509 G N 1.429 110.228 108.800 -0.001 0.000 2.179 509 G HA2 -0.183 3.780 3.960 0.004 0.000 0.260 509 G HA3 -0.183 3.780 3.960 0.004 0.000 0.260 509 G C 0.760 175.660 174.900 0.001 0.000 0.977 509 G CA 0.182 45.282 45.100 0.000 0.000 0.641 509 G HN 0.836 nan 8.290 nan 0.000 0.533 510 G N -0.678 108.122 108.800 -0.000 0.000 2.599 510 G HA2 0.537 4.500 3.960 0.004 0.000 0.264 510 G HA3 0.537 4.500 3.960 0.004 0.000 0.264 510 G C 0.195 175.096 174.900 0.002 0.000 1.200 510 G CA 0.631 45.732 45.100 0.001 0.000 0.896 510 G HN 0.513 nan 8.290 nan 0.000 0.536 511 T N 0.523 115.081 114.554 0.006 0.000 2.889 511 T HA 0.459 4.812 4.350 0.004 0.000 0.291 511 T C 0.327 175.031 174.700 0.007 0.000 0.995 511 T CA 0.192 62.298 62.100 0.011 0.000 1.092 511 T CB 1.121 69.999 68.868 0.017 0.000 0.954 511 T HN 0.390 nan 8.240 nan 0.000 0.506 512 T N 2.935 117.493 114.554 0.006 0.000 2.829 512 T HA 0.529 4.881 4.350 0.004 0.000 0.282 512 T C -0.048 174.661 174.700 0.015 0.000 0.990 512 T CA -0.517 61.582 62.100 -0.001 0.000 1.028 512 T CB 1.142 69.998 68.868 -0.020 0.000 0.951 512 T HN 0.476 nan 8.240 nan 0.000 0.460 513 S N 2.095 117.804 115.700 0.016 0.000 2.607 513 S HA 0.789 5.262 4.470 0.004 0.000 0.303 513 S C -0.879 173.741 174.600 0.035 0.000 1.086 513 S CA -0.728 57.494 58.200 0.036 0.000 0.995 513 S CB 1.285 64.511 63.200 0.044 0.000 1.084 513 S HN 0.680 nan 8.310 nan 0.000 0.507 514 I N 1.299 121.905 120.570 0.061 0.000 2.722 514 I HA 0.483 4.655 4.170 0.004 0.000 0.295 514 I C -1.336 174.844 176.117 0.104 0.000 1.161 514 I CA -0.185 61.161 61.300 0.076 0.000 1.032 514 I CB 2.264 40.320 38.000 0.093 0.000 1.244 514 I HN 0.564 nan 8.210 nan 0.000 0.421 515 T N 5.746 120.373 114.554 0.122 0.000 2.841 515 T HA 0.822 5.175 4.350 0.004 0.000 0.283 515 T C -0.768 174.010 174.700 0.130 0.000 1.000 515 T CA -0.589 61.582 62.100 0.117 0.000 0.977 515 T CB 1.660 70.588 68.868 0.101 0.000 0.979 515 T HN 0.672 nan 8.240 nan 0.000 0.446 516 A N 2.026 124.929 122.820 0.138 0.000 2.449 516 A HA 0.742 5.065 4.320 0.004 0.000 0.302 516 A C -0.123 177.534 177.584 0.122 0.000 1.048 516 A CA -0.892 51.235 52.037 0.151 0.000 0.708 516 A CB 1.173 20.340 19.000 0.278 0.000 1.274 516 A HN 0.680 nan 8.150 nan 0.000 0.410 517 T N 2.175 116.786 114.554 0.095 0.000 2.728 517 T HA 0.529 4.882 4.350 0.004 0.000 0.296 517 T C 0.146 174.901 174.700 0.092 0.000 0.940 517 T CA -0.184 61.963 62.100 0.077 0.000 1.013 517 T CB 0.334 69.233 68.868 0.052 0.000 0.912 517 T HN 1.387 nan 8.240 nan 0.000 0.484 518 V N 0.343 120.315 119.914 0.097 0.000 2.914 518 V HA 0.796 4.919 4.120 0.004 0.000 0.314 518 V C -0.487 175.657 176.094 0.083 0.000 1.084 518 V CA -1.150 61.215 62.300 0.108 0.000 0.963 518 V CB 2.048 33.961 31.823 0.149 0.000 1.025 518 V HN 0.489 nan 8.190 nan 0.000 0.432 519 K N 3.195 123.641 120.400 0.078 0.000 2.213 519 K HA 0.734 5.057 4.320 0.004 0.000 0.270 519 K C -0.729 175.925 176.600 0.089 0.000 1.002 519 K CA -0.214 56.113 56.287 0.067 0.000 0.868 519 K CB 1.411 33.940 32.500 0.048 0.000 1.093 519 K HN 0.720 nan 8.250 nan 0.000 0.454 520 I N 2.832 123.457 120.570 0.092 0.000 2.355 520 I HA 0.259 4.432 4.170 0.004 0.000 0.288 520 I C 0.176 176.343 176.117 0.083 0.000 0.999 520 I CA -0.410 60.965 61.300 0.125 0.000 1.163 520 I CB 1.009 39.083 38.000 0.123 0.000 1.316 520 I HN 0.794 nan 8.210 nan 0.000 0.454 521 N N 5.190 123.942 118.700 0.086 0.000 2.707 521 N HA -0.245 4.498 4.740 0.004 0.000 0.253 521 N C 1.034 176.567 175.510 0.038 0.000 0.998 521 N CA 0.778 53.861 53.050 0.054 0.000 0.751 521 N CB -0.637 37.878 38.487 0.047 0.000 0.920 521 N HN 1.151 nan 8.380 nan 0.000 0.539 522 G N -2.643 106.180 108.800 0.038 0.000 2.253 522 G HA2 -0.252 3.711 3.960 0.004 0.000 0.251 522 G HA3 -0.252 3.711 3.960 0.004 0.000 0.251 522 G C 0.380 175.296 174.900 0.027 0.000 0.998 522 G CA 0.355 45.471 45.100 0.028 0.000 0.621 522 G HN 1.064 nan 8.290 nan 0.000 0.524 523 V N 0.605 120.537 119.914 0.030 0.000 2.408 523 V HA 0.805 4.928 4.120 0.004 0.000 0.267 523 V C 0.581 176.694 176.094 0.031 0.000 1.047 523 V CA 0.792 63.107 62.300 0.025 0.000 0.937 523 V CB 0.104 31.938 31.823 0.018 0.000 0.999 523 V HN 1.406 nan 8.190 nan 0.000 0.472 524 E N 3.836 124.053 120.200 0.028 0.000 2.376 524 E HA 0.620 4.972 4.350 0.004 0.000 0.266 524 E C 0.270 176.888 176.600 0.030 0.000 1.009 524 E CA 0.409 56.829 56.400 0.032 0.000 0.902 524 E CB 0.305 30.021 29.700 0.027 0.000 0.972 524 E HN 2.103 nan 8.360 nan 0.000 0.439 525 T N -0.286 114.292 114.554 0.039 0.000 2.883 525 T HA 0.772 5.124 4.350 0.004 0.000 0.301 525 T C -0.010 174.717 174.700 0.044 0.000 1.158 525 T CA 0.020 62.141 62.100 0.034 0.000 1.007 525 T CB 1.122 70.008 68.868 0.030 0.000 1.186 525 T HN 0.995 nan 8.240 nan 0.000 0.499 526 E N 1.133 121.355 120.200 0.037 0.000 2.179 526 E HA 0.783 5.136 4.350 0.004 0.000 0.275 526 E C -0.262 176.364 176.600 0.044 0.000 0.945 526 E CA -0.728 55.699 56.400 0.045 0.000 0.792 526 E CB 0.753 30.474 29.700 0.035 0.000 1.125 526 E HN 1.269 nan 8.360 nan 0.000 0.397 527 I N -2.366 118.240 120.570 0.060 0.000 2.892 527 I HA 0.901 5.073 4.170 0.004 0.000 0.306 527 I C -0.321 175.833 176.117 0.062 0.000 1.078 527 I CA -0.920 60.411 61.300 0.051 0.000 1.032 527 I CB 2.664 40.691 38.000 0.045 0.000 1.229 527 I HN 0.321 nan 8.210 nan 0.000 0.435 528 S N 1.287 117.015 115.700 0.047 0.000 2.540 528 S HA 0.923 5.395 4.470 0.004 0.000 0.275 528 S C -0.472 174.160 174.600 0.054 0.000 1.123 528 S CA -0.507 57.727 58.200 0.056 0.000 0.907 528 S CB 1.995 65.222 63.200 0.045 0.000 1.081 528 S HN 1.223 nan 8.310 nan 0.000 0.476 529 G N 0.973 109.815 108.800 0.070 0.000 2.646 529 G HA2 0.644 4.606 3.960 0.004 0.000 0.291 529 G HA3 0.644 4.606 3.960 0.004 0.000 0.291 529 G C -1.616 173.339 174.900 0.093 0.000 1.445 529 G CA -0.510 44.642 45.100 0.086 0.000 0.814 529 G HN 0.649 nan 8.290 nan 0.000 0.495 530 S N -1.613 114.161 115.700 0.123 0.000 2.599 530 S HA 0.981 5.454 4.470 0.004 0.000 0.287 530 S C 0.085 174.810 174.600 0.209 0.000 1.105 530 S CA -0.081 58.187 58.200 0.112 0.000 0.899 530 S CB 2.040 65.283 63.200 0.071 0.000 1.100 530 S HN 1.806 nan 8.310 nan 0.000 0.482 531 G N 0.716 109.593 108.800 0.128 0.000 2.488 531 G HA2 0.337 4.299 3.960 0.004 0.000 0.301 531 G HA3 0.337 4.299 3.960 0.004 0.000 0.301 531 G C -0.806 174.121 174.900 0.046 0.000 1.339 531 G CA -0.691 44.489 45.100 0.132 0.000 0.803 531 G HN 0.458 nan 8.290 nan 0.000 0.482 532 N N -0.214 118.503 118.700 0.027 0.000 2.521 532 N HA 0.293 5.036 4.740 0.004 0.000 0.188 532 N C 0.736 176.231 175.510 -0.025 0.000 1.146 532 N CA 1.100 54.151 53.050 0.002 0.000 0.893 532 N CB 0.722 39.210 38.487 0.002 0.000 0.975 532 N HN 0.989 nan 8.380 nan 0.000 0.451 533 G N -0.912 107.862 108.800 -0.043 0.000 2.495 533 G HA2 0.274 4.236 3.960 0.004 0.000 0.294 533 G HA3 0.274 4.236 3.960 0.004 0.000 0.294 533 G C -2.387 172.470 174.900 -0.070 0.000 1.397 533 G CA -0.681 44.382 45.100 -0.062 0.000 0.790 533 G HN -0.239 nan 8.290 nan 0.000 0.486 534 P HA 0.003 nan 4.420 nan 0.000 0.217 534 P C 2.163 179.428 177.300 -0.058 0.000 1.150 534 P CA 0.343 63.402 63.100 -0.068 0.000 0.832 534 P CB 0.263 31.908 31.700 -0.091 0.000 0.787 535 L N 0.275 121.433 121.223 -0.107 0.000 1.970 535 L HA -0.160 4.183 4.340 0.004 0.000 0.212 535 L C 2.302 179.102 176.870 -0.116 0.000 1.071 535 L CA 2.373 57.149 54.840 -0.107 0.000 0.751 535 L CB -1.672 40.251 42.059 -0.227 0.000 0.889 535 L HN -0.088 nan 8.230 nan 0.000 0.432 536 A N -0.657 122.043 122.820 -0.200 0.000 1.902 536 A HA -0.119 4.203 4.320 0.004 0.000 0.217 536 A C 2.449 179.729 177.584 -0.506 0.000 1.181 536 A CA 2.069 53.873 52.037 -0.389 0.000 0.623 536 A CB -1.273 17.568 19.000 -0.265 0.000 0.818 536 A HN 0.621 nan 8.150 nan 0.000 0.443 537 A N -1.134 121.579 122.820 -0.178 0.000 1.908 537 A HA -0.111 4.212 4.320 0.004 0.000 0.218 537 A C 2.059 179.647 177.584 0.008 0.000 1.181 537 A CA 1.811 53.823 52.037 -0.041 0.000 0.627 537 A CB -0.754 18.260 19.000 0.024 0.000 0.818 537 A HN 0.678 nan 8.150 nan 0.000 0.445 538 F N 0.619 120.493 119.950 -0.126 0.000 2.102 538 F HA -0.127 4.403 4.527 0.005 0.000 0.298 538 F C 2.320 178.074 175.800 -0.076 0.000 1.105 538 F CA 1.680 59.632 58.000 -0.080 0.000 1.239 538 F CB -0.526 38.425 39.000 -0.082 0.000 0.991 538 F HN 0.023 nan 8.300 nan 0.000 0.474 539 V N 0.319 120.113 119.914 -0.200 0.000 2.287 539 V HA -0.373 3.749 4.120 0.004 0.000 0.248 539 V C 2.309 178.315 176.094 -0.146 0.000 1.053 539 V CA 2.617 64.766 62.300 -0.251 0.000 1.027 539 V CB -1.011 30.676 31.823 -0.227 0.000 0.646 539 V HN 0.474 nan 8.190 nan 0.000 0.447 540 H N -0.359 118.666 119.070 -0.075 0.000 2.423 540 H HA 0.004 4.563 4.556 0.004 0.000 0.297 540 H C 2.289 177.577 175.328 -0.067 0.000 1.075 540 H CA 0.885 56.900 56.048 -0.056 0.000 1.342 540 H CB -0.124 29.620 29.762 -0.029 0.000 1.395 540 H HN 0.474 nan 8.280 nan 0.000 0.530 541 A N 1.212 124.041 122.820 0.015 0.000 1.940 541 A HA -0.138 4.184 4.320 0.004 0.000 0.219 541 A C 2.247 179.788 177.584 -0.072 0.000 1.176 541 A CA 1.138 53.162 52.037 -0.022 0.000 0.631 541 A CB -0.677 18.316 19.000 -0.011 0.000 0.814 541 A HN 0.323 nan 8.150 nan 0.000 0.446 542 L N -0.912 120.213 121.223 -0.162 0.000 2.275 542 L HA -0.144 4.199 4.340 0.004 0.000 0.215 542 L C 2.974 179.849 176.870 0.009 0.000 1.119 542 L CA 0.663 55.451 54.840 -0.086 0.000 0.790 542 L CB -0.467 41.492 42.059 -0.167 0.000 0.919 542 L HN 0.450 nan 8.230 nan 0.000 0.443 543 A N -0.104 122.715 122.820 -0.003 0.000 1.978 543 A HA -0.226 4.097 4.320 0.004 0.000 0.220 543 A C 1.801 179.358 177.584 -0.044 0.000 1.170 543 A CA 1.868 53.901 52.037 -0.007 0.000 0.636 543 A CB -0.361 18.642 19.000 0.005 0.000 0.810 543 A HN 0.361 nan 8.150 nan 0.000 0.448 544 D N -0.535 119.841 120.400 -0.040 0.000 2.317 544 D HA -0.028 4.615 4.640 0.004 0.000 0.211 544 D C 1.558 177.808 176.300 -0.083 0.000 0.966 544 D CA 1.404 55.374 54.000 -0.051 0.000 0.876 544 D CB 0.040 40.823 40.800 -0.029 0.000 0.927 544 D HN 0.483 nan 8.370 nan 0.000 0.519 545 V N -3.210 116.637 119.914 -0.111 0.000 3.342 545 V HA 0.558 4.681 4.120 0.004 0.000 0.322 545 V C 1.250 177.070 176.094 -0.456 0.000 1.370 545 V CA 0.194 62.373 62.300 -0.201 0.000 1.170 545 V CB -0.043 31.712 31.823 -0.114 0.000 1.101 545 V HN 0.138 nan 8.190 nan 0.000 0.442 546 G N 0.461 109.048 108.800 -0.354 0.000 2.136 546 G HA2 -0.264 3.699 3.960 0.004 0.000 0.242 546 G HA3 -0.264 3.699 3.960 0.004 0.000 0.242 546 G C -0.336 174.279 174.900 -0.475 0.000 0.989 546 G CA 0.261 45.124 45.100 -0.396 0.000 0.682 546 G HN 0.613 nan 8.290 nan 0.000 0.522 547 F N 1.018 120.937 119.950 -0.052 0.000 2.361 547 F HA 0.477 5.006 4.527 0.004 0.000 0.364 547 F C 0.210 175.976 175.800 -0.057 0.000 1.117 547 F CA -1.108 56.858 58.000 -0.057 0.000 1.071 547 F CB 1.598 40.550 39.000 -0.078 0.000 1.188 547 F HN 0.005 nan 8.300 nan 0.000 0.464 548 D N 4.112 124.585 120.400 0.120 0.000 2.380 548 D HA 0.292 4.935 4.640 0.004 0.000 0.230 548 D C -0.959 175.374 176.300 0.056 0.000 1.154 548 D CA -0.107 53.930 54.000 0.062 0.000 0.859 548 D CB 1.116 41.935 40.800 0.031 0.000 1.045 548 D HN 0.177 nan 8.370 nan 0.000 0.495 549 V N 3.364 123.300 119.914 0.038 0.000 2.328 549 V HA 0.618 4.741 4.120 0.004 0.000 0.278 549 V C 0.343 176.439 176.094 0.004 0.000 1.021 549 V CA -0.995 61.307 62.300 0.005 0.000 0.838 549 V CB 1.014 32.818 31.823 -0.031 0.000 0.999 549 V HN 0.704 nan 8.190 nan 0.000 0.447 550 A N 5.476 128.293 122.820 -0.005 0.000 2.322 550 A HA 0.659 4.981 4.320 0.004 0.000 0.327 550 A C -0.181 177.385 177.584 -0.031 0.000 1.394 550 A CA -0.451 51.583 52.037 -0.005 0.000 0.921 550 A CB 0.482 19.480 19.000 -0.002 0.000 1.153 550 A HN 0.645 nan 8.150 nan 0.000 0.523 551 V N 4.563 124.457 119.914 -0.034 0.000 2.493 551 V HA -0.028 4.095 4.120 0.004 0.000 0.292 551 V C 1.216 177.276 176.094 -0.057 0.000 1.016 551 V CA 0.620 62.886 62.300 -0.056 0.000 1.097 551 V CB 0.301 32.091 31.823 -0.055 0.000 0.947 551 V HN 0.896 nan 8.190 nan 0.000 0.479 552 L N 2.328 123.496 121.223 -0.093 0.000 2.425 552 L HA 0.419 4.762 4.340 0.004 0.000 0.215 552 L C 0.506 177.333 176.870 -0.072 0.000 1.065 552 L CA 0.583 55.373 54.840 -0.083 0.000 0.842 552 L CB 0.306 42.296 42.059 -0.114 0.000 1.033 552 L HN 0.639 nan 8.230 nan 0.000 0.474 553 D N -2.002 118.333 120.400 -0.107 0.000 2.653 553 D HA 0.333 4.976 4.640 0.004 0.000 0.258 553 D C -1.934 174.361 176.300 -0.009 0.000 1.252 553 D CA -0.341 53.620 54.000 -0.065 0.000 0.777 553 D CB 2.334 43.152 40.800 0.031 0.000 1.339 553 D HN -0.138 nan 8.370 nan 0.000 0.422 554 Y N 0.987 121.132 120.300 -0.259 0.000 2.480 554 Y HA 0.591 5.144 4.550 0.004 0.000 0.329 554 Y C -2.308 173.356 175.900 -0.394 0.000 1.127 554 Y CA -0.558 57.464 58.100 -0.130 0.000 1.037 554 Y CB 0.834 39.241 38.460 -0.088 0.000 1.320 554 Y HN 0.376 nan 8.280 nan 0.000 0.446 555 Y N 3.135 123.136 120.300 -0.497 0.000 2.534 555 Y HA 0.614 5.166 4.550 0.004 0.000 0.345 555 Y C -0.697 174.964 175.900 -0.399 0.000 1.031 555 Y CA -0.978 56.860 58.100 -0.437 0.000 1.022 555 Y CB 2.671 41.136 38.460 0.008 0.000 1.292 555 Y HN 0.709 nan 8.280 nan 0.000 0.459 556 E N 1.055 121.173 120.200 -0.138 0.000 2.366 556 E HA 0.506 4.859 4.350 0.004 0.000 0.278 556 E C -1.893 174.767 176.600 0.099 0.000 0.923 556 E CA -0.811 55.571 56.400 -0.029 0.000 0.761 556 E CB 1.932 31.626 29.700 -0.009 0.000 1.231 556 E HN 0.771 nan 8.360 nan 0.000 0.443 557 H N 0.328 119.463 119.070 0.108 0.000 3.012 557 H HA 0.737 5.295 4.556 0.004 0.000 0.367 557 H C -1.154 174.204 175.328 0.050 0.000 1.211 557 H CA -0.719 55.376 56.048 0.079 0.000 1.139 557 H CB 1.021 30.836 29.762 0.089 0.000 1.838 557 H HN 0.485 nan 8.280 nan 0.000 0.550 558 A N 2.508 125.464 122.820 0.226 0.000 2.445 558 A HA 0.463 4.785 4.320 0.004 0.000 0.242 558 A C -0.230 177.498 177.584 0.239 0.000 1.075 558 A CA -0.233 51.895 52.037 0.152 0.000 0.777 558 A CB -0.241 18.814 19.000 0.092 0.000 1.013 558 A HN 0.693 nan 8.150 nan 0.000 0.493 559 M N 2.246 121.920 119.600 0.124 0.000 2.190 559 M HA 0.564 5.047 4.480 0.004 0.000 0.312 559 M C 0.631 176.954 176.300 0.038 0.000 0.990 559 M CA 0.879 56.235 55.300 0.094 0.000 0.927 559 M CB 1.332 33.976 32.600 0.074 0.000 1.571 559 M HN 1.466 nan 8.290 nan 0.000 0.427 560 S N 2.003 117.714 115.700 0.019 0.000 3.381 560 S HA 0.143 4.616 4.470 0.004 0.000 0.636 560 S C -0.162 174.442 174.600 0.006 0.000 2.614 560 S CA 0.412 58.613 58.200 0.002 0.000 2.810 560 S CB -1.078 62.118 63.200 -0.007 0.000 0.331 560 S HN 1.557 nan 8.310 nan 0.000 1.788 561 A N -1.225 121.595 122.820 0.000 0.000 2.588 561 A HA 1.165 5.487 4.320 0.004 0.000 0.290 561 A C 0.894 178.477 177.584 -0.001 0.000 1.136 561 A CA 1.109 53.147 52.037 0.002 0.000 0.681 561 A CB 0.445 19.445 19.000 0.000 0.000 1.282 561 A HN 3.148 nan 8.150 nan 0.000 0.421 562 G N -0.737 108.063 108.800 -0.000 0.000 2.528 562 G HA2 0.092 4.055 3.960 0.004 0.000 0.262 562 G HA3 0.092 4.055 3.960 0.004 0.000 0.262 562 G C 0.855 175.754 174.900 -0.002 0.000 1.200 562 G CA 1.525 46.624 45.100 -0.002 0.000 0.951 562 G HN 2.111 nan 8.290 nan 0.000 0.566 563 D N -0.581 119.817 120.400 -0.003 0.000 2.269 563 D HA 0.295 4.938 4.640 0.004 0.000 0.208 563 D C 2.224 178.522 176.300 -0.004 0.000 0.963 563 D CA 2.430 56.428 54.000 -0.003 0.000 0.864 563 D CB -0.838 39.960 40.800 -0.004 0.000 0.936 563 D HN 1.488 nan 8.370 nan 0.000 0.505 564 D N -0.706 119.692 120.400 -0.005 0.000 2.340 564 D HA 0.548 5.191 4.640 0.004 0.000 0.220 564 D C 1.265 177.563 176.300 -0.003 0.000 1.039 564 D CA 0.598 54.595 54.000 -0.005 0.000 0.866 564 D CB -0.315 40.480 40.800 -0.008 0.000 0.913 564 D HN 0.815 nan 8.370 nan 0.000 0.523 565 A N 0.034 122.853 122.820 -0.001 0.000 2.540 565 A HA 0.491 4.814 4.320 0.004 0.000 0.239 565 A C 0.434 178.018 177.584 0.001 0.000 1.061 565 A CA 0.323 52.362 52.037 0.002 0.000 0.758 565 A CB 0.372 19.375 19.000 0.004 0.000 0.991 565 A HN 0.485 nan 8.150 nan 0.000 0.502 566 Q N -0.421 119.381 119.800 0.003 0.000 2.528 566 Q HA 0.684 5.026 4.340 0.004 0.000 0.289 566 Q C -0.886 175.107 176.000 -0.011 0.000 1.091 566 Q CA -0.832 54.967 55.803 -0.005 0.000 0.797 566 Q CB 2.557 31.293 28.738 -0.003 0.000 1.466 566 Q HN 0.955 nan 8.270 nan 0.000 0.436 567 A N 0.371 123.168 122.820 -0.038 0.000 2.343 567 A HA 0.811 5.133 4.320 0.004 0.000 0.316 567 A C -1.238 176.252 177.584 -0.157 0.000 1.104 567 A CA -0.443 51.549 52.037 -0.075 0.000 0.768 567 A CB 1.402 20.373 19.000 -0.049 0.000 1.213 567 A HN 0.611 nan 8.150 nan 0.000 0.456 568 A N 1.460 124.090 122.820 -0.317 0.000 2.276 568 A HA 0.785 5.107 4.320 0.004 0.000 0.316 568 A C 0.176 177.401 177.584 -0.598 0.000 1.229 568 A CA 0.144 51.885 52.037 -0.494 0.000 0.851 568 A CB 0.640 19.270 19.000 -0.618 0.000 1.165 568 A HN 2.147 nan 8.150 nan 0.000 0.513 569 A N 2.011 124.503 122.820 -0.546 0.000 2.350 569 A HA 0.801 5.123 4.320 0.004 0.000 0.324 569 A C -1.375 175.919 177.584 -0.483 0.000 1.118 569 A CA -0.416 51.427 52.037 -0.323 0.000 0.783 569 A CB 0.715 19.703 19.000 -0.019 0.000 1.236 569 A HN 0.796 nan 8.150 nan 0.000 0.457 570 Y N 0.607 121.024 120.300 0.194 0.000 2.373 570 Y HA 0.553 5.106 4.550 0.004 0.000 0.336 570 Y C -0.287 175.899 175.900 0.477 0.000 0.979 570 Y CA -0.883 57.427 58.100 0.351 0.000 1.080 570 Y CB 2.340 41.016 38.460 0.360 0.000 1.190 570 Y HN 0.392 nan 8.280 nan 0.000 0.446 571 V N 2.798 123.030 119.914 0.530 0.000 2.588 571 V HA 0.354 4.477 4.120 0.004 0.000 0.304 571 V C -0.645 175.393 176.094 -0.093 0.000 1.042 571 V CA -1.029 61.419 62.300 0.245 0.000 0.877 571 V CB 1.934 33.851 31.823 0.157 0.000 0.996 571 V HN 0.778 nan 8.190 nan 0.000 0.425 572 E N 3.055 122.913 120.200 -0.570 0.000 2.151 572 E HA 0.763 5.116 4.350 0.004 0.000 0.275 572 E C -0.739 175.601 176.600 -0.434 0.000 0.936 572 E CA -0.418 55.371 56.400 -1.019 0.000 0.777 572 E CB 1.706 30.442 29.700 -1.608 0.000 1.108 572 E HN 0.894 nan 8.360 nan 0.000 0.401 573 A N 3.102 125.739 122.820 -0.306 0.000 2.549 573 A HA 0.420 4.742 4.320 0.004 0.000 0.297 573 A C -0.986 176.532 177.584 -0.109 0.000 1.061 573 A CA -0.675 51.269 52.037 -0.155 0.000 0.690 573 A CB 2.065 21.009 19.000 -0.093 0.000 1.287 573 A HN 0.451 nan 8.150 nan 0.000 0.402 574 S N 0.991 116.652 115.700 -0.067 0.000 2.411 574 S HA 0.530 5.003 4.470 0.004 0.000 0.294 574 S C -0.587 174.005 174.600 -0.013 0.000 1.115 574 S CA -0.314 57.867 58.200 -0.032 0.000 1.071 574 S CB -0.261 62.927 63.200 -0.020 0.000 0.967 574 S HN 0.849 nan 8.310 nan 0.000 0.488 575 V N 5.631 125.544 119.914 -0.002 0.000 2.459 575 V HA 0.526 4.648 4.120 0.004 0.000 0.295 575 V C 0.069 176.185 176.094 0.037 0.000 1.029 575 V CA -0.622 61.688 62.300 0.017 0.000 0.874 575 V CB 1.919 33.746 31.823 0.006 0.000 0.985 575 V HN 0.904 nan 8.190 nan 0.000 0.438 576 T N 6.049 120.635 114.554 0.054 0.000 2.824 576 T HA 0.716 5.069 4.350 0.004 0.000 0.282 576 T C -0.481 174.275 174.700 0.094 0.000 0.993 576 T CA -0.244 61.889 62.100 0.055 0.000 0.967 576 T CB 1.374 70.261 68.868 0.031 0.000 0.960 576 T HN 0.389 nan 8.240 nan 0.000 0.441 577 I N 2.169 122.793 120.570 0.091 0.000 2.465 577 I HA 0.608 4.781 4.170 0.004 0.000 0.291 577 I C 0.751 176.873 176.117 0.009 0.000 1.014 577 I CA -1.173 60.193 61.300 0.110 0.000 1.093 577 I CB 1.736 39.865 38.000 0.216 0.000 1.267 577 I HN 0.738 nan 8.210 nan 0.000 0.431 615 S N 0.771 116.485 115.700 0.023 0.000 2.525 615 S HA 0.894 5.367 4.470 0.004 0.000 0.290 615 S C -0.373 174.243 174.600 0.026 0.000 1.152 615 S CA -0.393 57.821 58.200 0.024 0.000 1.072 615 S CB 1.279 64.490 63.200 0.019 0.000 1.027 615 S HN 1.145 nan 8.310 nan 0.000 0.500 616 K N 1.357 121.772 120.400 0.026 0.000 2.397 616 K HA 0.687 5.010 4.320 0.004 0.000 0.253 616 K C -0.322 176.290 176.600 0.021 0.000 0.932 616 K CA -0.904 55.402 56.287 0.030 0.000 0.795 616 K CB 1.091 33.611 32.500 0.035 0.000 1.159 616 K HN 0.752 nan 8.250 nan 0.000 0.424 617 T N 2.207 116.776 114.554 0.025 0.000 2.749 617 T HA 0.521 4.874 4.350 0.004 0.000 0.295 617 T C 0.185 174.901 174.700 0.026 0.000 0.936 617 T CA -0.109 61.992 62.100 0.001 0.000 1.060 617 T CB -0.013 68.859 68.868 0.006 0.000 0.904 617 T HN 1.036 nan 8.240 nan 0.000 0.500 618 V N 0.728 120.632 119.914 -0.016 0.000 3.049 618 V HA 0.754 4.877 4.120 0.004 0.000 0.309 618 V C -1.484 174.605 176.094 -0.008 0.000 1.148 618 V CA -1.647 60.695 62.300 0.070 0.000 0.990 618 V CB 1.559 33.429 31.823 0.079 0.000 1.039 618 V HN 0.842 nan 8.190 nan 0.000 0.430 619 W N 0.911 122.321 121.300 0.183 0.000 2.375 619 W HA 0.814 5.476 4.660 0.004 0.000 0.336 619 W C 0.678 177.341 176.519 0.240 0.000 1.160 619 W CA 0.382 57.849 57.345 0.204 0.000 1.266 619 W CB 1.962 31.540 29.460 0.196 0.000 1.195 619 W HN 1.059 nan 8.180 nan 0.000 0.599 620 G N 0.429 109.486 108.800 0.429 0.000 2.519 620 G HA2 0.693 4.655 3.960 0.004 0.000 0.307 620 G HA3 0.693 4.655 3.960 0.004 0.000 0.307 620 G C -1.992 173.061 174.900 0.254 0.000 1.266 620 G CA -0.784 44.506 45.100 0.316 0.000 0.970 620 G HN 0.300 nan 8.290 nan 0.000 0.481 621 V N -0.120 119.861 119.914 0.111 0.000 2.656 621 V HA 0.899 5.021 4.120 0.004 0.000 0.307 621 V C 0.420 176.473 176.094 -0.068 0.000 1.051 621 V CA -0.375 61.900 62.300 -0.042 0.000 0.893 621 V CB 1.829 33.581 31.823 -0.118 0.000 0.999 621 V HN 1.161 nan 8.190 nan 0.000 0.426 622 G N 3.537 112.249 108.800 -0.147 0.000 2.638 622 G HA2 0.804 4.766 3.960 0.004 0.000 0.302 622 G HA3 0.804 4.766 3.960 0.004 0.000 0.302 622 G C -1.499 173.319 174.900 -0.137 0.000 1.365 622 G CA -0.501 44.538 45.100 -0.102 0.000 0.987 622 G HN 0.583 nan 8.290 nan 0.000 0.495 623 I N 1.144 121.670 120.570 -0.074 0.000 2.466 623 I HA 0.730 4.903 4.170 0.004 0.000 0.289 623 I C 0.065 176.157 176.117 -0.041 0.000 1.026 623 I CA -0.646 60.617 61.300 -0.061 0.000 1.078 623 I CB 2.165 40.167 38.000 0.004 0.000 1.249 623 I HN 0.752 nan 8.210 nan 0.000 0.429 624 A N 6.543 129.335 122.820 -0.047 0.000 2.608 624 A HA 0.682 5.005 4.320 0.004 0.000 0.292 624 A C -2.634 174.931 177.584 -0.031 0.000 1.066 624 A CA -1.013 51.002 52.037 -0.036 0.000 0.676 624 A CB 1.237 20.207 19.000 -0.049 0.000 1.277 624 A HN 0.426 nan 8.150 nan 0.000 0.413 625 P HA -0.043 nan 4.420 nan 0.000 0.217 625 P C 0.778 178.065 177.300 -0.022 0.000 1.150 625 P CA 1.559 64.647 63.100 -0.019 0.000 0.832 625 P CB 0.226 31.917 31.700 -0.015 0.000 0.787 626 S N -0.533 115.149 115.700 -0.030 0.000 2.513 626 S HA 0.190 4.662 4.470 0.004 0.000 0.276 626 S C 1.442 176.023 174.600 -0.033 0.000 1.254 626 S CA -0.750 57.431 58.200 -0.032 0.000 1.053 626 S CB -0.213 62.961 63.200 -0.043 0.000 0.958 626 S HN 0.067 nan 8.310 nan 0.000 0.491 627 I N 3.186 123.745 120.570 -0.019 0.000 2.315 627 I HA -0.109 4.063 4.170 0.004 0.000 0.251 627 I C 1.857 177.963 176.117 -0.017 0.000 1.125 627 I CA 1.649 62.946 61.300 -0.005 0.000 1.392 627 I CB -1.214 36.798 38.000 0.020 0.000 1.065 627 I HN 0.540 nan 8.210 nan 0.000 0.424 628 T N 0.841 115.370 114.554 -0.042 0.000 2.732 628 T HA -0.109 4.244 4.350 0.004 0.000 0.261 628 T C 1.899 176.540 174.700 -0.098 0.000 1.040 628 T CA 2.200 64.257 62.100 -0.073 0.000 1.145 628 T CB -0.571 68.247 68.868 -0.083 0.000 0.866 628 T HN 0.461 nan 8.240 nan 0.000 0.427 629 T N 2.186 116.683 114.554 -0.096 0.000 2.788 629 T HA 0.002 4.354 4.350 0.004 0.000 0.268 629 T C 2.404 177.040 174.700 -0.107 0.000 1.044 629 T CA 1.038 63.068 62.100 -0.118 0.000 1.139 629 T CB -0.546 68.265 68.868 -0.095 0.000 0.867 629 T HN 0.416 nan 8.240 nan 0.000 0.454 630 A N 2.102 124.876 122.820 -0.076 0.000 1.908 630 A HA -0.139 4.184 4.320 0.004 0.000 0.218 630 A C 2.623 180.172 177.584 -0.060 0.000 1.181 630 A CA 2.276 54.270 52.037 -0.073 0.000 0.627 630 A CB -1.031 17.925 19.000 -0.073 0.000 0.818 630 A HN 0.616 nan 8.150 nan 0.000 0.445 631 S N 0.088 115.766 115.700 -0.036 0.000 2.382 631 S HA -0.108 4.365 4.470 0.004 0.000 0.228 631 S C 1.897 176.466 174.600 -0.052 0.000 1.027 631 S CA 1.509 59.704 58.200 -0.008 0.000 0.991 631 S CB -0.755 62.420 63.200 -0.043 0.000 0.823 631 S HN 0.468 nan 8.310 nan 0.000 0.469 632 L N 0.686 121.823 121.223 -0.144 0.000 2.072 632 L HA 0.028 4.371 4.340 0.004 0.000 0.205 632 L C 3.155 179.930 176.870 -0.159 0.000 1.079 632 L CA 1.237 55.913 54.840 -0.272 0.000 0.752 632 L CB -0.570 41.138 42.059 -0.585 0.000 0.906 632 L HN 0.267 nan 8.230 nan 0.000 0.436 633 R N 0.365 120.790 120.500 -0.124 0.000 2.105 633 R HA -0.163 4.179 4.340 0.004 0.000 0.239 633 R C 2.445 178.738 176.300 -0.013 0.000 1.135 633 R CA 1.416 57.477 56.100 -0.065 0.000 0.967 633 R CB -0.514 29.746 30.300 -0.066 0.000 0.861 633 R HN 0.371 nan 8.270 nan 0.000 0.442 634 A N 0.594 123.414 122.820 -0.002 0.000 1.933 634 A HA -0.098 4.225 4.320 0.004 0.000 0.218 634 A C 2.341 179.973 177.584 0.080 0.000 1.175 634 A CA 1.255 53.319 52.037 0.045 0.000 0.628 634 A CB -0.371 18.670 19.000 0.069 0.000 0.814 634 A HN 0.113 nan 8.150 nan 0.000 0.444 635 V N -0.407 119.565 119.914 0.097 0.000 2.307 635 V HA -0.222 3.901 4.120 0.004 0.000 0.245 635 V C 2.571 178.717 176.094 0.087 0.000 1.045 635 V CA 1.939 64.312 62.300 0.122 0.000 1.024 635 V CB -0.845 31.128 31.823 0.250 0.000 0.651 635 V HN 0.365 nan 8.190 nan 0.000 0.449 636 V N -0.175 119.817 119.914 0.131 0.000 2.287 636 V HA -0.295 3.828 4.120 0.004 0.000 0.248 636 V C 2.702 178.783 176.094 -0.023 0.000 1.053 636 V CA 2.454 64.781 62.300 0.045 0.000 1.027 636 V CB -0.832 31.033 31.823 0.069 0.000 0.646 636 V HN 0.627 nan 8.190 nan 0.000 0.447 637 S N -0.243 115.462 115.700 0.008 0.000 2.370 637 S HA -0.231 4.241 4.470 0.004 0.000 0.226 637 S C 2.114 176.728 174.600 0.023 0.000 1.033 637 S CA 1.814 60.023 58.200 0.014 0.000 1.011 637 S CB -0.355 62.879 63.200 0.058 0.000 0.852 637 S HN 0.637 nan 8.310 nan 0.000 0.457 638 A N 0.667 123.514 122.820 0.044 0.000 1.898 638 A HA 0.019 4.341 4.320 0.004 0.000 0.216 638 A C 2.359 179.920 177.584 -0.038 0.000 1.181 638 A CA 1.704 53.765 52.037 0.040 0.000 0.620 638 A CB -1.045 17.977 19.000 0.037 0.000 0.819 638 A HN 0.451 nan 8.150 nan 0.000 0.442 639 V N 1.127 120.976 119.914 -0.108 0.000 2.287 639 V HA -0.276 3.846 4.120 0.004 0.000 0.248 639 V C 2.279 178.258 176.094 -0.191 0.000 1.053 639 V CA 2.233 64.399 62.300 -0.223 0.000 1.027 639 V CB -0.946 30.595 31.823 -0.469 0.000 0.646 639 V HN 0.560 nan 8.190 nan 0.000 0.447 640 N N -0.206 118.398 118.700 -0.161 0.000 2.244 640 N HA -0.094 4.648 4.740 0.004 0.000 0.183 640 N C 1.946 177.398 175.510 -0.098 0.000 1.016 640 N CA 0.907 53.883 53.050 -0.122 0.000 0.866 640 N CB -0.353 38.069 38.487 -0.107 0.000 0.980 640 N HN 0.387 nan 8.380 nan 0.000 0.430 641 R N 0.991 121.435 120.500 -0.094 0.000 2.073 641 R HA 0.023 4.366 4.340 0.004 0.000 0.234 641 R C 2.001 178.269 176.300 -0.054 0.000 1.134 641 R CA 1.117 57.156 56.100 -0.101 0.000 0.952 641 R CB -0.695 29.557 30.300 -0.081 0.000 0.850 641 R HN 0.200 nan 8.270 nan 0.000 0.433 642 A N 1.028 123.829 122.820 -0.032 0.000 2.024 642 A HA 0.005 4.328 4.320 0.004 0.000 0.220 642 A C 1.329 178.912 177.584 -0.002 0.000 1.164 642 A CA 1.505 53.538 52.037 -0.008 0.000 0.643 642 A CB -0.261 18.738 19.000 -0.003 0.000 0.806 642 A HN 0.391 nan 8.150 nan 0.000 0.451 643 A N 0.000 122.811 122.820 -0.015 0.000 2.254 643 A HA 0.000 4.323 4.320 0.004 0.000 0.244 643 A CA 0.000 52.038 52.037 0.002 0.000 0.836 643 A CB 0.000 19.009 19.000 0.016 0.000 0.831 643 A HN 0.000 nan 8.150 nan 0.000 0.486