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 3hps_1_A 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 VGRTYEAVIX XXXXXXKGGV AYIMKTDHGL SLPRRLQIEF SQVIQKIXXX DATA SEQUENCE XXXXXXEVSP 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 0.000 174.692 174.700 -0.014 0.000 1.109 18 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 18 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 19 I N 3.787 124.350 120.570 -0.013 0.000 2.587 19 I HA 0.242 4.410 4.170 -0.004 0.000 0.284 19 I C 0.328 176.439 176.117 -0.010 0.000 1.134 19 I CA 0.084 61.379 61.300 -0.009 0.000 1.410 19 I CB 0.368 38.365 38.000 -0.005 0.000 1.392 19 I HN 0.323 nan 8.210 nan 0.000 0.545 20 V N 7.290 127.199 119.914 -0.008 0.000 2.417 20 V HA 0.241 4.358 4.120 -0.004 0.000 0.291 20 V C 0.457 176.548 176.094 -0.005 0.000 1.024 20 V CA -1.198 61.098 62.300 -0.008 0.000 0.861 20 V CB 1.784 33.603 31.823 -0.007 0.000 0.985 20 V HN 0.665 nan 8.190 nan 0.000 0.436 21 K N 5.931 126.328 120.400 -0.006 0.000 2.472 21 K HA 0.138 4.455 4.320 -0.004 0.000 0.280 21 K C -2.282 174.316 176.600 -0.003 0.000 1.028 21 K CA -0.829 55.456 56.287 -0.004 0.000 1.045 21 K CB 0.357 32.855 32.500 -0.004 0.000 0.902 21 K HN 0.398 nan 8.250 nan 0.000 0.478 22 P HA -0.074 nan 4.420 nan 0.000 0.264 22 P C -0.938 176.360 177.300 -0.003 0.000 1.183 22 P CA 0.271 63.370 63.100 -0.002 0.000 0.763 22 P CB 1.085 32.784 31.700 -0.001 0.000 0.807 23 A N 2.878 125.695 122.820 -0.004 0.000 2.600 23 A HA 0.444 4.762 4.320 -0.004 0.000 0.252 23 A C 0.972 178.552 177.584 -0.006 0.000 1.200 23 A CA 0.285 52.319 52.037 -0.005 0.000 0.981 23 A CB -0.085 18.912 19.000 -0.005 0.000 1.207 23 A HN 0.593 nan 8.150 nan 0.000 0.577 24 G N 0.690 109.487 108.800 -0.006 0.000 2.539 24 G HA2 0.492 4.450 3.960 -0.004 0.000 0.258 24 G HA3 0.492 4.450 3.960 -0.004 0.000 0.258 24 G C -2.915 171.979 174.900 -0.010 0.000 1.202 24 G CA -1.309 43.787 45.100 -0.006 0.000 0.851 24 G HN 0.054 nan 8.290 nan 0.000 0.556 25 P HA 0.133 nan 4.420 nan 0.000 0.265 25 P C -2.066 175.221 177.300 -0.020 0.000 1.193 25 P CA -0.564 62.527 63.100 -0.016 0.000 0.765 25 P CB 0.292 31.983 31.700 -0.015 0.000 0.823 26 P HA 0.096 nan 4.420 nan 0.000 0.270 26 P C -0.014 177.263 177.300 -0.039 0.000 1.223 26 P CA -0.019 63.059 63.100 -0.038 0.000 0.785 26 P CB 0.448 32.117 31.700 -0.053 0.000 0.923 27 R N 0.508 120.982 120.500 -0.044 0.000 2.679 27 R HA 0.117 4.455 4.340 -0.004 0.000 0.268 27 R C -0.064 176.208 176.300 -0.046 0.000 1.044 27 R CA -0.540 55.536 56.100 -0.039 0.000 1.105 27 R CB -0.450 29.826 30.300 -0.039 0.000 0.989 27 R HN 0.432 nan 8.270 nan 0.000 0.447 28 V N -0.052 119.841 119.914 -0.036 0.000 2.617 28 V HA 0.273 4.391 4.120 -0.004 0.000 0.304 28 V C 1.335 177.401 176.094 -0.047 0.000 1.040 28 V CA 0.635 62.913 62.300 -0.037 0.000 1.149 28 V CB 0.252 32.060 31.823 -0.025 0.000 0.914 28 V HN 0.997 nan 8.190 nan 0.000 0.487 29 G N 2.348 111.114 108.800 -0.057 0.000 2.179 29 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.260 29 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.260 29 G C 0.371 175.204 174.900 -0.113 0.000 0.977 29 G CA 0.602 45.660 45.100 -0.070 0.000 0.641 29 G HN 1.435 nan 8.290 nan 0.000 0.533 30 Q N 1.349 121.073 119.800 -0.126 0.000 2.263 30 Q HA 0.357 4.695 4.340 -0.004 0.000 0.289 30 Q C -1.729 174.099 176.000 -0.288 0.000 1.061 30 Q CA -1.005 54.681 55.803 -0.194 0.000 0.927 30 Q CB 0.414 29.059 28.738 -0.155 0.000 1.154 30 Q HN 0.302 nan 8.270 nan 0.000 0.378 31 P HA -0.065 nan 4.420 nan 0.000 0.267 31 P C 0.080 177.016 177.300 -0.606 0.000 1.200 31 P CA 0.095 62.760 63.100 -0.724 0.000 0.772 31 P CB 0.778 31.490 31.700 -1.645 0.000 0.855 32 S N 1.096 116.555 115.700 -0.402 0.000 2.419 32 S HA -0.135 4.332 4.470 -0.004 0.000 0.233 32 S C 1.368 175.915 174.600 -0.088 0.000 1.016 32 S CA 0.559 58.652 58.200 -0.179 0.000 0.974 32 S CB -0.887 62.282 63.200 -0.052 0.000 0.786 32 S HN 0.734 nan 8.310 nan 0.000 0.492 33 W N 1.633 122.935 121.300 0.003 0.000 3.180 33 W HA 0.401 5.061 4.660 0.000 0.000 0.254 33 W C 0.092 176.613 176.519 0.003 0.000 1.318 33 W CA -0.545 56.802 57.345 0.003 0.000 1.608 33 W CB -0.647 28.816 29.460 0.004 0.000 1.124 33 W HN 0.192 nan 8.180 nan 0.000 0.694 34 N N 2.909 121.536 118.700 -0.123 0.000 2.564 34 N HA 0.195 4.933 4.740 -0.004 0.000 0.248 34 N C -2.158 173.316 175.510 -0.060 0.000 0.986 34 N CA -2.261 50.757 53.050 -0.052 0.000 0.921 34 N CB 1.564 39.910 38.487 -0.235 0.000 1.136 34 N HN -0.199 nan 8.380 nan 0.000 0.509 35 P HA 0.127 nan 4.420 nan 0.000 0.254 35 P C -0.319 176.977 177.300 -0.008 0.000 1.494 35 P CA 0.026 63.121 63.100 -0.007 0.000 0.961 35 P CB 0.285 31.994 31.700 0.014 0.000 1.493 36 Q N 0.736 120.531 119.800 -0.009 0.000 2.392 36 Q HA 0.170 4.507 4.340 -0.004 0.000 0.262 36 Q C 0.400 176.391 176.000 -0.016 0.000 1.003 36 Q CA 0.230 56.030 55.803 -0.006 0.000 0.888 36 Q CB 0.782 29.519 28.738 -0.001 0.000 1.260 36 Q HN 0.083 nan 8.270 nan 0.000 0.435 37 R N 0.426 120.920 120.500 -0.010 0.000 2.787 37 R HA 0.552 4.890 4.340 -0.004 0.000 0.271 37 R C -0.770 175.524 176.300 -0.009 0.000 0.993 37 R CA -0.812 55.281 56.100 -0.012 0.000 0.993 37 R CB 1.411 31.706 30.300 -0.008 0.000 1.155 37 R HN 0.709 nan 8.270 nan 0.000 0.486 38 A N 1.444 124.259 122.820 -0.009 0.000 2.511 38 A HA 0.182 4.500 4.320 -0.004 0.000 0.242 38 A C 0.690 178.273 177.584 -0.001 0.000 1.069 38 A CA -0.010 52.024 52.037 -0.005 0.000 0.763 38 A CB 0.042 19.039 19.000 -0.005 0.000 1.001 38 A HN 0.773 nan 8.150 nan 0.000 0.498 39 S N 1.349 117.050 115.700 0.002 0.000 2.645 39 S HA 0.381 4.848 4.470 -0.004 0.000 0.266 39 S C 0.797 175.401 174.600 0.007 0.000 1.258 39 S CA 0.071 58.273 58.200 0.003 0.000 0.990 39 S CB 1.041 64.243 63.200 0.004 0.000 0.967 39 S HN 1.491 nan 8.310 nan 0.000 0.556 40 S N 0.396 116.101 115.700 0.008 0.000 2.582 40 S HA 0.298 4.766 4.470 -0.004 0.000 0.234 40 S C 0.466 175.078 174.600 0.020 0.000 0.961 40 S CA -0.630 57.577 58.200 0.011 0.000 0.953 40 S CB -0.708 62.497 63.200 0.007 0.000 0.800 40 S HN 0.677 nan 8.310 nan 0.000 0.471 41 M N 3.524 123.137 119.600 0.022 0.000 2.239 41 M HA 0.188 4.665 4.480 -0.004 0.000 0.348 41 M C -2.110 174.227 176.300 0.061 0.000 1.239 41 M CA -1.273 54.048 55.300 0.037 0.000 1.114 41 M CB 0.025 32.639 32.600 0.024 0.000 1.641 41 M HN 0.012 nan 8.290 nan 0.000 0.453 42 P HA 0.059 nan 4.420 nan 0.000 0.237 42 P C 0.837 178.243 177.300 0.176 0.000 1.788 42 P CA -0.104 63.058 63.100 0.103 0.000 1.061 42 P CB -0.566 31.189 31.700 0.091 0.000 1.967 43 V N 0.361 120.362 119.914 0.145 0.000 2.594 43 V HA -0.245 3.873 4.120 -0.004 0.000 0.253 43 V C 2.065 178.260 176.094 0.168 0.000 1.069 43 V CA 1.869 64.284 62.300 0.193 0.000 1.082 43 V CB -1.514 30.372 31.823 0.105 0.000 0.680 43 V HN 0.327 nan 8.190 nan 0.000 0.469 44 N N 1.836 120.580 118.700 0.074 0.000 2.519 44 N HA -0.231 4.506 4.740 -0.004 0.000 0.186 44 N C 1.713 177.189 175.510 -0.057 0.000 1.062 44 N CA 1.500 54.559 53.050 0.015 0.000 0.910 44 N CB -0.543 37.942 38.487 -0.004 0.000 0.958 44 N HN 0.596 nan 8.380 nan 0.000 0.445 45 R N -0.975 119.442 120.500 -0.139 0.000 2.310 45 R HA 0.134 4.471 4.340 -0.004 0.000 0.202 45 R C -0.228 175.596 176.300 -0.792 0.000 0.933 45 R CA 0.288 56.104 56.100 -0.473 0.000 1.054 45 R CB 0.074 29.987 30.300 -0.645 0.000 0.985 45 R HN 0.276 nan 8.270 nan 0.000 0.489 46 Y N -0.271 120.033 120.300 0.006 0.000 2.477 46 Y HA 0.450 4.996 4.550 -0.006 0.000 0.347 46 Y C 0.099 176.006 175.900 0.011 0.000 0.981 46 Y CA -1.144 56.963 58.100 0.011 0.000 1.033 46 Y CB 1.677 40.148 38.460 0.017 0.000 1.245 46 Y HN -0.295 nan 8.280 nan 0.000 0.455 47 R N 1.902 122.483 120.500 0.135 0.000 2.778 47 R HA 0.563 4.901 4.340 -0.004 0.000 0.277 47 R C -2.716 173.641 176.300 0.095 0.000 0.977 47 R CA -2.068 54.077 56.100 0.075 0.000 0.950 47 R CB 1.287 31.597 30.300 0.018 0.000 1.165 47 R HN 0.385 nan 8.270 nan 0.000 0.474 48 P HA -0.055 nan 4.420 nan 0.000 0.268 48 P C 0.108 177.476 177.300 0.113 0.000 1.208 48 P CA 0.016 63.178 63.100 0.103 0.000 0.777 48 P CB 0.353 32.100 31.700 0.077 0.000 0.875 49 F N 2.782 122.748 119.950 0.026 0.000 2.126 49 F HA -0.245 4.279 4.527 -0.004 0.000 0.299 49 F C 2.098 177.900 175.800 0.004 0.000 1.096 49 F CA 2.099 60.110 58.000 0.018 0.000 1.255 49 F CB -0.608 38.403 39.000 0.018 0.000 0.997 49 F HN 0.356 nan 8.300 nan 0.000 0.479 50 A N -0.266 122.599 122.820 0.075 0.000 2.024 50 A HA -0.201 4.116 4.320 -0.004 0.000 0.220 50 A C 2.082 179.593 177.584 -0.123 0.000 1.164 50 A CA 1.966 53.982 52.037 -0.035 0.000 0.643 50 A CB -0.723 18.310 19.000 0.055 0.000 0.806 50 A HN 0.603 nan 8.150 nan 0.000 0.451 51 E N -1.223 118.922 120.200 -0.092 0.000 2.122 51 E HA -0.106 4.241 4.350 -0.004 0.000 0.190 51 E C 1.989 178.506 176.600 -0.139 0.000 0.977 51 E CA 0.809 57.154 56.400 -0.092 0.000 0.820 51 E CB -0.024 29.650 29.700 -0.043 0.000 0.770 51 E HN 0.621 nan 8.360 nan 0.000 0.462 52 E N 0.377 120.469 120.200 -0.179 0.000 2.106 52 E HA -0.115 4.233 4.350 -0.004 0.000 0.192 52 E C 1.402 177.823 176.600 -0.299 0.000 0.984 52 E CA 1.086 57.369 56.400 -0.195 0.000 0.806 52 E CB 0.339 29.949 29.700 -0.150 0.000 0.750 52 E HN 0.041 nan 8.360 nan 0.000 0.458 53 V N -0.927 118.678 119.914 -0.515 0.000 3.938 53 V HA 0.284 4.401 4.120 -0.004 0.000 0.193 53 V C -0.003 175.866 176.094 -0.375 0.000 1.148 53 V CA 0.416 62.403 62.300 -0.522 0.000 1.354 53 V CB 0.267 31.569 31.823 -0.869 0.000 1.627 53 V HN 0.380 nan 8.190 nan 0.000 0.512 54 E N 0.708 120.664 120.200 -0.406 0.000 2.409 54 E HA 0.414 4.761 4.350 -0.004 0.000 0.280 54 E C -3.216 173.319 176.600 -0.108 0.000 1.079 54 E CA -1.696 54.583 56.400 -0.201 0.000 0.840 54 E CB 1.864 31.468 29.700 -0.161 0.000 1.309 54 E HN 0.250 nan 8.360 nan 0.000 0.447 55 P HA 0.221 nan 4.420 nan 0.000 0.274 55 P C 0.191 177.495 177.300 0.006 0.000 1.237 55 P CA -0.380 62.727 63.100 0.011 0.000 0.793 55 P CB 0.545 32.246 31.700 0.002 0.000 0.977 56 I N 0.774 121.373 120.570 0.050 0.000 2.943 56 I HA -0.147 4.021 4.170 -0.004 0.000 0.296 56 I C 2.130 178.229 176.117 -0.029 0.000 1.220 56 I CA 0.478 61.795 61.300 0.028 0.000 1.409 56 I CB -0.004 38.042 38.000 0.077 0.000 1.374 56 I HN 0.496 nan 8.210 nan 0.000 0.545 57 R N 5.791 126.207 120.500 -0.139 0.000 2.246 57 R HA 0.114 4.452 4.340 -0.004 0.000 0.199 57 R C 0.524 176.834 176.300 0.018 0.000 0.984 57 R CA 0.281 56.267 56.100 -0.189 0.000 1.015 57 R CB -0.412 29.517 30.300 -0.617 0.000 0.930 57 R HN 0.573 nan 8.270 nan 0.000 0.475 58 L N 1.630 122.922 121.223 0.114 0.000 2.319 58 L HA 0.581 4.919 4.340 -0.004 0.000 0.280 58 L C 0.458 177.441 176.870 0.188 0.000 1.099 58 L CA -0.429 54.584 54.840 0.288 0.000 0.828 58 L CB 1.064 43.309 42.059 0.310 0.000 1.150 58 L HN 0.485 nan 8.230 nan 0.000 0.442 59 R N 2.573 123.183 120.500 0.183 0.000 2.540 59 R HA 0.477 4.815 4.340 -0.004 0.000 0.287 59 R C 0.449 176.796 176.300 0.077 0.000 0.980 59 R CA -0.077 56.088 56.100 0.108 0.000 0.966 59 R CB -0.230 30.127 30.300 0.095 0.000 1.106 59 R HN 0.799 nan 8.270 nan 0.000 0.480 60 N N 0.792 119.514 118.700 0.037 0.000 2.688 60 N HA -0.189 4.549 4.740 -0.004 0.000 0.258 60 N C -0.289 175.218 175.510 -0.005 0.000 1.016 60 N CA 1.331 54.384 53.050 0.004 0.000 0.747 60 N CB -1.159 37.330 38.487 0.004 0.000 0.895 60 N HN 0.873 nan 8.380 nan 0.000 0.543 61 R N -1.514 118.973 120.500 -0.022 0.000 2.698 61 R HA 0.219 4.557 4.340 -0.004 0.000 0.266 61 R C 1.128 177.333 176.300 -0.158 0.000 1.026 61 R CA 0.707 56.770 56.100 -0.060 0.000 1.102 61 R CB 0.232 30.445 30.300 -0.146 0.000 0.978 61 R HN 0.346 nan 8.270 nan 0.000 0.436 62 T N -2.067 112.418 114.554 -0.115 0.000 2.959 62 T HA -0.015 4.333 4.350 -0.004 0.000 0.254 62 T C 1.523 176.157 174.700 -0.109 0.000 1.003 62 T CA -0.308 61.725 62.100 -0.112 0.000 0.950 62 T CB -0.166 68.687 68.868 -0.026 0.000 1.090 62 T HN 0.832 nan 8.240 nan 0.000 0.503 63 W N 2.447 123.746 121.300 -0.003 0.000 2.331 63 W HA 0.024 4.681 4.660 -0.006 0.000 0.291 63 W C -1.817 174.700 176.519 -0.003 0.000 1.214 63 W CA 0.917 58.257 57.345 -0.008 0.000 1.228 63 W CB -2.264 27.199 29.460 0.005 0.000 1.135 63 W HN 0.311 nan 8.180 nan 0.000 0.537 64 P HA -0.082 nan 4.420 nan 0.000 0.225 64 P C 0.813 178.023 177.300 -0.149 0.000 1.148 64 P CA 1.805 64.635 63.100 -0.451 0.000 0.779 64 P CB -0.205 31.052 31.700 -0.738 0.000 0.780 65 D N -1.695 118.628 120.400 -0.129 0.000 2.369 65 D HA 0.086 4.724 4.640 -0.004 0.000 0.211 65 D C 0.603 176.888 176.300 -0.025 0.000 1.077 65 D CA 0.251 54.208 54.000 -0.071 0.000 0.842 65 D CB 0.334 41.083 40.800 -0.085 0.000 0.947 65 D HN 0.175 nan 8.370 nan 0.000 0.509 66 R N 0.708 121.214 120.500 0.009 0.000 2.407 66 R HA 0.510 4.848 4.340 -0.004 0.000 0.303 66 R C -0.591 175.720 176.300 0.019 0.000 0.981 66 R CA -0.594 55.510 56.100 0.007 0.000 0.905 66 R CB 2.629 32.932 30.300 0.005 0.000 1.099 66 R HN -0.196 nan 8.270 nan 0.000 0.459 67 V N 4.970 124.881 119.914 -0.004 0.000 2.459 67 V HA 0.320 4.438 4.120 -0.004 0.000 0.295 67 V C 0.579 176.659 176.094 -0.024 0.000 1.029 67 V CA -0.811 61.493 62.300 0.007 0.000 0.874 67 V CB 1.830 33.660 31.823 0.011 0.000 0.985 67 V HN 0.628 nan 8.190 nan 0.000 0.438 68 I N 5.066 125.626 120.570 -0.015 0.000 2.683 68 I HA 0.042 4.210 4.170 -0.004 0.000 0.286 68 I C 0.668 176.783 176.117 -0.003 0.000 1.175 68 I CA 0.534 61.804 61.300 -0.051 0.000 1.429 68 I CB 0.491 38.529 38.000 0.063 0.000 1.371 68 I HN 0.856 nan 8.210 nan 0.000 0.569 69 D N 6.147 126.531 120.400 -0.026 0.000 2.540 69 D HA 0.108 4.746 4.640 -0.004 0.000 0.229 69 D C 0.015 176.339 176.300 0.040 0.000 1.250 69 D CA -0.439 53.568 54.000 0.012 0.000 0.817 69 D CB 0.431 41.225 40.800 -0.009 0.000 1.060 69 D HN 0.581 nan 8.370 nan 0.000 0.508 70 R N -1.038 119.510 120.500 0.080 0.000 2.710 70 R HA 0.767 5.104 4.340 -0.004 0.000 0.270 70 R C -1.081 175.340 176.300 0.201 0.000 1.021 70 R CA -1.121 55.047 56.100 0.112 0.000 0.889 70 R CB 0.915 31.264 30.300 0.081 0.000 1.243 70 R HN -0.080 nan 8.270 nan 0.000 0.464 71 A N 2.633 125.521 122.820 0.115 0.000 2.462 71 A HA 0.428 4.746 4.320 -0.004 0.000 0.243 71 A C -1.869 175.559 177.584 -0.260 0.000 1.076 71 A CA -1.071 50.956 52.037 -0.017 0.000 0.773 71 A CB -0.287 18.731 19.000 0.031 0.000 1.010 71 A HN 0.638 nan 8.150 nan 0.000 0.493 72 P HA 0.272 nan 4.420 nan 0.000 0.277 72 P C -0.502 176.229 177.300 -0.949 0.000 1.271 72 P CA -0.599 61.838 63.100 -1.105 0.000 0.795 72 P CB 0.488 31.086 31.700 -1.838 0.000 1.101 73 L N 1.177 122.037 121.223 -0.605 0.000 2.360 73 L HA 0.239 4.577 4.340 -0.004 0.000 0.276 73 L C -0.773 175.861 176.870 -0.393 0.000 1.121 73 L CA -0.198 54.403 54.840 -0.397 0.000 0.845 73 L CB -0.775 41.166 42.059 -0.196 0.000 1.143 73 L HN 0.265 nan 8.230 nan 0.000 0.452 74 W N 4.717 126.001 121.300 -0.027 0.000 2.449 74 W HA 0.560 5.218 4.660 -0.004 0.000 0.331 74 W C -0.299 176.243 176.519 0.039 0.000 1.119 74 W CA -0.609 56.759 57.345 0.038 0.000 1.240 74 W CB 1.360 30.969 29.460 0.248 0.000 1.251 74 W HN 0.655 nan 8.180 nan 0.000 0.576 75 C N 3.229 122.673 119.300 0.238 0.000 2.397 75 C HA 0.846 5.303 4.460 -0.004 0.000 0.325 75 C C 0.010 174.983 174.990 -0.028 0.000 1.201 75 C CA -0.576 58.498 59.018 0.093 0.000 1.377 75 C CB -0.750 27.013 27.740 0.038 0.000 2.038 75 C HN 0.734 nan 8.230 nan 0.000 0.457 76 A N 4.505 127.230 122.820 -0.157 0.000 2.289 76 A HA 0.566 4.884 4.320 -0.004 0.000 0.298 76 A C 0.551 178.057 177.584 -0.130 0.000 1.208 76 A CA -0.028 51.831 52.037 -0.297 0.000 0.845 76 A CB 0.583 19.237 19.000 -0.577 0.000 1.125 76 A HN 1.901 nan 8.150 nan 0.000 0.517 77 V N 0.006 119.860 119.914 -0.100 0.000 3.121 77 V HA 0.181 4.299 4.120 -0.004 0.000 0.344 77 V C 0.446 176.528 176.094 -0.020 0.000 1.390 77 V CA 0.446 62.736 62.300 -0.017 0.000 1.177 77 V CB -0.737 31.116 31.823 0.049 0.000 1.163 77 V HN 0.671 nan 8.190 nan 0.000 0.484 78 D N 1.656 122.019 120.400 -0.062 0.000 2.190 78 D HA -0.151 4.487 4.640 -0.004 0.000 0.200 78 D C 1.773 178.062 176.300 -0.019 0.000 0.992 78 D CA 1.699 55.671 54.000 -0.047 0.000 0.854 78 D CB -0.209 40.548 40.800 -0.072 0.000 0.936 78 D HN 0.500 nan 8.370 nan 0.000 0.462 79 L N -0.479 120.744 121.223 -0.000 0.000 2.554 79 L HA 0.103 4.440 4.340 -0.004 0.000 0.226 79 L C 2.194 179.077 176.870 0.021 0.000 1.137 79 L CA 0.168 55.003 54.840 -0.008 0.000 0.863 79 L CB 0.102 42.181 42.059 0.033 0.000 0.985 79 L HN -0.004 nan 8.230 nan 0.000 0.451 80 R N -0.463 120.067 120.500 0.050 0.000 3.255 80 R HA 0.001 4.338 4.340 -0.004 0.000 0.151 80 R C 1.434 177.786 176.300 0.086 0.000 1.600 80 R CA 0.524 56.674 56.100 0.084 0.000 1.255 80 R CB -0.538 29.814 30.300 0.087 0.000 1.317 80 R HN -0.028 nan 8.270 nan 0.000 0.467 81 D N 0.147 120.601 120.400 0.089 0.000 2.117 81 D HA -0.077 4.561 4.640 -0.004 0.000 0.197 81 D C 1.550 177.902 176.300 0.086 0.000 0.987 81 D CA 1.704 55.774 54.000 0.117 0.000 0.829 81 D CB -0.274 40.627 40.800 0.168 0.000 0.961 81 D HN 0.488 nan 8.370 nan 0.000 0.460 82 G N 0.236 109.063 108.800 0.045 0.000 2.414 82 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.215 82 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.215 82 G C 1.712 176.624 174.900 0.021 0.000 1.188 82 G CA 0.877 45.992 45.100 0.025 0.000 0.783 82 G HN 0.276 nan 8.290 nan 0.000 0.537 83 N N 0.432 119.138 118.700 0.010 0.000 2.069 83 N HA -0.160 4.577 4.740 -0.004 0.000 0.191 83 N C 2.179 177.699 175.510 0.015 0.000 1.031 83 N CA 1.791 54.838 53.050 -0.005 0.000 0.852 83 N CB -0.338 38.135 38.487 -0.025 0.000 1.018 83 N HN 0.360 nan 8.380 nan 0.000 0.423 84 Q N -0.529 119.299 119.800 0.046 0.000 2.437 84 Q HA 0.147 4.485 4.340 -0.004 0.000 0.210 84 Q C 1.134 177.161 176.000 0.046 0.000 0.972 84 Q CA 1.288 57.125 55.803 0.057 0.000 0.903 84 Q CB -0.273 28.524 28.738 0.100 0.000 0.967 84 Q HN 0.409 nan 8.270 nan 0.000 0.486 85 A N -0.373 122.473 122.820 0.043 0.000 2.275 85 A HA 0.275 4.593 4.320 -0.004 0.000 0.212 85 A C 0.056 177.653 177.584 0.021 0.000 1.201 85 A CA -0.254 51.806 52.037 0.038 0.000 0.843 85 A CB 0.032 19.063 19.000 0.052 0.000 0.873 85 A HN 0.324 nan 8.150 nan 0.000 0.492 86 L N -0.002 121.227 121.223 0.010 0.000 2.334 86 L HA 0.291 4.629 4.340 -0.004 0.000 0.277 86 L C 1.555 178.422 176.870 -0.005 0.000 1.075 86 L CA -0.531 54.307 54.840 -0.003 0.000 0.804 86 L CB 1.143 43.191 42.059 -0.018 0.000 1.174 86 L HN 0.230 nan 8.230 nan 0.000 0.438 87 I N 0.818 121.384 120.570 -0.006 0.000 2.315 87 I HA -0.114 4.053 4.170 -0.004 0.000 0.248 87 I C 0.138 176.248 176.117 -0.013 0.000 1.117 87 I CA 1.367 62.663 61.300 -0.007 0.000 1.404 87 I CB 0.127 38.124 38.000 -0.005 0.000 1.071 87 I HN 0.686 nan 8.210 nan 0.000 0.419 88 D N 3.699 124.086 120.400 -0.022 0.000 2.477 88 D HA 0.308 4.946 4.640 -0.004 0.000 0.239 88 D C -2.244 174.029 176.300 -0.044 0.000 1.102 88 D CA -1.367 52.614 54.000 -0.032 0.000 0.901 88 D CB 0.998 41.774 40.800 -0.040 0.000 1.026 88 D HN 0.207 nan 8.370 nan 0.000 0.515 89 P HA 0.092 nan 4.420 nan 0.000 0.272 89 P C 0.345 177.604 177.300 -0.069 0.000 1.240 89 P CA -0.377 62.697 63.100 -0.044 0.000 0.791 89 P CB 0.948 32.632 31.700 -0.026 0.000 0.978 90 M N 0.897 120.444 119.600 -0.089 0.000 2.246 90 M HA 0.056 4.534 4.480 -0.004 0.000 0.350 90 M C 1.159 177.398 176.300 -0.101 0.000 1.406 90 M CA 0.247 55.474 55.300 -0.122 0.000 1.089 90 M CB -0.108 32.400 32.600 -0.153 0.000 1.782 90 M HN 0.382 nan 8.290 nan 0.000 0.457 91 S N 3.804 119.449 115.700 -0.092 0.000 2.587 91 S HA 0.167 4.635 4.470 -0.004 0.000 0.260 91 S C -1.980 172.593 174.600 -0.044 0.000 1.353 91 S CA -1.094 57.076 58.200 -0.049 0.000 0.995 91 S CB 0.107 63.288 63.200 -0.032 0.000 0.912 91 S HN 0.467 nan 8.310 nan 0.000 0.568 92 P HA -0.080 nan 4.420 nan 0.000 0.216 92 P C 1.618 178.959 177.300 0.070 0.000 1.150 92 P CA 1.982 65.114 63.100 0.052 0.000 0.843 92 P CB -0.296 31.459 31.700 0.091 0.000 0.787 93 A N -0.320 122.541 122.820 0.068 0.000 1.902 93 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 93 A C 2.271 179.923 177.584 0.112 0.000 1.181 93 A CA 1.631 53.732 52.037 0.107 0.000 0.623 93 A CB -1.048 18.028 19.000 0.126 0.000 0.818 93 A HN 0.061 nan 8.150 nan 0.000 0.443 94 R N -0.291 120.225 120.500 0.026 0.000 2.075 94 R HA -0.062 4.276 4.340 -0.004 0.000 0.232 94 R C 2.243 178.519 176.300 -0.039 0.000 1.126 94 R CA 1.525 57.602 56.100 -0.038 0.000 0.963 94 R CB -0.230 29.930 30.300 -0.233 0.000 0.858 94 R HN 0.499 nan 8.270 nan 0.000 0.435 95 K N 0.021 120.342 120.400 -0.131 0.000 2.044 95 K HA -0.203 4.114 4.320 -0.004 0.000 0.210 95 K C 2.614 179.185 176.600 -0.049 0.000 1.049 95 K CA 2.002 58.105 56.287 -0.307 0.000 0.927 95 K CB -0.272 31.709 32.500 -0.865 0.000 0.713 95 K HN 0.194 nan 8.250 nan 0.000 0.443 96 R N 1.674 122.270 120.500 0.159 0.000 2.096 96 R HA -0.118 4.220 4.340 -0.004 0.000 0.235 96 R C 2.041 178.504 176.300 0.273 0.000 1.127 96 R CA 1.938 58.235 56.100 0.329 0.000 0.968 96 R CB -0.947 29.510 30.300 0.263 0.000 0.861 96 R HN 0.146 nan 8.270 nan 0.000 0.440 97 R N -0.056 120.562 120.500 0.197 0.000 2.081 97 R HA -0.025 4.313 4.340 -0.004 0.000 0.235 97 R C 2.188 178.585 176.300 0.161 0.000 1.131 97 R CA 2.234 58.443 56.100 0.183 0.000 0.960 97 R CB -0.555 29.884 30.300 0.231 0.000 0.856 97 R HN 0.486 nan 8.270 nan 0.000 0.436 98 M N -0.638 119.046 119.600 0.141 0.000 2.132 98 M HA 0.027 4.505 4.480 -0.004 0.000 0.263 98 M C 1.744 178.124 176.300 0.133 0.000 1.065 98 M CA 1.500 56.860 55.300 0.100 0.000 1.122 98 M CB -0.667 31.959 32.600 0.043 0.000 1.365 98 M HN 0.228 nan 8.290 nan 0.000 0.411 99 F N 1.033 121.032 119.950 0.082 0.000 2.095 99 F HA -0.255 4.269 4.527 -0.004 0.000 0.298 99 F C 1.702 177.558 175.800 0.093 0.000 1.104 99 F CA 2.290 60.368 58.000 0.129 0.000 1.232 99 F CB -0.530 38.638 39.000 0.280 0.000 0.987 99 F HN 0.222 nan 8.300 nan 0.000 0.475 100 D N 0.265 120.798 120.400 0.222 0.000 2.117 100 D HA -0.177 4.461 4.640 -0.004 0.000 0.197 100 D C 2.207 178.500 176.300 -0.010 0.000 0.987 100 D CA 1.358 55.414 54.000 0.094 0.000 0.829 100 D CB -0.661 40.220 40.800 0.135 0.000 0.961 100 D HN 0.340 nan 8.370 nan 0.000 0.460 101 L N 0.486 121.718 121.223 0.014 0.000 2.017 101 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 101 L C 2.125 178.973 176.870 -0.037 0.000 1.073 101 L CA 1.402 56.238 54.840 -0.006 0.000 0.745 101 L CB -0.512 41.562 42.059 0.025 0.000 0.894 101 L HN -0.004 nan 8.230 nan 0.000 0.432 102 L N -1.678 119.510 121.223 -0.059 0.000 2.046 102 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 102 L C 2.456 179.299 176.870 -0.044 0.000 1.077 102 L CA 1.116 55.949 54.840 -0.012 0.000 0.747 102 L CB -0.755 41.224 42.059 -0.133 0.000 0.896 102 L HN 0.117 nan 8.230 nan 0.000 0.432 103 V N -0.074 119.700 119.914 -0.234 0.000 2.287 103 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 103 V C 2.621 178.627 176.094 -0.147 0.000 1.053 103 V CA 1.927 64.092 62.300 -0.225 0.000 1.027 103 V CB -0.630 31.017 31.823 -0.292 0.000 0.646 103 V HN 0.411 nan 8.190 nan 0.000 0.447 104 R N -1.029 119.399 120.500 -0.120 0.000 2.115 104 R HA -0.011 4.327 4.340 -0.004 0.000 0.226 104 R C 2.299 178.499 176.300 -0.167 0.000 1.100 104 R CA 1.234 57.265 56.100 -0.115 0.000 0.980 104 R CB -0.280 29.971 30.300 -0.081 0.000 0.875 104 R HN 0.459 nan 8.270 nan 0.000 0.445 105 M N -1.074 118.411 119.600 -0.191 0.000 2.279 105 M HA -0.042 4.436 4.480 -0.004 0.000 0.264 105 M C 1.073 177.083 176.300 -0.483 0.000 1.062 105 M CA 1.640 56.734 55.300 -0.344 0.000 1.099 105 M CB 0.317 32.735 32.600 -0.304 0.000 1.394 105 M HN 0.521 nan 8.290 nan 0.000 0.426 106 G N -1.100 107.469 108.800 -0.386 0.000 2.175 106 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.182 106 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.182 106 G C -0.367 174.306 174.900 -0.380 0.000 1.003 106 G CA -0.774 44.107 45.100 -0.366 0.000 0.666 106 G HN 0.385 nan 8.290 nan 0.000 0.506 107 Y N 0.931 121.135 120.300 -0.160 0.000 2.511 107 Y HA 0.425 4.973 4.550 -0.004 0.000 0.332 107 Y C 1.597 177.442 175.900 -0.091 0.000 1.177 107 Y CA 0.195 58.234 58.100 -0.102 0.000 1.422 107 Y CB 0.874 39.255 38.460 -0.133 0.000 1.271 107 Y HN -0.095 nan 8.280 nan 0.000 0.550 108 K N 1.654 122.117 120.400 0.105 0.000 2.360 108 K HA 0.175 4.493 4.320 -0.004 0.000 0.196 108 K C -0.452 176.172 176.600 0.041 0.000 1.049 108 K CA 0.323 56.630 56.287 0.035 0.000 1.049 108 K CB 0.695 33.203 32.500 0.013 0.000 0.881 108 K HN 0.724 nan 8.250 nan 0.000 0.542 109 E N 0.839 121.087 120.200 0.080 0.000 2.241 109 E HA 0.462 4.810 4.350 -0.004 0.000 0.263 109 E C -0.888 175.743 176.600 0.052 0.000 0.882 109 E CA -0.339 56.093 56.400 0.053 0.000 0.769 109 E CB 2.293 32.016 29.700 0.039 0.000 1.185 109 E HN -0.054 nan 8.360 nan 0.000 0.415 110 I N 2.122 122.724 120.570 0.054 0.000 2.534 110 I HA 0.154 4.321 4.170 -0.004 0.000 0.286 110 I C -0.508 175.678 176.117 0.115 0.000 1.094 110 I CA -0.540 60.794 61.300 0.057 0.000 1.055 110 I CB 2.239 40.270 38.000 0.052 0.000 1.225 110 I HN 0.455 nan 8.210 nan 0.000 0.435 111 E N 5.349 125.604 120.200 0.092 0.000 2.105 111 E HA 0.201 4.549 4.350 -0.004 0.000 0.285 111 E C 0.609 177.298 176.600 0.148 0.000 1.055 111 E CA -0.304 56.162 56.400 0.111 0.000 0.843 111 E CB 1.141 30.898 29.700 0.095 0.000 1.067 111 E HN 0.586 nan 8.360 nan 0.000 0.398 112 V N 1.576 121.602 119.914 0.187 0.000 3.647 112 V HA 0.537 4.654 4.120 -0.004 0.000 0.279 112 V C 0.640 176.874 176.094 0.233 0.000 1.314 112 V CA 0.524 62.986 62.300 0.270 0.000 1.125 112 V CB -0.337 31.676 31.823 0.317 0.000 0.907 112 V HN 0.683 nan 8.190 nan 0.000 0.434 113 G N -0.352 108.551 108.800 0.173 0.000 2.362 113 G HA2 0.247 4.204 3.960 -0.004 0.000 0.288 113 G HA3 0.247 4.204 3.960 -0.004 0.000 0.288 113 G C -1.321 173.717 174.900 0.230 0.000 1.305 113 G CA -0.342 44.873 45.100 0.192 0.000 0.910 113 G HN 0.243 nan 8.290 nan 0.000 0.518 114 F N 2.580 122.590 119.950 0.101 0.000 2.523 114 F HA 0.400 4.925 4.527 -0.004 0.000 0.322 114 F C -1.410 174.469 175.800 0.132 0.000 1.361 114 F CA -2.290 55.776 58.000 0.110 0.000 1.151 114 F CB 1.916 40.976 39.000 0.100 0.000 1.391 114 F HN 0.250 nan 8.300 nan 0.000 0.566 115 P HA -0.142 nan 4.420 nan 0.000 0.226 115 P C 1.449 178.967 177.300 0.364 0.000 1.153 115 P CA 1.133 64.426 63.100 0.322 0.000 0.777 115 P CB 0.094 31.907 31.700 0.187 0.000 0.794 116 S N -0.805 115.097 115.700 0.337 0.000 2.522 116 S HA 0.168 4.635 4.470 -0.004 0.000 0.227 116 S C 1.867 176.512 174.600 0.075 0.000 0.986 116 S CA 0.635 58.983 58.200 0.246 0.000 0.929 116 S CB -0.704 62.655 63.200 0.265 0.000 0.769 116 S HN 0.122 nan 8.310 nan 0.000 0.529 117 A N 0.340 123.111 122.820 -0.082 0.000 2.288 117 A HA 0.576 4.894 4.320 -0.004 0.000 0.216 117 A C 0.915 178.395 177.584 -0.174 0.000 1.199 117 A CA 0.257 52.107 52.037 -0.311 0.000 0.891 117 A CB 0.253 18.653 19.000 -1.001 0.000 0.923 117 A HN 0.493 nan 8.150 nan 0.000 0.500 118 S N -0.763 114.915 115.700 -0.037 0.000 2.736 118 S HA 0.380 4.848 4.470 -0.004 0.000 0.285 118 S C 0.319 174.981 174.600 0.103 0.000 1.163 118 S CA -0.383 57.828 58.200 0.018 0.000 1.025 118 S CB 1.582 64.804 63.200 0.035 0.000 1.030 118 S HN 0.220 nan 8.310 nan 0.000 0.486 119 Q N 3.374 123.213 119.800 0.066 0.000 2.124 119 Q HA -0.082 4.255 4.340 -0.004 0.000 0.202 119 Q C 1.913 178.009 176.000 0.161 0.000 0.977 119 Q CA 2.958 58.815 55.803 0.090 0.000 0.850 119 Q CB -0.716 28.028 28.738 0.010 0.000 0.901 119 Q HN 0.929 nan 8.270 nan 0.000 0.429 120 T N -1.941 112.682 114.554 0.116 0.000 2.788 120 T HA -0.142 4.205 4.350 -0.004 0.000 0.268 120 T C 1.265 176.071 174.700 0.176 0.000 1.044 120 T CA 1.391 63.566 62.100 0.124 0.000 1.139 120 T CB -0.436 68.474 68.868 0.069 0.000 0.867 120 T HN 0.194 nan 8.240 nan 0.000 0.454 121 D N 0.450 120.958 120.400 0.179 0.000 2.117 121 D HA 0.034 4.672 4.640 -0.004 0.000 0.198 121 D C 1.569 178.019 176.300 0.251 0.000 0.982 121 D CA 0.547 54.678 54.000 0.217 0.000 0.828 121 D CB -0.626 40.299 40.800 0.208 0.000 0.967 121 D HN 0.427 nan 8.370 nan 0.000 0.464 122 F N 1.732 121.751 119.950 0.115 0.000 2.065 122 F HA -0.244 4.280 4.527 -0.004 0.000 0.298 122 F C 1.854 177.702 175.800 0.080 0.000 1.112 122 F CA 1.599 59.654 58.000 0.092 0.000 1.212 122 F CB 0.065 39.107 39.000 0.072 0.000 0.975 122 F HN -0.160 nan 8.300 nan 0.000 0.476 123 D N -0.226 120.398 120.400 0.374 0.000 2.117 123 D HA -0.224 4.414 4.640 -0.004 0.000 0.197 123 D C 2.021 178.400 176.300 0.132 0.000 0.987 123 D CA 1.346 55.494 54.000 0.246 0.000 0.829 123 D CB -0.760 40.164 40.800 0.208 0.000 0.961 123 D HN 0.345 nan 8.370 nan 0.000 0.460 124 F N 1.450 121.409 119.950 0.014 0.000 2.134 124 F HA -0.194 4.331 4.527 -0.004 0.000 0.299 124 F C 2.159 177.889 175.800 -0.117 0.000 1.097 124 F CA 0.908 58.879 58.000 -0.048 0.000 1.264 124 F CB -0.302 38.677 39.000 -0.034 0.000 1.001 124 F HN -0.213 nan 8.300 nan 0.000 0.479 125 V N 1.116 120.926 119.914 -0.172 0.000 2.295 125 V HA -0.293 3.825 4.120 -0.004 0.000 0.246 125 V C 2.630 178.512 176.094 -0.353 0.000 1.049 125 V CA 1.933 64.043 62.300 -0.316 0.000 1.024 125 V CB -0.743 30.940 31.823 -0.233 0.000 0.648 125 V HN 0.223 nan 8.190 nan 0.000 0.447 126 R N 0.302 120.628 120.500 -0.289 0.000 2.091 126 R HA -0.209 4.128 4.340 -0.004 0.000 0.238 126 R C 2.240 178.423 176.300 -0.194 0.000 1.136 126 R CA 1.942 57.919 56.100 -0.204 0.000 0.959 126 R CB -0.886 29.368 30.300 -0.077 0.000 0.856 126 R HN 0.798 nan 8.270 nan 0.000 0.437 127 E N 1.245 121.312 120.200 -0.222 0.000 2.038 127 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 127 E C 2.063 178.472 176.600 -0.320 0.000 1.000 127 E CA 1.839 58.104 56.400 -0.225 0.000 0.803 127 E CB -0.217 29.369 29.700 -0.191 0.000 0.750 127 E HN 0.470 nan 8.360 nan 0.000 0.448 128 I N -1.292 118.948 120.570 -0.550 0.000 2.394 128 I HA -0.155 4.013 4.170 -0.004 0.000 0.251 128 I C 2.319 178.237 176.117 -0.333 0.000 1.136 128 I CA 1.024 61.998 61.300 -0.544 0.000 1.425 128 I CB -0.386 37.067 38.000 -0.912 0.000 1.079 128 I HN 0.100 nan 8.210 nan 0.000 0.425 129 I N 1.681 122.079 120.570 -0.288 0.000 2.163 129 I HA -0.207 3.961 4.170 -0.004 0.000 0.240 129 I C 2.650 178.687 176.117 -0.133 0.000 1.081 129 I CA 1.606 62.793 61.300 -0.188 0.000 1.353 129 I CB -0.427 37.471 38.000 -0.171 0.000 1.054 129 I HN 0.215 nan 8.210 nan 0.000 0.407 130 E N 0.471 120.597 120.200 -0.122 0.000 2.153 130 E HA -0.257 4.090 4.350 -0.004 0.000 0.194 130 E C 2.317 178.875 176.600 -0.070 0.000 0.988 130 E CA 1.343 57.698 56.400 -0.076 0.000 0.811 130 E CB -0.219 29.449 29.700 -0.053 0.000 0.746 130 E HN 0.621 nan 8.360 nan 0.000 0.466 131 Q N 0.517 120.261 119.800 -0.094 0.000 2.451 131 Q HA 0.148 4.486 4.340 -0.004 0.000 0.206 131 Q C 1.549 177.513 176.000 -0.060 0.000 0.947 131 Q CA 0.808 56.568 55.803 -0.071 0.000 0.937 131 Q CB -0.456 28.234 28.738 -0.079 0.000 1.025 131 Q HN 0.431 nan 8.270 nan 0.000 0.511 132 G N -0.858 107.900 108.800 -0.070 0.000 2.273 132 G HA2 -0.019 3.938 3.960 -0.004 0.000 0.280 132 G HA3 -0.019 3.938 3.960 -0.004 0.000 0.280 132 G C 0.884 175.761 174.900 -0.039 0.000 1.047 132 G CA 0.615 45.684 45.100 -0.052 0.000 0.869 132 G HN 1.620 nan 8.290 nan 0.000 0.502 133 A N -0.854 121.928 122.820 -0.063 0.000 2.259 133 A HA 0.582 4.900 4.320 -0.004 0.000 0.208 133 A C 1.015 178.649 177.584 0.083 0.000 1.201 133 A CA 0.443 52.470 52.037 -0.017 0.000 0.824 133 A CB 0.049 18.991 19.000 -0.096 0.000 0.838 133 A HN 0.733 nan 8.150 nan 0.000 0.485 134 I N 1.339 121.938 120.570 0.048 0.000 2.330 134 I HA 0.273 4.441 4.170 -0.004 0.000 0.289 134 I C -2.380 173.774 176.117 0.062 0.000 1.001 134 I CA -2.184 59.188 61.300 0.118 0.000 1.193 134 I CB 1.511 39.548 38.000 0.062 0.000 1.345 134 I HN -0.005 nan 8.210 nan 0.000 0.461 135 P HA 0.049 nan 4.420 nan 0.000 0.268 135 P C 0.094 177.392 177.300 -0.003 0.000 1.208 135 P CA -0.157 62.952 63.100 0.015 0.000 0.777 135 P CB 0.650 32.348 31.700 -0.003 0.000 0.875 136 D N 0.566 120.956 120.400 -0.015 0.000 2.265 136 D HA -0.144 4.493 4.640 -0.004 0.000 0.208 136 D C 0.837 177.120 176.300 -0.029 0.000 0.977 136 D CA 1.269 55.254 54.000 -0.025 0.000 0.871 136 D CB -0.265 40.519 40.800 -0.026 0.000 0.925 136 D HN 0.523 nan 8.370 nan 0.000 0.485 137 D N -0.532 119.852 120.400 -0.027 0.000 2.368 137 D HA 0.008 4.646 4.640 -0.004 0.000 0.218 137 D C 0.050 176.334 176.300 -0.027 0.000 1.112 137 D CA -0.195 53.787 54.000 -0.030 0.000 0.834 137 D CB 0.025 40.805 40.800 -0.033 0.000 0.953 137 D HN -0.097 nan 8.370 nan 0.000 0.505 138 V N 0.544 120.447 119.914 -0.019 0.000 2.435 138 V HA 0.412 4.530 4.120 -0.004 0.000 0.290 138 V C 0.039 176.133 176.094 0.000 0.000 1.030 138 V CA -0.450 61.846 62.300 -0.006 0.000 0.881 138 V CB 1.881 33.706 31.823 0.002 0.000 0.983 138 V HN 0.050 nan 8.190 nan 0.000 0.445 139 T N 6.152 120.708 114.554 0.002 0.000 2.772 139 T HA 0.530 4.877 4.350 -0.004 0.000 0.288 139 T C -0.015 174.701 174.700 0.026 0.000 0.994 139 T CA -0.186 61.908 62.100 -0.010 0.000 0.951 139 T CB 0.711 69.559 68.868 -0.033 0.000 0.933 139 T HN 0.624 nan 8.240 nan 0.000 0.447 140 I N 1.414 122.005 120.570 0.034 0.000 2.823 140 I HA 0.543 4.711 4.170 -0.004 0.000 0.290 140 I C -0.055 176.084 176.117 0.037 0.000 1.091 140 I CA -0.647 60.698 61.300 0.075 0.000 1.365 140 I CB 0.749 38.787 38.000 0.064 0.000 1.427 140 I HN 0.527 nan 8.210 nan 0.000 0.583 141 Q N 4.531 124.372 119.800 0.068 0.000 2.347 141 Q HA 0.656 4.994 4.340 -0.004 0.000 0.271 141 Q C -1.657 174.392 176.000 0.081 0.000 1.064 141 Q CA -0.908 54.934 55.803 0.063 0.000 0.800 141 Q CB 2.491 31.268 28.738 0.065 0.000 1.304 141 Q HN 0.779 nan 8.270 nan 0.000 0.438 142 V N 1.657 121.616 119.914 0.076 0.000 2.656 142 V HA 0.640 4.758 4.120 -0.004 0.000 0.307 142 V C -0.921 175.211 176.094 0.063 0.000 1.051 142 V CA -1.083 61.259 62.300 0.070 0.000 0.893 142 V CB 1.404 33.254 31.823 0.044 0.000 0.999 142 V HN 0.777 nan 8.190 nan 0.000 0.426 143 L N 3.507 124.710 121.223 -0.034 0.000 2.334 143 L HA 0.874 5.211 4.340 -0.004 0.000 0.277 143 L C 0.175 176.909 176.870 -0.227 0.000 1.075 143 L CA 0.867 55.546 54.840 -0.268 0.000 0.804 143 L CB 1.655 43.345 42.059 -0.616 0.000 1.174 143 L HN 1.117 nan 8.230 nan 0.000 0.438 144 T N 3.198 117.702 114.554 -0.084 0.000 2.923 144 T HA 0.373 4.721 4.350 -0.004 0.000 0.311 144 T C -0.740 174.039 174.700 0.131 0.000 1.183 144 T CA -0.541 61.651 62.100 0.154 0.000 1.020 144 T CB 1.089 70.099 68.868 0.236 0.000 1.165 144 T HN 0.735 nan 8.240 nan 0.000 0.482 145 Q N 1.060 120.959 119.800 0.166 0.000 2.396 145 Q HA 0.243 4.580 4.340 -0.004 0.000 0.221 145 Q C 0.910 176.922 176.000 0.020 0.000 1.025 145 Q CA -0.547 55.184 55.803 -0.119 0.000 0.946 145 Q CB 0.603 29.344 28.738 0.006 0.000 1.224 145 Q HN 0.805 nan 8.270 nan 0.000 0.539 146 C N 0.423 119.717 119.300 -0.010 0.000 2.481 146 C HA 0.037 4.495 4.460 -0.004 0.000 0.275 146 C C 0.763 175.772 174.990 0.031 0.000 1.419 146 C CA -0.072 58.977 59.018 0.052 0.000 1.773 146 C CB -0.741 27.044 27.740 0.074 0.000 1.862 146 C HN 0.594 nan 8.230 nan 0.000 0.530 147 R N 1.873 122.400 120.500 0.046 0.000 2.538 147 R HA 0.022 4.360 4.340 -0.004 0.000 0.282 147 R C -1.164 175.158 176.300 0.037 0.000 1.009 147 R CA -0.332 55.794 56.100 0.044 0.000 1.063 147 R CB 0.239 30.574 30.300 0.057 0.000 0.945 147 R HN 0.285 nan 8.270 nan 0.000 0.414 148 P HA -0.241 nan 4.420 nan 0.000 0.217 148 P C 0.860 178.176 177.300 0.027 0.000 1.150 148 P CA 1.394 64.495 63.100 0.001 0.000 0.832 148 P CB 0.096 31.786 31.700 -0.017 0.000 0.787 149 E N 0.865 121.087 120.200 0.037 0.000 2.204 149 E HA -0.139 4.208 4.350 -0.004 0.000 0.195 149 E C 2.089 178.740 176.600 0.085 0.000 0.990 149 E CA 1.006 57.438 56.400 0.053 0.000 0.821 149 E CB -1.190 28.534 29.700 0.041 0.000 0.750 149 E HN 0.295 nan 8.360 nan 0.000 0.477 150 L N 0.332 121.612 121.223 0.095 0.000 2.095 150 L HA -0.003 4.335 4.340 -0.004 0.000 0.204 150 L C 2.832 179.806 176.870 0.173 0.000 1.080 150 L CA 0.654 55.577 54.840 0.138 0.000 0.759 150 L CB -0.347 41.801 42.059 0.149 0.000 0.914 150 L HN 0.027 nan 8.230 nan 0.000 0.439 151 I N 0.046 120.704 120.570 0.147 0.000 2.208 151 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 151 I C 2.459 178.723 176.117 0.245 0.000 1.097 151 I CA 1.424 62.836 61.300 0.187 0.000 1.363 151 I CB -0.269 37.789 38.000 0.097 0.000 1.051 151 I HN 0.306 nan 8.210 nan 0.000 0.413 152 E N 0.408 120.698 120.200 0.151 0.000 2.058 152 E HA -0.286 4.061 4.350 -0.004 0.000 0.194 152 E C 2.275 179.012 176.600 0.228 0.000 0.997 152 E CA 1.222 57.717 56.400 0.157 0.000 0.801 152 E CB -0.167 29.594 29.700 0.101 0.000 0.746 152 E HN 0.345 nan 8.360 nan 0.000 0.450 153 R N 0.485 121.115 120.500 0.216 0.000 2.115 153 R HA -0.092 4.245 4.340 -0.004 0.000 0.230 153 R C 2.135 178.618 176.300 0.306 0.000 1.111 153 R CA 1.601 57.864 56.100 0.271 0.000 0.976 153 R CB -0.084 30.352 30.300 0.226 0.000 0.870 153 R HN 0.050 nan 8.270 nan 0.000 0.445 154 T N 0.257 114.956 114.554 0.241 0.000 2.708 154 T HA -0.113 4.234 4.350 -0.004 0.000 0.266 154 T C 1.282 175.986 174.700 0.007 0.000 1.037 154 T CA 1.573 63.758 62.100 0.141 0.000 1.146 154 T CB -0.299 68.646 68.868 0.129 0.000 0.865 154 T HN 0.148 nan 8.240 nan 0.000 0.435 155 F N 1.578 121.463 119.950 -0.109 0.000 2.216 155 F HA -0.064 4.460 4.527 -0.004 0.000 0.300 155 F C 2.705 178.312 175.800 -0.322 0.000 1.085 155 F CA 0.940 58.712 58.000 -0.380 0.000 1.326 155 F CB -0.536 38.041 39.000 -0.704 0.000 1.027 155 F HN 0.163 nan 8.300 nan 0.000 0.497 156 Q N -0.184 119.698 119.800 0.138 0.000 2.061 156 Q HA -0.200 4.137 4.340 -0.004 0.000 0.204 156 Q C 2.526 178.577 176.000 0.087 0.000 0.984 156 Q CA 1.716 57.665 55.803 0.245 0.000 0.846 156 Q CB -0.479 28.500 28.738 0.402 0.000 0.902 156 Q HN 0.429 nan 8.270 nan 0.000 0.421 157 A N -0.221 122.534 122.820 -0.109 0.000 1.933 157 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 157 A C 2.051 179.447 177.584 -0.314 0.000 1.175 157 A CA 1.341 53.001 52.037 -0.629 0.000 0.628 157 A CB -0.693 17.912 19.000 -0.659 0.000 0.814 157 A HN 0.527 nan 8.150 nan 0.000 0.444 158 C N 0.060 119.279 119.300 -0.136 0.000 2.576 158 C HA 0.256 4.714 4.460 -0.004 0.000 0.267 158 C C 1.549 176.544 174.990 0.007 0.000 1.364 158 C CA -0.272 58.711 59.018 -0.058 0.000 1.723 158 C CB -1.878 25.902 27.740 0.067 0.000 1.778 158 C HN 0.516 nan 8.230 nan 0.000 0.572 159 S N 0.264 115.994 115.700 0.050 0.000 2.575 159 S HA 0.353 4.821 4.470 -0.004 0.000 0.295 159 S C 1.376 176.024 174.600 0.081 0.000 1.267 159 S CA 1.412 59.715 58.200 0.173 0.000 1.074 159 S CB -0.042 63.324 63.200 0.276 0.000 0.829 159 S HN 1.048 nan 8.310 nan 0.000 0.497 160 G N 2.884 111.733 108.800 0.081 0.000 2.179 160 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.260 160 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.260 160 G C 0.290 175.132 174.900 -0.097 0.000 0.977 160 G CA 0.130 45.229 45.100 -0.002 0.000 0.641 160 G HN 1.440 nan 8.290 nan 0.000 0.533 161 A N 0.962 123.680 122.820 -0.170 0.000 2.498 161 A HA 0.590 4.907 4.320 -0.004 0.000 0.239 161 A C 0.127 177.548 177.584 -0.271 0.000 1.068 161 A CA 0.052 51.950 52.037 -0.232 0.000 0.766 161 A CB 0.540 19.365 19.000 -0.292 0.000 1.003 161 A HN 0.183 nan 8.150 nan 0.000 0.497 162 P HA -0.035 nan 4.420 nan 0.000 0.222 162 P C 0.137 177.278 177.300 -0.265 0.000 1.153 162 P CA 1.103 64.084 63.100 -0.197 0.000 0.798 162 P CB 0.103 31.727 31.700 -0.127 0.000 0.796 163 R N -1.192 119.138 120.500 -0.283 0.000 2.663 163 R HA 0.787 5.125 4.340 -0.004 0.000 0.267 163 R C -2.039 174.089 176.300 -0.287 0.000 1.038 163 R CA -1.027 54.892 56.100 -0.301 0.000 0.886 163 R CB 1.273 31.464 30.300 -0.182 0.000 1.249 163 R HN -0.102 nan 8.270 nan 0.000 0.463 164 A N 2.564 125.214 122.820 -0.283 0.000 2.577 164 A HA 0.527 4.844 4.320 -0.004 0.000 0.297 164 A C -1.293 176.233 177.584 -0.097 0.000 1.060 164 A CA -0.849 51.085 52.037 -0.172 0.000 0.697 164 A CB 1.395 20.280 19.000 -0.191 0.000 1.281 164 A HN 0.644 nan 8.150 nan 0.000 0.402 165 I N 2.043 122.581 120.570 -0.053 0.000 2.315 165 I HA 0.339 4.507 4.170 -0.004 0.000 0.291 165 I C -0.403 175.730 176.117 0.026 0.000 1.006 165 I CA -0.666 60.611 61.300 -0.038 0.000 1.265 165 I CB 1.656 39.644 38.000 -0.020 0.000 1.387 165 I HN 0.341 nan 8.210 nan 0.000 0.475 166 V N 6.592 126.532 119.914 0.043 0.000 2.364 166 V HA 0.135 4.253 4.120 -0.004 0.000 0.272 166 V C 0.083 176.436 176.094 0.432 0.000 1.036 166 V CA -0.457 61.954 62.300 0.184 0.000 0.880 166 V CB 0.641 32.536 31.823 0.119 0.000 0.991 166 V HN 0.652 nan 8.190 nan 0.000 0.460 167 H N 6.535 125.732 119.070 0.212 0.000 2.623 167 H HA 0.522 5.076 4.556 -0.004 0.000 0.299 167 H C -0.846 174.631 175.328 0.248 0.000 1.052 167 H CA -0.900 55.238 56.048 0.151 0.000 1.231 167 H CB 0.660 30.433 29.762 0.019 0.000 1.389 167 H HN 0.627 nan 8.280 nan 0.000 0.469 168 F N 4.475 124.651 119.950 0.376 0.000 2.470 168 F HA 0.552 5.077 4.527 -0.004 0.000 0.329 168 F C -1.508 174.491 175.800 0.332 0.000 1.072 168 F CA -1.102 57.054 58.000 0.260 0.000 0.989 168 F CB 0.874 40.017 39.000 0.237 0.000 1.193 168 F HN 0.412 nan 8.300 nan 0.000 0.481 169 Y N 0.105 120.475 120.300 0.117 0.000 2.638 169 Y HA 0.674 5.222 4.550 -0.004 0.000 0.335 169 Y C -1.890 174.090 175.900 0.134 0.000 1.155 169 Y CA -1.476 56.593 58.100 -0.051 0.000 1.046 169 Y CB 1.518 39.832 38.460 -0.243 0.000 1.303 169 Y HN 0.907 nan 8.280 nan 0.000 0.460 170 N N 0.420 119.206 118.700 0.143 0.000 2.484 170 N HA 0.290 5.028 4.740 -0.004 0.000 0.269 170 N C -1.826 173.764 175.510 0.132 0.000 1.237 170 N CA -0.662 52.412 53.050 0.041 0.000 0.838 170 N CB 2.003 40.480 38.487 -0.016 0.000 1.593 170 N HN 0.712 nan 8.380 nan 0.000 0.485 171 S N -0.527 115.232 115.700 0.098 0.000 2.531 171 S HA 0.297 4.765 4.470 -0.004 0.000 0.279 171 S C 0.824 175.442 174.600 0.031 0.000 1.305 171 S CA 0.120 58.403 58.200 0.138 0.000 1.058 171 S CB -0.199 63.177 63.200 0.293 0.000 0.899 171 S HN 0.663 nan 8.310 nan 0.000 0.493 172 T N 0.368 114.998 114.554 0.126 0.000 3.040 172 T HA 0.227 4.574 4.350 -0.004 0.000 0.266 172 T C 0.615 175.440 174.700 0.209 0.000 1.005 172 T CA -0.071 62.139 62.100 0.184 0.000 0.906 172 T CB -0.243 68.747 68.868 0.205 0.000 1.082 172 T HN 0.583 nan 8.240 nan 0.000 0.531 173 S N 0.920 116.716 115.700 0.159 0.000 2.584 173 S HA 0.387 4.854 4.470 -0.004 0.000 0.270 173 S C 1.413 176.066 174.600 0.088 0.000 1.346 173 S CA -0.794 57.478 58.200 0.121 0.000 1.018 173 S CB 0.330 63.596 63.200 0.110 0.000 0.899 173 S HN 0.253 nan 8.310 nan 0.000 0.542 174 I N 0.824 121.417 120.570 0.037 0.000 2.151 174 I HA -0.213 3.955 4.170 -0.004 0.000 0.243 174 I C 2.432 178.563 176.117 0.023 0.000 1.080 174 I CA 1.381 62.679 61.300 -0.002 0.000 1.339 174 I CB -0.542 37.431 38.000 -0.044 0.000 1.039 174 I HN 0.624 nan 8.210 nan 0.000 0.409 175 L N 0.467 121.712 121.223 0.036 0.000 1.994 175 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 175 L C 2.530 179.455 176.870 0.091 0.000 1.071 175 L CA 1.912 56.781 54.840 0.049 0.000 0.745 175 L CB -0.788 41.300 42.059 0.048 0.000 0.892 175 L HN 0.250 nan 8.230 nan 0.000 0.431 176 Q N -0.794 119.091 119.800 0.142 0.000 2.119 176 Q HA -0.166 4.171 4.340 -0.004 0.000 0.201 176 Q C 2.281 178.474 176.000 0.322 0.000 0.972 176 Q CA 1.312 57.262 55.803 0.245 0.000 0.847 176 Q CB -0.137 28.803 28.738 0.337 0.000 0.903 176 Q HN 0.569 nan 8.270 nan 0.000 0.433 177 R N 0.434 121.060 120.500 0.210 0.000 2.091 177 R HA -0.144 4.194 4.340 -0.004 0.000 0.238 177 R C 2.350 178.737 176.300 0.144 0.000 1.136 177 R CA 1.300 57.502 56.100 0.170 0.000 0.959 177 R CB -0.267 30.065 30.300 0.052 0.000 0.856 177 R HN 0.164 nan 8.270 nan 0.000 0.437 178 R N 0.783 121.337 120.500 0.090 0.000 2.055 178 R HA -0.096 4.242 4.340 -0.004 0.000 0.228 178 R C 2.269 178.604 176.300 0.058 0.000 1.143 178 R CA 1.816 57.949 56.100 0.055 0.000 0.945 178 R CB -0.006 30.308 30.300 0.023 0.000 0.841 178 R HN 0.252 nan 8.270 nan 0.000 0.429 179 V N -2.259 117.690 119.914 0.057 0.000 3.125 179 V HA 0.096 4.214 4.120 -0.004 0.000 0.249 179 V C 1.693 177.788 176.094 0.002 0.000 1.113 179 V CA 0.514 62.829 62.300 0.026 0.000 1.106 179 V CB 0.681 32.513 31.823 0.015 0.000 0.768 179 V HN 0.095 nan 8.190 nan 0.000 0.468 180 V N -0.486 119.437 119.914 0.017 0.000 2.436 180 V HA 0.164 4.282 4.120 -0.004 0.000 0.240 180 V C 2.221 178.128 176.094 -0.311 0.000 1.040 180 V CA 1.836 64.045 62.300 -0.152 0.000 1.052 180 V CB -0.607 31.112 31.823 -0.173 0.000 0.707 180 V HN 0.476 nan 8.190 nan 0.000 0.469 181 F N -0.358 119.615 119.950 0.037 0.000 2.619 181 F HA 0.333 4.857 4.527 -0.005 0.000 0.293 181 F C 1.322 177.137 175.800 0.025 0.000 1.119 181 F CA -0.190 57.832 58.000 0.037 0.000 1.445 181 F CB -0.166 38.864 39.000 0.050 0.000 1.119 181 F HN -0.050 nan 8.300 nan 0.000 0.573 182 R N 0.144 120.740 120.500 0.160 0.000 3.333 182 R HA -0.134 4.204 4.340 -0.004 0.000 0.256 182 R C -0.516 175.845 176.300 0.101 0.000 1.010 182 R CA 0.358 56.514 56.100 0.094 0.000 0.680 182 R CB -1.957 28.372 30.300 0.048 0.000 1.102 182 R HN 0.257 nan 8.270 nan 0.000 0.440 183 A N 0.639 123.534 122.820 0.124 0.000 2.469 183 A HA 0.627 4.945 4.320 -0.004 0.000 0.299 183 A C -0.147 177.462 177.584 0.040 0.000 1.098 183 A CA -0.728 51.365 52.037 0.094 0.000 0.737 183 A CB 1.162 20.242 19.000 0.134 0.000 1.312 183 A HN 0.382 nan 8.150 nan 0.000 0.414 184 N N 0.039 118.747 118.700 0.014 0.000 2.448 184 N HA 0.356 5.094 4.740 -0.004 0.000 0.274 184 N C 0.623 176.104 175.510 -0.049 0.000 1.239 184 N CA -0.606 52.426 53.050 -0.030 0.000 0.982 184 N CB 0.430 38.901 38.487 -0.027 0.000 1.199 184 N HN 0.584 nan 8.380 nan 0.000 0.576 185 R N -0.961 119.457 120.500 -0.137 0.000 2.091 185 R HA -0.107 4.231 4.340 -0.004 0.000 0.238 185 R C 1.911 178.268 176.300 0.095 0.000 1.136 185 R CA 1.753 57.733 56.100 -0.201 0.000 0.959 185 R CB -0.795 29.249 30.300 -0.427 0.000 0.856 185 R HN 0.747 nan 8.270 nan 0.000 0.437 186 A N 1.168 124.020 122.820 0.053 0.000 1.902 186 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 186 A C 1.899 179.521 177.584 0.064 0.000 1.181 186 A CA 1.475 53.556 52.037 0.072 0.000 0.623 186 A CB -0.317 18.706 19.000 0.038 0.000 0.818 186 A HN 0.328 nan 8.150 nan 0.000 0.443 187 E N -0.579 119.649 120.200 0.047 0.000 2.072 187 E HA -0.100 4.247 4.350 -0.004 0.000 0.191 187 E C 1.946 178.569 176.600 0.037 0.000 0.985 187 E CA 1.226 57.650 56.400 0.040 0.000 0.801 187 E CB -0.196 29.528 29.700 0.040 0.000 0.750 187 E HN 0.370 nan 8.360 nan 0.000 0.452 188 V N 1.108 121.053 119.914 0.052 0.000 2.427 188 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 188 V C 2.434 178.565 176.094 0.061 0.000 1.051 188 V CA 1.895 64.212 62.300 0.027 0.000 1.048 188 V CB -0.398 31.457 31.823 0.054 0.000 0.666 188 V HN 0.280 nan 8.190 nan 0.000 0.456 189 Q N 0.112 119.985 119.800 0.122 0.000 2.084 189 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 189 Q C 2.239 178.237 176.000 -0.004 0.000 0.978 189 Q CA 1.998 57.822 55.803 0.035 0.000 0.844 189 Q CB -0.308 28.471 28.738 0.067 0.000 0.898 189 Q HN 0.620 nan 8.270 nan 0.000 0.426 190 A N 0.750 123.579 122.820 0.014 0.000 1.940 190 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 190 A C 1.994 179.574 177.584 -0.007 0.000 1.176 190 A CA 1.401 53.438 52.037 -0.001 0.000 0.631 190 A CB -0.727 18.278 19.000 0.009 0.000 0.814 190 A HN 0.514 nan 8.150 nan 0.000 0.446 191 I N -0.264 120.305 120.570 -0.001 0.000 2.151 191 I HA -0.344 3.824 4.170 -0.004 0.000 0.243 191 I C 2.977 179.105 176.117 0.019 0.000 1.080 191 I CA 1.278 62.580 61.300 0.003 0.000 1.339 191 I CB -0.362 37.626 38.000 -0.020 0.000 1.039 191 I HN 0.381 nan 8.210 nan 0.000 0.409 192 A N -0.416 122.414 122.820 0.017 0.000 1.873 192 A HA -0.202 4.116 4.320 -0.004 0.000 0.215 192 A C 2.416 179.991 177.584 -0.015 0.000 1.186 192 A CA 2.405 54.459 52.037 0.027 0.000 0.616 192 A CB -0.997 17.912 19.000 -0.151 0.000 0.823 192 A HN 0.353 nan 8.150 nan 0.000 0.442 193 T N -0.429 114.086 114.554 -0.065 0.000 2.857 193 T HA -0.083 4.265 4.350 -0.004 0.000 0.266 193 T C 1.502 176.152 174.700 -0.083 0.000 1.048 193 T CA 1.460 63.516 62.100 -0.073 0.000 1.139 193 T CB -0.391 68.438 68.868 -0.065 0.000 0.874 193 T HN 0.439 nan 8.240 nan 0.000 0.455 194 D N 0.669 121.029 120.400 -0.067 0.000 2.117 194 D HA -0.010 4.628 4.640 -0.004 0.000 0.198 194 D C 2.261 178.481 176.300 -0.133 0.000 0.982 194 D CA 1.183 55.133 54.000 -0.083 0.000 0.828 194 D CB -0.769 40.001 40.800 -0.050 0.000 0.967 194 D HN 0.478 nan 8.370 nan 0.000 0.464 195 G N 0.932 109.657 108.800 -0.126 0.000 2.440 195 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.218 195 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.218 195 G C 1.731 176.279 174.900 -0.586 0.000 1.154 195 G CA 1.382 46.332 45.100 -0.250 0.000 0.767 195 G HN 0.399 nan 8.290 nan 0.000 0.552 196 A N 0.702 123.205 122.820 -0.529 0.000 1.877 196 A HA -0.024 4.293 4.320 -0.004 0.000 0.216 196 A C 2.434 179.752 177.584 -0.444 0.000 1.186 196 A CA 1.698 53.377 52.037 -0.596 0.000 0.620 196 A CB -0.435 18.478 19.000 -0.146 0.000 0.822 196 A HN 0.354 nan 8.150 nan 0.000 0.443 197 R N -0.777 119.555 120.500 -0.280 0.000 2.091 197 R HA -0.172 4.166 4.340 -0.004 0.000 0.238 197 R C 2.323 178.475 176.300 -0.247 0.000 1.136 197 R CA 1.757 57.726 56.100 -0.218 0.000 0.959 197 R CB -0.224 29.990 30.300 -0.143 0.000 0.856 197 R HN 0.450 nan 8.270 nan 0.000 0.437 198 K N 0.657 120.900 120.400 -0.261 0.000 2.057 198 K HA -0.118 4.200 4.320 -0.004 0.000 0.207 198 K C 1.934 178.333 176.600 -0.335 0.000 1.049 198 K CA 1.593 57.728 56.287 -0.252 0.000 0.931 198 K CB -0.522 31.859 32.500 -0.199 0.000 0.714 198 K HN 0.136 nan 8.250 nan 0.000 0.440 199 C N -0.406 118.648 119.300 -0.411 0.000 2.398 199 C HA -0.103 4.355 4.460 -0.004 0.000 0.276 199 C C 2.548 177.311 174.990 -0.378 0.000 1.222 199 C CA 1.024 59.818 59.018 -0.373 0.000 1.746 199 C CB -0.785 26.543 27.740 -0.686 0.000 2.039 199 C HN 0.329 nan 8.230 nan 0.000 0.470 200 V N 0.690 120.360 119.914 -0.408 0.000 2.343 200 V HA -0.225 3.892 4.120 -0.004 0.000 0.247 200 V C 2.535 178.521 176.094 -0.180 0.000 1.051 200 V CA 2.211 64.373 62.300 -0.229 0.000 1.036 200 V CB -0.790 30.918 31.823 -0.192 0.000 0.654 200 V HN 0.621 nan 8.190 nan 0.000 0.451 201 E N -0.135 119.931 120.200 -0.223 0.000 2.031 201 E HA -0.269 4.079 4.350 -0.004 0.000 0.193 201 E C 2.304 178.743 176.600 -0.268 0.000 0.994 201 E CA 1.481 57.761 56.400 -0.199 0.000 0.800 201 E CB -0.077 29.513 29.700 -0.184 0.000 0.752 201 E HN 0.552 nan 8.360 nan 0.000 0.447 202 Q N -0.096 119.417 119.800 -0.479 0.000 2.084 202 Q HA -0.122 4.216 4.340 -0.004 0.000 0.202 202 Q C 2.102 177.682 176.000 -0.701 0.000 0.978 202 Q CA 1.324 56.673 55.803 -0.757 0.000 0.844 202 Q CB -0.381 27.412 28.738 -1.576 0.000 0.898 202 Q HN 0.364 nan 8.270 nan 0.000 0.426 203 A N 1.044 123.485 122.820 -0.632 0.000 1.933 203 A HA -0.060 4.258 4.320 -0.004 0.000 0.218 203 A C 2.288 179.904 177.584 0.054 0.000 1.175 203 A CA 1.719 53.564 52.037 -0.321 0.000 0.628 203 A CB -0.568 18.487 19.000 0.092 0.000 0.814 203 A HN 0.357 nan 8.150 nan 0.000 0.444 204 A N -0.843 121.983 122.820 0.010 0.000 2.067 204 A HA 0.144 4.461 4.320 -0.004 0.000 0.219 204 A C 2.185 179.793 177.584 0.040 0.000 1.158 204 A CA 2.172 54.242 52.037 0.054 0.000 0.661 204 A CB -0.635 18.369 19.000 0.007 0.000 0.801 204 A HN 0.671 nan 8.150 nan 0.000 0.452 205 K N -1.558 118.838 120.400 -0.007 0.000 2.400 205 K HA 0.235 4.552 4.320 -0.004 0.000 0.194 205 K C -0.089 176.434 176.600 -0.127 0.000 1.033 205 K CA 0.356 56.583 56.287 -0.099 0.000 1.021 205 K CB -0.407 31.963 32.500 -0.216 0.000 0.808 205 K HN 0.570 nan 8.250 nan 0.000 0.505 206 Y N 1.635 122.037 120.300 0.170 0.000 2.686 206 Y HA 0.283 4.831 4.550 -0.004 0.000 0.331 206 Y C -2.343 173.823 175.900 0.444 0.000 0.996 206 Y CA -3.132 55.188 58.100 0.367 0.000 1.293 206 Y CB 1.595 40.434 38.460 0.631 0.000 1.092 206 Y HN 0.064 nan 8.280 nan 0.000 0.524 207 P HA 0.267 nan 4.420 nan 0.000 0.274 207 P C 0.884 178.290 177.300 0.176 0.000 1.256 207 P CA 0.778 64.019 63.100 0.236 0.000 0.795 207 P CB 1.711 33.488 31.700 0.128 0.000 1.038 208 G N 0.055 108.910 108.800 0.092 0.000 2.990 208 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.225 208 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.225 208 G C 0.343 175.185 174.900 -0.096 0.000 1.304 208 G CA 0.539 45.644 45.100 0.008 0.000 0.816 208 G HN 0.718 nan 8.290 nan 0.000 0.528 209 T N 3.537 117.970 114.554 -0.201 0.000 2.908 209 T HA 0.398 4.746 4.350 -0.004 0.000 0.301 209 T C 0.231 174.566 174.700 -0.608 0.000 1.019 209 T CA 0.368 62.119 62.100 -0.582 0.000 1.152 209 T CB 1.019 69.184 68.868 -1.172 0.000 0.966 209 T HN 0.339 nan 8.240 nan 0.000 0.540 210 Q N 2.941 122.465 119.800 -0.461 0.000 2.402 210 Q HA 0.131 4.468 4.340 -0.004 0.000 0.238 210 Q C -0.679 175.128 176.000 -0.321 0.000 1.126 210 Q CA 0.080 55.718 55.803 -0.275 0.000 0.904 210 Q CB 0.181 28.820 28.738 -0.165 0.000 1.357 210 Q HN 0.630 nan 8.270 nan 0.000 0.491 211 W N 2.819 124.066 121.300 -0.089 0.000 2.287 211 W HA 0.313 4.971 4.660 -0.004 0.000 0.313 211 W C 0.775 177.038 176.519 -0.426 0.000 1.267 211 W CA -0.412 56.785 57.345 -0.246 0.000 1.201 211 W CB 0.940 30.335 29.460 -0.108 0.000 1.196 211 W HN 0.234 nan 8.180 nan 0.000 0.536 212 R N 1.867 122.152 120.500 -0.358 0.000 2.867 212 R HA 0.681 5.019 4.340 -0.004 0.000 0.268 212 R C -1.457 174.440 176.300 -0.671 0.000 1.014 212 R CA -1.186 54.665 56.100 -0.416 0.000 0.946 212 R CB 1.999 32.199 30.300 -0.167 0.000 1.208 212 R HN 0.318 nan 8.270 nan 0.000 0.477 213 F N -0.045 119.990 119.950 0.142 0.000 2.577 213 F HA 0.428 4.953 4.527 -0.004 0.000 0.318 213 F C -0.048 175.788 175.800 0.060 0.000 1.065 213 F CA -0.726 57.389 58.000 0.191 0.000 0.929 213 F CB 2.351 41.544 39.000 0.322 0.000 1.237 213 F HN 0.374 nan 8.300 nan 0.000 0.468 214 E N 1.550 121.900 120.200 0.250 0.000 2.292 214 E HA 0.346 4.694 4.350 -0.004 0.000 0.272 214 E C -2.219 174.328 176.600 -0.087 0.000 0.881 214 E CA -0.781 55.607 56.400 -0.020 0.000 0.754 214 E CB 2.191 31.756 29.700 -0.226 0.000 1.201 214 E HN 0.606 nan 8.360 nan 0.000 0.425 215 Y N 2.322 122.483 120.300 -0.231 0.000 2.376 215 Y HA 0.505 5.052 4.550 -0.004 0.000 0.340 215 Y C -1.464 174.432 175.900 -0.007 0.000 0.965 215 Y CA -0.630 57.277 58.100 -0.322 0.000 1.078 215 Y CB 2.003 40.277 38.460 -0.309 0.000 1.193 215 Y HN 0.382 nan 8.280 nan 0.000 0.452 216 S N 8.365 123.538 115.700 -0.878 0.000 2.498 216 S HA 0.397 4.865 4.470 -0.004 0.000 0.317 216 S C -2.930 171.093 174.600 -0.962 0.000 1.090 216 S CA -1.496 56.307 58.200 -0.661 0.000 1.089 216 S CB 1.409 64.517 63.200 -0.154 0.000 0.997 216 S HN 0.465 nan 8.310 nan 0.000 0.470 217 P HA 0.113 nan 4.420 nan 0.000 0.273 217 P C -0.126 177.187 177.300 0.022 0.000 1.428 217 P CA -0.203 62.820 63.100 -0.127 0.000 0.995 217 P CB 0.225 31.980 31.700 0.091 0.000 1.286 218 E N 2.739 122.971 120.200 0.053 0.000 2.415 218 E HA 0.017 4.365 4.350 -0.004 0.000 0.262 218 E C 0.078 176.770 176.600 0.153 0.000 1.038 218 E CA 0.336 56.792 56.400 0.094 0.000 0.921 218 E CB 0.292 30.107 29.700 0.192 0.000 0.950 218 E HN 0.356 nan 8.360 nan 0.000 0.438 219 S N 2.461 118.253 115.700 0.153 0.000 3.641 219 S HA -0.274 4.194 4.470 -0.004 0.000 0.346 219 S C 0.528 175.251 174.600 0.204 0.000 1.074 219 S CA 1.026 59.328 58.200 0.171 0.000 1.026 219 S CB -2.231 61.060 63.200 0.150 0.000 0.908 219 S HN 0.710 nan 8.310 nan 0.000 0.479 220 Y N 2.512 122.879 120.300 0.113 0.000 2.151 220 Y HA -0.295 4.254 4.550 -0.002 0.000 0.284 220 Y C 2.352 178.358 175.900 0.177 0.000 1.166 220 Y CA 2.460 60.635 58.100 0.125 0.000 1.163 220 Y CB -0.891 37.637 38.460 0.114 0.000 0.974 220 Y HN 0.607 nan 8.280 nan 0.000 0.511 221 T N -2.897 111.712 114.554 0.090 0.000 2.962 221 T HA -0.033 4.315 4.350 -0.004 0.000 0.270 221 T C 1.905 176.688 174.700 0.139 0.000 1.088 221 T CA 0.931 63.060 62.100 0.049 0.000 1.127 221 T CB -0.933 68.061 68.868 0.210 0.000 0.883 221 T HN 0.449 nan 8.240 nan 0.000 0.493 222 G N 0.761 109.623 108.800 0.104 0.000 3.233 222 G HA2 0.316 4.274 3.960 -0.004 0.000 0.227 222 G HA3 0.316 4.274 3.960 -0.004 0.000 0.227 222 G C 0.132 175.034 174.900 0.004 0.000 1.175 222 G CA -0.250 44.887 45.100 0.062 0.000 0.781 222 G HN 0.494 nan 8.290 nan 0.000 0.542 223 T N 0.958 115.501 114.554 -0.018 0.000 2.888 223 T HA 0.414 4.762 4.350 -0.004 0.000 0.284 223 T C -0.592 174.086 174.700 -0.037 0.000 1.017 223 T CA -0.560 61.554 62.100 0.024 0.000 1.022 223 T CB 2.134 71.061 68.868 0.099 0.000 1.013 223 T HN 0.161 nan 8.240 nan 0.000 0.465 224 E N 1.858 122.065 120.200 0.013 0.000 2.415 224 E HA 0.110 4.457 4.350 -0.004 0.000 0.263 224 E C 0.992 177.582 176.600 -0.017 0.000 0.995 224 E CA -0.100 56.282 56.400 -0.031 0.000 0.915 224 E CB 0.365 30.061 29.700 -0.006 0.000 0.951 224 E HN 0.475 nan 8.360 nan 0.000 0.449 225 L N 2.344 123.477 121.223 -0.149 0.000 2.046 225 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 225 L C 2.642 179.497 176.870 -0.025 0.000 1.077 225 L CA 1.851 56.597 54.840 -0.156 0.000 0.747 225 L CB -0.895 40.861 42.059 -0.506 0.000 0.896 225 L HN 0.796 nan 8.230 nan 0.000 0.432 226 E N -0.073 120.065 120.200 -0.103 0.000 2.097 226 E HA -0.339 4.009 4.350 -0.004 0.000 0.196 226 E C 1.925 178.651 176.600 0.211 0.000 1.000 226 E CA 1.951 58.439 56.400 0.147 0.000 0.804 226 E CB -1.255 28.502 29.700 0.095 0.000 0.740 226 E HN 0.694 nan 8.360 nan 0.000 0.454 227 Y N 0.254 120.580 120.300 0.043 0.000 2.220 227 Y HA 0.138 4.686 4.550 -0.003 0.000 0.291 227 Y C 2.846 178.791 175.900 0.076 0.000 1.129 227 Y CA 1.472 59.600 58.100 0.047 0.000 1.161 227 Y CB -0.210 38.261 38.460 0.017 0.000 0.997 227 Y HN 0.325 nan 8.280 nan 0.000 0.522 228 A N 0.789 123.616 122.820 0.011 0.000 1.908 228 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 228 A C 2.275 179.840 177.584 -0.031 0.000 1.181 228 A CA 1.982 54.015 52.037 -0.007 0.000 0.627 228 A CB -0.759 18.381 19.000 0.233 0.000 0.818 228 A HN 0.498 nan 8.150 nan 0.000 0.445 229 K N -0.492 119.962 120.400 0.090 0.000 2.026 229 K HA -0.221 4.097 4.320 -0.004 0.000 0.208 229 K C 2.240 178.810 176.600 -0.050 0.000 1.048 229 K CA 1.838 58.161 56.287 0.060 0.000 0.929 229 K CB -0.240 32.416 32.500 0.260 0.000 0.713 229 K HN 0.651 nan 8.250 nan 0.000 0.439 230 Q N 0.069 119.853 119.800 -0.026 0.000 2.061 230 Q HA -0.153 4.185 4.340 -0.004 0.000 0.204 230 Q C 2.146 178.050 176.000 -0.159 0.000 0.984 230 Q CA 1.846 57.614 55.803 -0.058 0.000 0.846 230 Q CB -0.027 28.722 28.738 0.019 0.000 0.902 230 Q HN 0.137 nan 8.270 nan 0.000 0.421 231 V N -0.097 119.641 119.914 -0.294 0.000 2.307 231 V HA -0.319 3.799 4.120 -0.004 0.000 0.245 231 V C 2.356 178.271 176.094 -0.299 0.000 1.045 231 V CA 1.531 63.644 62.300 -0.312 0.000 1.024 231 V CB -0.588 31.000 31.823 -0.391 0.000 0.651 231 V HN 0.538 nan 8.190 nan 0.000 0.449 232 C N 0.193 119.293 119.300 -0.333 0.000 2.398 232 C HA -0.200 4.258 4.460 -0.004 0.000 0.276 232 C C 2.579 177.293 174.990 -0.461 0.000 1.222 232 C CA 1.202 59.826 59.018 -0.657 0.000 1.746 232 C CB -1.128 25.939 27.740 -1.121 0.000 2.039 232 C HN 0.603 nan 8.230 nan 0.000 0.470 233 D N 0.676 120.916 120.400 -0.267 0.000 2.123 233 D HA -0.101 4.537 4.640 -0.004 0.000 0.196 233 D C 2.280 178.571 176.300 -0.015 0.000 0.992 233 D CA 1.814 55.770 54.000 -0.073 0.000 0.833 233 D CB -0.540 40.231 40.800 -0.049 0.000 0.954 233 D HN 0.518 nan 8.370 nan 0.000 0.455 234 A N 0.366 123.147 122.820 -0.066 0.000 1.898 234 A HA -0.121 4.197 4.320 -0.004 0.000 0.216 234 A C 2.531 180.094 177.584 -0.035 0.000 1.181 234 A CA 1.148 53.156 52.037 -0.047 0.000 0.620 234 A CB -0.737 18.221 19.000 -0.070 0.000 0.819 234 A HN 0.146 nan 8.150 nan 0.000 0.442 235 V N -0.017 119.853 119.914 -0.074 0.000 2.343 235 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 235 V C 2.809 178.984 176.094 0.134 0.000 1.051 235 V CA 2.037 64.328 62.300 -0.015 0.000 1.036 235 V CB -1.386 30.345 31.823 -0.155 0.000 0.654 235 V HN 0.621 nan 8.190 nan 0.000 0.451 236 G N -0.703 108.257 108.800 0.267 0.000 2.418 236 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 236 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 236 G C 1.459 176.434 174.900 0.126 0.000 1.158 236 G CA 0.626 45.893 45.100 0.278 0.000 0.771 236 G HN 0.473 nan 8.290 nan 0.000 0.545 237 E N 0.333 120.584 120.200 0.085 0.000 2.130 237 E HA -0.113 4.234 4.350 -0.004 0.000 0.196 237 E C 2.821 179.434 176.600 0.023 0.000 0.998 237 E CA 0.937 57.363 56.400 0.043 0.000 0.806 237 E CB -0.394 29.320 29.700 0.024 0.000 0.738 237 E HN 0.354 nan 8.360 nan 0.000 0.459 238 V N 1.214 121.134 119.914 0.011 0.000 2.323 238 V HA -0.199 3.918 4.120 -0.004 0.000 0.244 238 V C 2.404 178.481 176.094 -0.028 0.000 1.041 238 V CA 1.323 63.608 62.300 -0.024 0.000 1.025 238 V CB -0.336 31.454 31.823 -0.055 0.000 0.656 238 V HN 0.182 nan 8.190 nan 0.000 0.451 239 I N 0.244 120.812 120.570 -0.005 0.000 2.546 239 I HA 0.019 4.187 4.170 -0.004 0.000 0.255 239 I C 1.424 177.571 176.117 0.051 0.000 1.163 239 I CA 0.825 62.123 61.300 -0.004 0.000 1.457 239 I CB -0.347 37.676 38.000 0.038 0.000 1.092 239 I HN 0.361 nan 8.210 nan 0.000 0.434 240 A N 1.105 123.956 122.820 0.052 0.000 2.519 240 A HA -0.137 4.181 4.320 -0.004 0.000 0.297 240 A C -1.832 175.792 177.584 0.066 0.000 1.472 240 A CA -0.073 51.996 52.037 0.054 0.000 0.739 240 A CB -2.260 16.766 19.000 0.043 0.000 1.096 240 A HN 0.316 nan 8.150 nan 0.000 0.414 241 P HA 0.506 nan 4.420 nan 0.000 0.274 241 P C 0.300 177.624 177.300 0.039 0.000 1.246 241 P CA 0.749 63.882 63.100 0.055 0.000 0.795 241 P CB 1.010 32.719 31.700 0.016 0.000 1.006 242 T N -3.534 111.041 114.554 0.034 0.000 2.907 242 T HA 0.453 4.800 4.350 -0.004 0.000 0.290 242 T C -2.277 172.431 174.700 0.014 0.000 1.066 242 T CA -2.112 60.003 62.100 0.025 0.000 1.012 242 T CB 1.193 70.078 68.868 0.028 0.000 1.184 242 T HN 0.011 nan 8.240 nan 0.000 0.522 243 P HA 0.049 nan 4.420 nan 0.000 0.218 243 P C 1.684 178.985 177.300 0.001 0.000 1.148 243 P CA 1.876 64.978 63.100 0.003 0.000 0.822 243 P CB -0.157 31.545 31.700 0.004 0.000 0.784 244 E N -0.345 119.858 120.200 0.006 0.000 2.158 244 E HA 0.010 4.357 4.350 -0.004 0.000 0.191 244 E C 1.624 178.228 176.600 0.007 0.000 0.982 244 E CA 1.369 57.773 56.400 0.005 0.000 0.823 244 E CB -1.057 28.648 29.700 0.009 0.000 0.766 244 E HN 0.307 nan 8.360 nan 0.000 0.468 245 R N 1.511 122.021 120.500 0.016 0.000 2.651 245 R HA 0.446 4.784 4.340 -0.004 0.000 0.282 245 R C -2.766 173.547 176.300 0.022 0.000 1.565 245 R CA -1.299 54.816 56.100 0.025 0.000 1.661 245 R CB -0.373 29.959 30.300 0.052 0.000 1.189 245 R HN 0.354 nan 8.270 nan 0.000 0.621 246 P HA 0.296 nan 4.420 nan 0.000 0.274 246 P C -0.240 177.032 177.300 -0.046 0.000 1.246 246 P CA -0.461 62.622 63.100 -0.029 0.000 0.795 246 P CB 1.230 32.904 31.700 -0.043 0.000 1.006 247 I N 1.101 121.599 120.570 -0.120 0.000 2.488 247 I HA 0.315 4.482 4.170 -0.004 0.000 0.299 247 I C -0.089 175.835 176.117 -0.322 0.000 0.984 247 I CA -1.394 59.781 61.300 -0.208 0.000 1.250 247 I CB 0.767 38.553 38.000 -0.357 0.000 1.389 247 I HN 0.160 nan 8.210 nan 0.000 0.488 248 I N 6.994 127.400 120.570 -0.272 0.000 2.315 248 I HA 0.227 4.395 4.170 -0.004 0.000 0.291 248 I C -0.915 175.020 176.117 -0.303 0.000 1.006 248 I CA -0.143 61.007 61.300 -0.250 0.000 1.265 248 I CB 0.676 38.575 38.000 -0.168 0.000 1.387 248 I HN 0.351 nan 8.210 nan 0.000 0.475 249 F N 4.882 124.807 119.950 -0.043 0.000 2.385 249 F HA 0.317 4.842 4.527 -0.003 0.000 0.360 249 F C 0.360 176.076 175.800 -0.141 0.000 1.122 249 F CA -0.712 57.251 58.000 -0.061 0.000 1.090 249 F CB 1.114 40.108 39.000 -0.011 0.000 1.150 249 F HN 0.461 nan 8.300 nan 0.000 0.472 250 N N 4.765 123.456 118.700 -0.016 0.000 2.392 250 N HA 0.459 5.196 4.740 -0.004 0.000 0.283 250 N C -1.485 173.927 175.510 -0.163 0.000 1.003 250 N CA -0.447 52.532 53.050 -0.118 0.000 0.892 250 N CB 0.967 39.315 38.487 -0.232 0.000 1.193 250 N HN 0.558 nan 8.380 nan 0.000 0.487 251 L N 5.151 126.253 121.223 -0.201 0.000 2.335 251 L HA 0.496 4.833 4.340 -0.004 0.000 0.268 251 L C -2.201 174.617 176.870 -0.087 0.000 1.037 251 L CA -1.743 52.818 54.840 -0.466 0.000 0.895 251 L CB 1.258 42.704 42.059 -1.021 0.000 1.266 251 L HN 0.410 nan 8.230 nan 0.000 0.439 252 P HA 0.177 nan 4.420 nan 0.000 0.285 252 P C -0.455 177.092 177.300 0.413 0.000 1.259 252 P CA -0.486 62.774 63.100 0.267 0.000 0.794 252 P CB 1.902 33.668 31.700 0.110 0.000 0.940 253 A N 3.150 126.163 122.820 0.321 0.000 3.004 253 A HA 0.229 4.546 4.320 -0.004 0.000 0.286 253 A C 1.512 179.247 177.584 0.252 0.000 1.632 253 A CA -0.053 52.107 52.037 0.204 0.000 1.339 253 A CB -1.158 17.771 19.000 -0.118 0.000 1.136 253 A HN 0.497 nan 8.150 nan 0.000 0.577 254 T N 0.214 114.914 114.554 0.244 0.000 2.720 254 T HA -0.060 4.288 4.350 -0.004 0.000 0.268 254 T C 0.784 175.503 174.700 0.032 0.000 1.037 254 T CA 1.602 63.797 62.100 0.159 0.000 1.144 254 T CB -0.080 68.846 68.868 0.097 0.000 0.864 254 T HN 0.293 nan 8.240 nan 0.000 0.444 255 V N 1.435 121.393 119.914 0.074 0.000 2.495 255 V HA 0.298 4.415 4.120 -0.004 0.000 0.298 255 V C -0.137 175.998 176.094 0.068 0.000 1.031 255 V CA -1.239 61.091 62.300 0.050 0.000 0.871 255 V CB 1.888 33.743 31.823 0.054 0.000 0.988 255 V HN 0.286 nan 8.190 nan 0.000 0.432 256 E N 3.898 124.121 120.200 0.039 0.000 2.220 256 E HA 0.189 4.537 4.350 -0.004 0.000 0.272 256 E C 0.469 177.069 176.600 0.000 0.000 1.099 256 E CA -0.011 56.380 56.400 -0.014 0.000 0.907 256 E CB 0.714 30.385 29.700 -0.048 0.000 1.022 256 E HN 0.666 nan 8.360 nan 0.000 0.428 257 M N 2.666 122.267 119.600 0.002 0.000 2.567 257 M HA 0.094 4.572 4.480 -0.004 0.000 0.261 257 M C 0.895 177.185 176.300 -0.016 0.000 1.180 257 M CA 0.360 55.704 55.300 0.074 0.000 1.143 257 M CB 0.971 33.733 32.600 0.269 0.000 1.319 257 M HN 0.453 nan 8.290 nan 0.000 0.490 258 T N -0.601 113.832 114.554 -0.202 0.000 2.618 258 T HA 0.287 4.635 4.350 -0.004 0.000 0.293 258 T C -0.738 173.858 174.700 -0.172 0.000 1.093 258 T CA -0.503 61.456 62.100 -0.235 0.000 1.061 258 T CB 1.135 69.671 68.868 -0.553 0.000 1.498 258 T HN 0.284 nan 8.240 nan 0.000 0.494 259 T N 1.572 116.047 114.554 -0.132 0.000 2.900 259 T HA 0.325 4.673 4.350 -0.004 0.000 0.307 259 T C -1.660 172.993 174.700 -0.079 0.000 1.065 259 T CA -0.948 61.107 62.100 -0.075 0.000 1.105 259 T CB 0.639 69.492 68.868 -0.025 0.000 0.979 259 T HN 0.442 nan 8.240 nan 0.000 0.544 260 P HA -0.063 nan 4.420 nan 0.000 0.229 260 P C 1.190 178.418 177.300 -0.119 0.000 1.160 260 P CA 0.604 63.665 63.100 -0.065 0.000 0.777 260 P CB 0.002 31.661 31.700 -0.068 0.000 0.814 261 N N 0.569 119.219 118.700 -0.084 0.000 2.244 261 N HA -0.077 4.661 4.740 -0.004 0.000 0.183 261 N C 1.559 177.056 175.510 -0.022 0.000 1.016 261 N CA 1.049 54.044 53.050 -0.092 0.000 0.866 261 N CB -1.446 37.216 38.487 0.291 0.000 0.980 261 N HN 0.038 nan 8.380 nan 0.000 0.430 262 V N 0.586 120.495 119.914 -0.009 0.000 2.453 262 V HA -0.179 3.939 4.120 -0.004 0.000 0.247 262 V C 2.247 178.320 176.094 -0.034 0.000 1.048 262 V CA 1.190 63.478 62.300 -0.020 0.000 1.049 262 V CB -1.015 30.728 31.823 -0.134 0.000 0.672 262 V HN 0.182 nan 8.190 nan 0.000 0.457 263 Y N 1.742 121.934 120.300 -0.181 0.000 2.128 263 Y HA -0.257 4.290 4.550 -0.005 0.000 0.284 263 Y C 2.412 178.247 175.900 -0.109 0.000 1.154 263 Y CA 1.628 59.660 58.100 -0.112 0.000 1.149 263 Y CB -0.569 37.830 38.460 -0.101 0.000 0.976 263 Y HN 0.151 nan 8.280 nan 0.000 0.505 264 A N 0.021 122.682 122.820 -0.264 0.000 1.902 264 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 264 A C 1.978 179.350 177.584 -0.353 0.000 1.181 264 A CA 1.964 53.653 52.037 -0.580 0.000 0.623 264 A CB -0.889 17.310 19.000 -1.335 0.000 0.818 264 A HN 0.532 nan 8.150 nan 0.000 0.443 265 D N 0.085 120.447 120.400 -0.064 0.000 2.123 265 D HA -0.158 4.479 4.640 -0.004 0.000 0.196 265 D C 2.523 178.922 176.300 0.165 0.000 0.992 265 D CA 1.954 56.101 54.000 0.244 0.000 0.833 265 D CB -0.388 40.570 40.800 0.265 0.000 0.954 265 D HN 0.585 nan 8.370 nan 0.000 0.455 266 S N 0.393 116.129 115.700 0.061 0.000 2.368 266 S HA -0.137 4.331 4.470 -0.004 0.000 0.225 266 S C 2.078 176.780 174.600 0.170 0.000 1.030 266 S CA 0.634 58.904 58.200 0.117 0.000 0.999 266 S CB -0.337 62.901 63.200 0.063 0.000 0.844 266 S HN 0.087 nan 8.310 nan 0.000 0.459 267 I N 2.479 123.023 120.570 -0.044 0.000 2.179 267 I HA -0.107 4.060 4.170 -0.004 0.000 0.242 267 I C 2.794 178.944 176.117 0.055 0.000 1.088 267 I CA 1.660 62.917 61.300 -0.071 0.000 1.357 267 I CB -1.628 36.223 38.000 -0.249 0.000 1.051 267 I HN 0.526 nan 8.210 nan 0.000 0.409 268 E N -0.147 120.115 120.200 0.103 0.000 2.085 268 E HA -0.293 4.055 4.350 -0.004 0.000 0.194 268 E C 2.324 179.032 176.600 0.179 0.000 0.994 268 E CA 1.648 58.145 56.400 0.162 0.000 0.801 268 E CB -0.325 29.541 29.700 0.276 0.000 0.743 268 E HN 0.467 nan 8.360 nan 0.000 0.453 269 W N 0.421 121.764 121.300 0.071 0.000 2.355 269 W HA -0.207 4.453 4.660 0.000 0.000 0.309 269 W C 2.026 178.576 176.519 0.053 0.000 1.206 269 W CA 1.486 58.870 57.345 0.066 0.000 1.284 269 W CB -0.042 29.463 29.460 0.074 0.000 1.145 269 W HN 0.111 nan 8.180 nan 0.000 0.502 270 M N -0.388 119.421 119.600 0.348 0.000 2.117 270 M HA -0.200 4.278 4.480 -0.004 0.000 0.262 270 M C 2.326 178.618 176.300 -0.013 0.000 1.065 270 M CA 1.937 57.345 55.300 0.180 0.000 1.114 270 M CB -1.871 30.852 32.600 0.206 0.000 1.361 270 M HN 0.076 nan 8.290 nan 0.000 0.408 271 S N -0.054 115.651 115.700 0.008 0.000 2.382 271 S HA -0.091 4.377 4.470 -0.004 0.000 0.228 271 S C 1.976 176.535 174.600 -0.068 0.000 1.027 271 S CA 1.114 59.307 58.200 -0.012 0.000 0.991 271 S CB -0.029 63.178 63.200 0.012 0.000 0.823 271 S HN 0.433 nan 8.310 nan 0.000 0.469 272 R N 0.020 120.442 120.500 -0.129 0.000 2.240 272 R HA 0.178 4.516 4.340 -0.004 0.000 0.203 272 R C 1.228 177.358 176.300 -0.284 0.000 1.011 272 R CA 1.125 57.116 56.100 -0.181 0.000 1.007 272 R CB -0.118 30.067 30.300 -0.191 0.000 0.911 272 R HN 0.441 nan 8.270 nan 0.000 0.468 273 N N -0.686 117.763 118.700 -0.418 0.000 2.332 273 N HA 0.123 4.861 4.740 -0.004 0.000 0.190 273 N C -0.300 175.039 175.510 -0.286 0.000 1.117 273 N CA -0.208 52.533 53.050 -0.515 0.000 0.883 273 N CB 0.623 38.398 38.487 -1.185 0.000 1.089 273 N HN -0.081 nan 8.380 nan 0.000 0.480 274 L N 1.585 122.699 121.223 -0.182 0.000 2.514 274 L HA 0.149 4.487 4.340 -0.004 0.000 0.280 274 L C 0.652 177.503 176.870 -0.032 0.000 1.223 274 L CA -0.587 54.208 54.840 -0.075 0.000 0.864 274 L CB 0.323 42.382 42.059 0.000 0.000 1.118 274 L HN 0.115 nan 8.230 nan 0.000 0.494 275 A N 2.858 125.677 122.820 -0.001 0.000 2.406 275 A HA 0.138 4.456 4.320 -0.004 0.000 0.243 275 A C 0.934 178.559 177.584 0.067 0.000 1.082 275 A CA -0.010 52.041 52.037 0.024 0.000 0.786 275 A CB 0.043 19.061 19.000 0.029 0.000 1.029 275 A HN 0.934 nan 8.150 nan 0.000 0.495 276 N N -1.301 117.428 118.700 0.048 0.000 2.727 276 N HA -0.186 4.552 4.740 -0.004 0.000 0.249 276 N C 0.702 176.247 175.510 0.059 0.000 1.048 276 N CA 1.102 54.185 53.050 0.055 0.000 0.714 276 N CB -0.754 37.776 38.487 0.073 0.000 0.959 276 N HN 0.772 nan 8.380 nan 0.000 0.544 277 R N 1.091 121.615 120.500 0.041 0.000 2.127 277 R HA -0.025 4.312 4.340 -0.004 0.000 0.238 277 R C 1.712 178.028 176.300 0.026 0.000 1.134 277 R CA 2.158 58.282 56.100 0.039 0.000 0.975 277 R CB -0.256 30.052 30.300 0.013 0.000 0.865 277 R HN 0.583 nan 8.270 nan 0.000 0.447 278 E N -0.688 119.521 120.200 0.016 0.000 2.418 278 E HA -0.042 4.306 4.350 -0.004 0.000 0.197 278 E C 0.101 176.704 176.600 0.006 0.000 1.026 278 E CA 0.885 57.290 56.400 0.008 0.000 0.862 278 E CB 0.160 29.863 29.700 0.005 0.000 0.799 278 E HN 0.289 nan 8.360 nan 0.000 0.518 279 S N -0.068 115.638 115.700 0.010 0.000 2.575 279 S HA 0.171 4.638 4.470 -0.004 0.000 0.237 279 S C -0.304 174.274 174.600 -0.036 0.000 0.975 279 S CA -0.340 57.857 58.200 -0.004 0.000 0.960 279 S CB 1.268 64.473 63.200 0.008 0.000 0.822 279 S HN -0.049 nan 8.310 nan 0.000 0.472 280 V N 2.504 122.405 119.914 -0.023 0.000 2.448 280 V HA 0.456 4.573 4.120 -0.004 0.000 0.295 280 V C -0.456 175.616 176.094 -0.036 0.000 1.025 280 V CA -0.687 61.582 62.300 -0.051 0.000 0.859 280 V CB 1.635 33.505 31.823 0.077 0.000 0.988 280 V HN 0.315 nan 8.190 nan 0.000 0.431 281 I N 5.750 126.274 120.570 -0.076 0.000 2.297 281 I HA 0.283 4.451 4.170 -0.004 0.000 0.291 281 I C -0.397 175.700 176.117 -0.034 0.000 1.033 281 I CA -0.438 60.831 61.300 -0.051 0.000 1.253 281 I CB 1.279 39.236 38.000 -0.071 0.000 1.396 281 I HN 0.392 nan 8.210 nan 0.000 0.476 282 L N 7.058 128.284 121.223 0.005 0.000 2.265 282 L HA 0.404 4.742 4.340 -0.004 0.000 0.288 282 L C 0.076 176.941 176.870 -0.009 0.000 1.058 282 L CA 0.628 55.483 54.840 0.026 0.000 0.809 282 L CB 1.165 43.249 42.059 0.042 0.000 1.179 282 L HN 0.565 nan 8.230 nan 0.000 0.429 283 S N 5.405 121.089 115.700 -0.027 0.000 2.513 283 S HA 0.757 5.225 4.470 -0.004 0.000 0.299 283 S C -0.819 173.767 174.600 -0.023 0.000 1.087 283 S CA -0.770 57.404 58.200 -0.043 0.000 1.012 283 S CB 0.816 63.973 63.200 -0.071 0.000 1.044 283 S HN 0.573 nan 8.310 nan 0.000 0.485 284 L N 3.569 124.802 121.223 0.016 0.000 2.331 284 L HA 0.538 4.876 4.340 -0.004 0.000 0.275 284 L C -0.584 176.364 176.870 0.130 0.000 1.022 284 L CA -0.777 54.130 54.840 0.111 0.000 0.812 284 L CB 1.706 43.855 42.059 0.151 0.000 1.257 284 L HN 0.888 nan 8.230 nan 0.000 0.435 285 H N 2.399 121.500 119.070 0.051 0.000 2.538 285 H HA 0.362 4.916 4.556 -0.004 0.000 0.239 285 H C -2.756 172.533 175.328 -0.064 0.000 1.401 285 H CA -1.357 54.676 56.048 -0.025 0.000 1.499 285 H CB 1.085 30.838 29.762 -0.014 0.000 1.624 285 H HN 0.262 nan 8.280 nan 0.000 0.524 286 P HA 0.212 nan 4.420 nan 0.000 0.294 286 P C -0.456 176.652 177.300 -0.320 0.000 1.294 286 P CA -0.273 62.677 63.100 -0.250 0.000 0.827 286 P CB 1.200 32.708 31.700 -0.321 0.000 0.992 287 H N 1.679 120.677 119.070 -0.120 0.000 2.523 287 H HA 0.270 4.824 4.556 -0.004 0.000 0.345 287 H C 0.202 175.473 175.328 -0.095 0.000 1.261 287 H CA -0.219 55.777 56.048 -0.086 0.000 1.343 287 H CB 1.275 31.024 29.762 -0.022 0.000 1.650 287 H HN 0.294 nan 8.280 nan 0.000 0.591 288 N N 0.367 119.110 118.700 0.071 0.000 2.328 288 N HA -0.009 4.729 4.740 -0.004 0.000 0.247 288 N C 0.196 175.705 175.510 -0.003 0.000 1.165 288 N CA -0.094 52.954 53.050 -0.003 0.000 0.873 288 N CB 0.185 38.664 38.487 -0.013 0.000 1.125 288 N HN 0.426 nan 8.380 nan 0.000 0.513 289 D N -0.114 120.291 120.400 0.010 0.000 2.221 289 D HA -0.104 4.534 4.640 -0.004 0.000 0.204 289 D C 0.758 177.045 176.300 -0.023 0.000 0.982 289 D CA 0.930 54.928 54.000 -0.004 0.000 0.857 289 D CB 0.310 41.112 40.800 0.003 0.000 0.934 289 D HN 0.427 nan 8.370 nan 0.000 0.475 290 R N -0.512 119.968 120.500 -0.033 0.000 2.468 290 R HA 0.244 4.582 4.340 -0.004 0.000 0.280 290 R C 1.070 177.344 176.300 -0.044 0.000 0.963 290 R CA 0.239 56.315 56.100 -0.040 0.000 1.083 290 R CB 0.932 31.205 30.300 -0.045 0.000 1.200 290 R HN 0.050 nan 8.270 nan 0.000 0.541 291 G N 1.425 110.198 108.800 -0.045 0.000 2.153 291 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.252 291 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.252 291 G C 0.591 175.458 174.900 -0.055 0.000 0.994 291 G CA 0.954 46.023 45.100 -0.051 0.000 0.698 291 G HN 0.430 nan 8.290 nan 0.000 0.521 292 T N -3.780 110.736 114.554 -0.062 0.000 3.296 292 T HA 0.703 5.051 4.350 -0.004 0.000 0.285 292 T C 1.866 176.513 174.700 -0.088 0.000 1.014 292 T CA 0.935 62.996 62.100 -0.066 0.000 0.920 292 T CB 0.893 69.725 68.868 -0.060 0.000 1.143 292 T HN 1.239 nan 8.240 nan 0.000 0.522 293 A N 1.394 124.158 122.820 -0.093 0.000 1.902 293 A HA 0.072 4.390 4.320 -0.004 0.000 0.217 293 A C 2.301 179.831 177.584 -0.090 0.000 1.181 293 A CA 1.547 53.511 52.037 -0.122 0.000 0.623 293 A CB -1.015 17.913 19.000 -0.119 0.000 0.818 293 A HN 0.423 nan 8.150 nan 0.000 0.443 294 V N -0.046 119.835 119.914 -0.054 0.000 2.287 294 V HA -0.297 3.820 4.120 -0.004 0.000 0.248 294 V C 3.073 179.170 176.094 0.004 0.000 1.053 294 V CA 2.099 64.391 62.300 -0.013 0.000 1.027 294 V CB -1.302 30.521 31.823 -0.000 0.000 0.646 294 V HN 0.631 nan 8.190 nan 0.000 0.447 295 A N -0.095 122.718 122.820 -0.012 0.000 1.908 295 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 295 A C 2.441 180.015 177.584 -0.017 0.000 1.181 295 A CA 2.221 54.256 52.037 -0.004 0.000 0.627 295 A CB -0.851 18.142 19.000 -0.012 0.000 0.818 295 A HN 0.596 nan 8.150 nan 0.000 0.445 296 A N -0.152 122.637 122.820 -0.053 0.000 1.908 296 A HA 0.114 4.432 4.320 -0.004 0.000 0.218 296 A C 2.520 180.155 177.584 0.086 0.000 1.181 296 A CA 2.286 54.299 52.037 -0.040 0.000 0.627 296 A CB -1.048 17.759 19.000 -0.322 0.000 0.818 296 A HN 1.086 nan 8.150 nan 0.000 0.445 297 A N -0.350 122.495 122.820 0.040 0.000 1.877 297 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 297 A C 1.952 179.618 177.584 0.136 0.000 1.186 297 A CA 1.665 53.762 52.037 0.100 0.000 0.620 297 A CB -0.515 18.521 19.000 0.059 0.000 0.822 297 A HN 0.637 nan 8.150 nan 0.000 0.443 298 E N -0.251 120.019 120.200 0.116 0.000 2.072 298 E HA -0.079 4.269 4.350 -0.004 0.000 0.190 298 E C 1.978 178.652 176.600 0.123 0.000 0.982 298 E CA 0.981 57.476 56.400 0.158 0.000 0.803 298 E CB -0.227 29.552 29.700 0.132 0.000 0.755 298 E HN 0.600 nan 8.360 nan 0.000 0.453 299 L N 0.215 121.452 121.223 0.024 0.000 2.109 299 L HA -0.046 4.292 4.340 -0.004 0.000 0.207 299 L C 2.585 179.351 176.870 -0.174 0.000 1.086 299 L CA 1.023 55.787 54.840 -0.126 0.000 0.760 299 L CB -0.674 41.158 42.059 -0.378 0.000 0.910 299 L HN 0.239 nan 8.230 nan 0.000 0.437 300 G N -0.277 108.488 108.800 -0.058 0.000 2.440 300 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.218 300 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.218 300 G C 1.599 176.553 174.900 0.090 0.000 1.154 300 G CA 0.606 45.692 45.100 -0.023 0.000 0.767 300 G HN 0.349 nan 8.290 nan 0.000 0.552 301 F N 1.862 121.795 119.950 -0.028 0.000 2.146 301 F HA 0.052 4.576 4.527 -0.004 0.000 0.298 301 F C 2.871 178.670 175.800 -0.001 0.000 1.096 301 F CA 0.993 58.977 58.000 -0.027 0.000 1.275 301 F CB 0.142 39.121 39.000 -0.034 0.000 1.008 301 F HN 0.249 nan 8.300 nan 0.000 0.480 302 A N 0.239 123.037 122.820 -0.036 0.000 2.070 302 A HA -0.089 4.228 4.320 -0.004 0.000 0.220 302 A C 2.079 179.693 177.584 0.051 0.000 1.159 302 A CA 1.385 53.389 52.037 -0.055 0.000 0.656 302 A CB -1.163 17.900 19.000 0.106 0.000 0.800 302 A HN 0.463 nan 8.150 nan 0.000 0.453 303 A N -2.087 120.772 122.820 0.065 0.000 2.238 303 A HA 0.419 4.737 4.320 -0.004 0.000 0.208 303 A C 1.641 179.261 177.584 0.060 0.000 1.177 303 A CA 1.290 53.393 52.037 0.111 0.000 0.804 303 A CB -0.580 18.411 19.000 -0.015 0.000 0.823 303 A HN 1.728 nan 8.150 nan 0.000 0.482 304 G N -2.535 106.275 108.800 0.017 0.000 2.227 304 G HA2 0.216 4.174 3.960 -0.004 0.000 0.168 304 G HA3 0.216 4.174 3.960 -0.004 0.000 0.168 304 G C 0.426 175.362 174.900 0.059 0.000 1.006 304 G CA 0.037 45.146 45.100 0.015 0.000 0.684 304 G HN 1.352 nan 8.290 nan 0.000 0.489 305 A N 0.164 123.054 122.820 0.117 0.000 2.386 305 A HA 0.561 4.879 4.320 -0.004 0.000 0.246 305 A C 0.987 178.717 177.584 0.243 0.000 1.089 305 A CA 0.970 53.093 52.037 0.143 0.000 0.790 305 A CB 0.332 19.409 19.000 0.129 0.000 1.042 305 A HN 0.174 nan 8.150 nan 0.000 0.497 306 D N -0.843 119.624 120.400 0.110 0.000 2.454 306 D HA 0.146 4.784 4.640 -0.004 0.000 0.214 306 D C 0.556 176.785 176.300 -0.117 0.000 1.088 306 D CA 0.489 54.532 54.000 0.073 0.000 0.855 306 D CB 0.532 41.344 40.800 0.019 0.000 1.025 306 D HN 0.558 nan 8.370 nan 0.000 0.502 307 R N 0.478 120.877 120.500 -0.168 0.000 2.643 307 R HA 0.555 4.892 4.340 -0.004 0.000 0.269 307 R C -1.943 174.234 176.300 -0.205 0.000 1.037 307 R CA -0.468 55.493 56.100 -0.232 0.000 0.894 307 R CB 1.750 31.972 30.300 -0.130 0.000 1.238 307 R HN -0.190 nan 8.270 nan 0.000 0.459 308 I N 2.451 122.905 120.570 -0.195 0.000 2.499 308 I HA 0.297 4.465 4.170 -0.004 0.000 0.288 308 I C -0.584 175.557 176.117 0.040 0.000 1.048 308 I CA -0.732 60.528 61.300 -0.066 0.000 1.062 308 I CB 2.335 40.299 38.000 -0.061 0.000 1.238 308 I HN 0.525 nan 8.210 nan 0.000 0.426 309 E N 4.145 124.353 120.200 0.012 0.000 2.216 309 E HA 0.694 5.042 4.350 -0.004 0.000 0.279 309 E C -0.074 176.447 176.600 -0.131 0.000 0.997 309 E CA -0.460 55.934 56.400 -0.010 0.000 0.817 309 E CB 2.321 32.074 29.700 0.088 0.000 1.096 309 E HN 0.823 nan 8.360 nan 0.000 0.393 310 G N 0.963 109.680 108.800 -0.139 0.000 2.619 310 G HA2 0.455 4.412 3.960 -0.004 0.000 0.305 310 G HA3 0.455 4.412 3.960 -0.004 0.000 0.305 310 G C -1.285 173.492 174.900 -0.206 0.000 1.330 310 G CA -0.446 44.529 45.100 -0.207 0.000 0.789 310 G HN 0.601 nan 8.290 nan 0.000 0.487 311 C N -0.550 118.636 119.300 -0.191 0.000 2.779 311 C HA 0.689 5.147 4.460 -0.004 0.000 0.314 311 C C 0.342 175.227 174.990 -0.175 0.000 1.231 311 C CA -0.685 58.229 59.018 -0.173 0.000 1.652 311 C CB 0.995 28.674 27.740 -0.102 0.000 2.198 311 C HN 0.701 nan 8.230 nan 0.000 0.483 312 L N 1.992 123.106 121.223 -0.182 0.000 2.462 312 L HA 0.182 4.520 4.340 -0.004 0.000 0.272 312 L C 0.194 177.015 176.870 -0.082 0.000 1.166 312 L CA 0.464 55.176 54.840 -0.213 0.000 0.880 312 L CB -0.333 41.646 42.059 -0.134 0.000 1.142 312 L HN 0.826 nan 8.230 nan 0.000 0.473 313 F N 1.729 121.632 119.950 -0.078 0.000 3.084 313 F HA -0.255 4.270 4.527 -0.004 0.000 0.286 313 F C 1.529 177.341 175.800 0.020 0.000 0.855 313 F CA 0.707 58.607 58.000 -0.165 0.000 1.091 313 F CB -1.845 36.960 39.000 -0.325 0.000 1.177 313 F HN 0.880 nan 8.300 nan 0.000 0.542 314 G N 0.382 109.260 108.800 0.129 0.000 2.249 314 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.273 314 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.273 314 G C 0.098 175.044 174.900 0.076 0.000 1.036 314 G CA 0.359 45.518 45.100 0.098 0.000 0.824 314 G HN 0.669 nan 8.290 nan 0.000 0.504 315 N N 0.477 119.210 118.700 0.057 0.000 2.371 315 N HA 0.586 5.324 4.740 -0.004 0.000 0.243 315 N C 0.782 176.309 175.510 0.028 0.000 1.287 315 N CA 1.797 54.873 53.050 0.043 0.000 0.911 315 N CB 0.759 39.266 38.487 0.033 0.000 1.142 315 N HN 1.570 nan 8.380 nan 0.000 0.451 316 G N 0.390 109.224 108.800 0.057 0.000 2.351 316 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.353 316 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.353 316 G C -1.588 173.393 174.900 0.136 0.000 1.358 316 G CA -0.865 44.298 45.100 0.106 0.000 0.995 316 G HN 0.528 nan 8.290 nan 0.000 0.611 317 E N 1.011 121.315 120.200 0.174 0.000 2.608 317 E HA 0.131 4.479 4.350 -0.004 0.000 0.259 317 E C 1.385 178.017 176.600 0.052 0.000 0.951 317 E CA 0.960 57.401 56.400 0.069 0.000 0.945 317 E CB 0.491 30.174 29.700 -0.028 0.000 0.916 317 E HN 0.723 nan 8.360 nan 0.000 0.477 318 R N 0.288 120.804 120.500 0.026 0.000 3.956 318 R HA -0.306 4.031 4.340 -0.004 0.000 0.281 318 R C 1.720 178.041 176.300 0.035 0.000 0.339 318 R CA 2.356 58.467 56.100 0.018 0.000 1.009 318 R CB -1.948 28.348 30.300 -0.006 0.000 0.951 318 R HN 0.710 nan 8.270 nan 0.000 0.579 319 T N -0.229 114.352 114.554 0.045 0.000 3.113 319 T HA 0.381 4.729 4.350 -0.004 0.000 0.256 319 T C 0.931 175.672 174.700 0.068 0.000 1.131 319 T CA 0.890 63.015 62.100 0.041 0.000 1.074 319 T CB 0.607 69.490 68.868 0.024 0.000 0.944 319 T HN 1.233 nan 8.240 nan 0.000 0.516 320 G N 0.897 109.773 108.800 0.127 0.000 2.612 320 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.686 320 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.686 320 G C -1.117 173.822 174.900 0.066 0.000 1.274 320 G CA -0.906 44.261 45.100 0.112 0.000 0.849 320 G HN 0.516 nan 8.290 nan 0.000 0.595 321 N N -1.494 117.134 118.700 -0.121 0.000 2.445 321 N HA 0.456 5.193 4.740 -0.004 0.000 0.264 321 N C 0.632 175.994 175.510 -0.248 0.000 1.227 321 N CA 0.030 52.827 53.050 -0.422 0.000 0.963 321 N CB 1.572 39.797 38.487 -0.436 0.000 1.188 321 N HN 0.844 nan 8.380 nan 0.000 0.491 322 V N 1.066 120.808 119.914 -0.286 0.000 2.644 322 V HA -0.121 3.996 4.120 -0.004 0.000 0.305 322 V C 0.155 176.184 176.094 -0.109 0.000 1.053 322 V CA -0.270 61.934 62.300 -0.160 0.000 1.186 322 V CB -0.052 31.686 31.823 -0.141 0.000 0.895 322 V HN 0.817 nan 8.190 nan 0.000 0.490 323 C N 7.792 127.063 119.300 -0.049 0.000 2.619 323 C HA 0.210 4.667 4.460 -0.004 0.000 0.389 323 C C 1.652 176.579 174.990 -0.106 0.000 1.314 323 C CA -0.413 58.586 59.018 -0.033 0.000 1.678 323 C CB -1.729 26.073 27.740 0.104 0.000 2.398 323 C HN 0.982 nan 8.230 nan 0.000 0.582 324 L N 5.298 126.410 121.223 -0.184 0.000 2.141 324 L HA -0.089 4.249 4.340 -0.004 0.000 0.209 324 L C 2.341 179.014 176.870 -0.328 0.000 1.094 324 L CA 1.003 55.682 54.840 -0.268 0.000 0.763 324 L CB -0.447 41.421 42.059 -0.318 0.000 0.908 324 L HN 0.698 nan 8.230 nan 0.000 0.437 325 V N -0.601 119.090 119.914 -0.372 0.000 2.270 325 V HA -0.257 3.861 4.120 -0.004 0.000 0.245 325 V C 2.551 178.311 176.094 -0.556 0.000 1.043 325 V CA 2.335 64.287 62.300 -0.578 0.000 1.014 325 V CB -0.749 30.581 31.823 -0.822 0.000 0.645 325 V HN 0.448 nan 8.190 nan 0.000 0.447 326 T N 0.651 115.091 114.554 -0.191 0.000 2.684 326 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 326 T C 1.909 176.572 174.700 -0.063 0.000 1.036 326 T CA 1.687 63.805 62.100 0.031 0.000 1.148 326 T CB -0.347 68.590 68.868 0.115 0.000 0.863 326 T HN 0.270 nan 8.240 nan 0.000 0.436 327 L N 0.545 121.723 121.223 -0.075 0.000 2.017 327 L HA -0.018 4.320 4.340 -0.004 0.000 0.208 327 L C 3.043 179.929 176.870 0.027 0.000 1.073 327 L CA 1.451 56.322 54.840 0.051 0.000 0.745 327 L CB -0.982 41.188 42.059 0.185 0.000 0.894 327 L HN 0.371 nan 8.230 nan 0.000 0.432 328 G N -0.155 108.491 108.800 -0.256 0.000 2.402 328 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.216 328 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.216 328 G C 1.607 176.326 174.900 -0.300 0.000 1.162 328 G CA 0.436 45.418 45.100 -0.196 0.000 0.777 328 G HN 0.228 nan 8.290 nan 0.000 0.539 329 L N 0.375 121.139 121.223 -0.766 0.000 2.313 329 L HA 0.041 4.378 4.340 -0.004 0.000 0.214 329 L C 2.468 179.132 176.870 -0.343 0.000 1.119 329 L CA 0.198 54.571 54.840 -0.778 0.000 0.809 329 L CB -0.254 40.770 42.059 -1.726 0.000 0.933 329 L HN 0.086 nan 8.230 nan 0.000 0.449 330 N N 0.173 118.791 118.700 -0.137 0.000 2.223 330 N HA -0.135 4.603 4.740 -0.004 0.000 0.185 330 N C 1.853 177.433 175.510 0.117 0.000 1.016 330 N CA 1.166 54.287 53.050 0.118 0.000 0.863 330 N CB -0.166 38.412 38.487 0.152 0.000 0.983 330 N HN 0.294 nan 8.380 nan 0.000 0.429 331 L N -0.812 120.489 121.223 0.130 0.000 2.023 331 L HA -0.082 4.256 4.340 -0.004 0.000 0.205 331 L C 2.124 179.080 176.870 0.143 0.000 1.073 331 L CA 0.830 55.769 54.840 0.165 0.000 0.745 331 L CB -0.607 41.597 42.059 0.242 0.000 0.900 331 L HN 0.042 nan 8.230 nan 0.000 0.435 332 F N 1.727 121.683 119.950 0.010 0.000 2.087 332 F HA -0.314 4.210 4.527 -0.004 0.000 0.299 332 F C 2.674 178.478 175.800 0.007 0.000 1.100 332 F CA 1.857 59.855 58.000 -0.003 0.000 1.226 332 F CB -0.480 38.485 39.000 -0.060 0.000 0.983 332 F HN 0.135 nan 8.300 nan 0.000 0.479 333 S N -0.583 115.011 115.700 -0.177 0.000 2.561 333 S HA 0.055 4.522 4.470 -0.004 0.000 0.225 333 S C 1.510 176.032 174.600 -0.130 0.000 0.977 333 S CA 0.128 58.183 58.200 -0.242 0.000 0.926 333 S CB -0.344 62.899 63.200 0.071 0.000 0.769 333 S HN 0.417 nan 8.310 nan 0.000 0.533 334 R N 0.536 120.993 120.500 -0.071 0.000 2.577 334 R HA 0.309 4.646 4.340 -0.004 0.000 0.344 334 R C 1.029 177.307 176.300 -0.037 0.000 1.037 334 R CA 0.442 56.525 56.100 -0.028 0.000 1.102 334 R CB 0.263 30.579 30.300 0.026 0.000 1.313 334 R HN 0.552 nan 8.270 nan 0.000 0.561 335 G N 0.926 109.670 108.800 -0.095 0.000 2.137 335 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.237 335 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.237 335 G C -0.125 174.779 174.900 0.007 0.000 1.002 335 G CA 0.107 45.168 45.100 -0.065 0.000 0.702 335 G HN 0.124 nan 8.290 nan 0.000 0.515 336 V N 0.663 120.606 119.914 0.049 0.000 2.448 336 V HA 0.483 4.601 4.120 -0.004 0.000 0.295 336 V C 0.022 176.210 176.094 0.155 0.000 1.025 336 V CA -0.931 61.426 62.300 0.096 0.000 0.859 336 V CB 1.881 33.770 31.823 0.111 0.000 0.988 336 V HN 0.346 nan 8.190 nan 0.000 0.431 337 D N 7.536 128.024 120.400 0.147 0.000 2.382 337 D HA 0.147 4.785 4.640 -0.004 0.000 0.259 337 D C -1.156 175.264 176.300 0.201 0.000 1.224 337 D CA -1.648 52.456 54.000 0.173 0.000 0.894 337 D CB 1.702 42.571 40.800 0.114 0.000 1.127 337 D HN 0.290 nan 8.370 nan 0.000 0.487 338 P HA -0.086 nan 4.420 nan 0.000 0.237 338 P C -0.186 177.309 177.300 0.325 0.000 1.178 338 P CA 0.488 63.811 63.100 0.371 0.000 0.766 338 P CB 0.185 32.136 31.700 0.419 0.000 0.876 339 Q N -1.446 118.435 119.800 0.134 0.000 2.481 339 Q HA -0.134 4.204 4.340 -0.004 0.000 0.258 339 Q C -0.230 175.697 176.000 -0.122 0.000 0.961 339 Q CA 0.496 56.317 55.803 0.031 0.000 1.121 339 Q CB -1.307 27.473 28.738 0.069 0.000 1.503 339 Q HN 0.358 nan 8.270 nan 0.000 0.544 340 I N 0.294 120.711 120.570 -0.254 0.000 2.647 340 I HA 0.262 4.430 4.170 -0.004 0.000 0.295 340 I C -0.166 175.511 176.117 -0.732 0.000 1.078 340 I CA -0.785 60.118 61.300 -0.660 0.000 1.048 340 I CB 1.952 39.319 38.000 -1.055 0.000 1.239 340 I HN -0.091 nan 8.210 nan 0.000 0.421 341 D N 4.585 124.553 120.400 -0.720 0.000 2.316 341 D HA 0.334 4.972 4.640 -0.004 0.000 0.245 341 D C -0.272 175.621 176.300 -0.679 0.000 1.171 341 D CA 0.191 53.867 54.000 -0.539 0.000 0.856 341 D CB 0.379 40.975 40.800 -0.341 0.000 1.090 341 D HN 0.287 nan 8.370 nan 0.000 0.476 342 F N 1.393 121.169 119.950 -0.289 0.000 2.698 342 F HA 0.081 4.606 4.527 -0.004 0.000 0.304 342 F C 2.173 177.821 175.800 -0.254 0.000 1.108 342 F CA -0.361 57.475 58.000 -0.274 0.000 1.263 342 F CB 0.316 39.107 39.000 -0.348 0.000 1.013 342 F HN 0.351 nan 8.300 nan 0.000 0.532 343 S N -0.669 114.955 115.700 -0.126 0.000 2.500 343 S HA -0.125 4.343 4.470 -0.004 0.000 0.239 343 S C 0.882 175.439 174.600 -0.071 0.000 0.989 343 S CA 0.861 58.985 58.200 -0.127 0.000 0.951 343 S CB -0.243 62.878 63.200 -0.132 0.000 0.759 343 S HN 0.323 nan 8.310 nan 0.000 0.523 344 N N 0.317 118.993 118.700 -0.039 0.000 2.752 344 N HA 0.321 5.059 4.740 -0.004 0.000 0.260 344 N C 0.071 175.607 175.510 0.044 0.000 1.562 344 N CA -0.348 52.698 53.050 -0.007 0.000 0.788 344 N CB 0.388 38.863 38.487 -0.020 0.000 1.192 344 N HN 0.350 nan 8.380 nan 0.000 0.503 345 I N 1.012 121.632 120.570 0.084 0.000 2.493 345 I HA -0.194 3.973 4.170 -0.004 0.000 0.254 345 I C 1.770 177.989 176.117 0.169 0.000 1.160 345 I CA 1.960 63.364 61.300 0.172 0.000 1.445 345 I CB 0.059 38.190 38.000 0.218 0.000 1.086 345 I HN 0.463 nan 8.210 nan 0.000 0.433 346 D N 0.065 120.526 120.400 0.102 0.000 2.117 346 D HA -0.302 4.335 4.640 -0.004 0.000 0.197 346 D C 2.028 178.359 176.300 0.053 0.000 0.987 346 D CA 1.473 55.512 54.000 0.066 0.000 0.829 346 D CB -0.519 40.305 40.800 0.039 0.000 0.961 346 D HN 0.643 nan 8.370 nan 0.000 0.460 347 E N -0.368 119.860 120.200 0.046 0.000 2.051 347 E HA -0.115 4.232 4.350 -0.004 0.000 0.192 347 E C 2.292 178.930 176.600 0.064 0.000 0.991 347 E CA 0.870 57.290 56.400 0.035 0.000 0.799 347 E CB -0.167 29.541 29.700 0.013 0.000 0.748 347 E HN 0.652 nan 8.360 nan 0.000 0.449 348 I N 0.744 121.376 120.570 0.104 0.000 2.163 348 I HA -0.318 3.849 4.170 -0.004 0.000 0.243 348 I C 2.931 179.188 176.117 0.233 0.000 1.085 348 I CA 1.529 62.928 61.300 0.165 0.000 1.347 348 I CB -0.389 37.735 38.000 0.207 0.000 1.044 348 I HN 0.137 nan 8.210 nan 0.000 0.408 349 R N 1.143 121.774 120.500 0.218 0.000 2.073 349 R HA -0.210 4.128 4.340 -0.004 0.000 0.234 349 R C 2.763 179.048 176.300 -0.024 0.000 1.134 349 R CA 1.984 58.083 56.100 -0.001 0.000 0.952 349 R CB -0.314 29.872 30.300 -0.191 0.000 0.850 349 R HN 0.258 nan 8.270 nan 0.000 0.433 350 R N 0.202 120.707 120.500 0.009 0.000 2.103 350 R HA -0.119 4.218 4.340 -0.004 0.000 0.242 350 R C 2.295 178.634 176.300 0.066 0.000 1.142 350 R CA 2.307 58.417 56.100 0.017 0.000 0.960 350 R CB -1.983 28.320 30.300 0.006 0.000 0.858 350 R HN 0.480 nan 8.270 nan 0.000 0.439 351 T N 0.145 114.749 114.554 0.084 0.000 2.777 351 T HA -0.067 4.281 4.350 -0.004 0.000 0.266 351 T C 2.174 176.964 174.700 0.150 0.000 1.040 351 T CA 1.401 63.580 62.100 0.132 0.000 1.141 351 T CB -0.214 68.715 68.868 0.102 0.000 0.868 351 T HN 0.216 nan 8.240 nan 0.000 0.444 352 V N 1.615 121.602 119.914 0.120 0.000 2.343 352 V HA -0.189 3.929 4.120 -0.004 0.000 0.247 352 V C 2.485 178.609 176.094 0.050 0.000 1.051 352 V CA 1.711 64.073 62.300 0.103 0.000 1.036 352 V CB -0.576 31.365 31.823 0.196 0.000 0.654 352 V HN 0.548 nan 8.190 nan 0.000 0.451 353 E N -0.999 119.216 120.200 0.024 0.000 2.077 353 E HA -0.254 4.094 4.350 -0.004 0.000 0.193 353 E C 2.129 178.759 176.600 0.049 0.000 0.989 353 E CA 1.659 58.062 56.400 0.004 0.000 0.800 353 E CB -0.278 29.407 29.700 -0.025 0.000 0.746 353 E HN 0.736 nan 8.360 nan 0.000 0.452 354 Y N 1.006 121.295 120.300 -0.018 0.000 2.128 354 Y HA -0.306 4.241 4.550 -0.004 0.000 0.284 354 Y C 2.213 178.109 175.900 -0.006 0.000 1.154 354 Y CA 1.338 59.432 58.100 -0.009 0.000 1.149 354 Y CB -0.565 37.893 38.460 -0.003 0.000 0.976 354 Y HN 0.064 nan 8.280 nan 0.000 0.505 355 C N 0.622 119.844 119.300 -0.130 0.000 2.466 355 C HA -0.114 4.344 4.460 -0.004 0.000 0.278 355 C C 2.336 177.217 174.990 -0.183 0.000 1.288 355 C CA 1.307 60.190 59.018 -0.226 0.000 1.722 355 C CB -1.180 26.530 27.740 -0.051 0.000 2.017 355 C HN 0.608 nan 8.230 nan 0.000 0.488 356 N N 0.067 118.710 118.700 -0.096 0.000 2.415 356 N HA -0.030 4.708 4.740 -0.004 0.000 0.176 356 N C 0.537 176.003 175.510 -0.073 0.000 1.042 356 N CA 0.483 53.491 53.050 -0.069 0.000 0.902 356 N CB -0.310 38.161 38.487 -0.026 0.000 0.986 356 N HN 0.434 nan 8.380 nan 0.000 0.447 357 Q N -0.356 119.393 119.800 -0.084 0.000 2.481 357 Q HA -0.183 4.155 4.340 -0.004 0.000 0.272 357 Q C -0.836 175.144 176.000 -0.033 0.000 1.157 357 Q CA 0.769 56.537 55.803 -0.059 0.000 0.935 357 Q CB -1.979 26.715 28.738 -0.073 0.000 1.338 357 Q HN 0.435 nan 8.270 nan 0.000 0.494 358 L N 0.690 121.896 121.223 -0.028 0.000 2.408 358 L HA 0.547 4.885 4.340 -0.004 0.000 0.268 358 L C -2.050 174.802 176.870 -0.031 0.000 0.986 358 L CA -1.950 52.879 54.840 -0.018 0.000 0.820 358 L CB 2.231 44.287 42.059 -0.006 0.000 1.303 358 L HN -0.160 nan 8.230 nan 0.000 0.411 359 P HA 0.148 nan 4.420 nan 0.000 0.277 359 P C -0.612 176.636 177.300 -0.088 0.000 1.240 359 P CA -0.345 62.719 63.100 -0.060 0.000 0.798 359 P CB 1.401 33.079 31.700 -0.036 0.000 0.979 360 V N 3.819 123.612 119.914 -0.202 0.000 2.508 360 V HA 0.017 4.134 4.120 -0.004 0.000 0.281 360 V C 1.231 177.267 176.094 -0.096 0.000 1.041 360 V CA -0.242 61.886 62.300 -0.287 0.000 1.016 360 V CB -0.565 30.828 31.823 -0.716 0.000 0.984 360 V HN 0.631 nan 8.190 nan 0.000 0.478 361 H N 3.555 122.606 119.070 -0.031 0.000 2.948 361 H HA -0.002 4.552 4.556 -0.003 0.000 0.351 361 H C 0.999 176.332 175.328 0.009 0.000 1.079 361 H CA 0.093 56.149 56.048 0.014 0.000 1.407 361 H CB 0.993 30.792 29.762 0.062 0.000 1.373 361 H HN 0.755 nan 8.280 nan 0.000 0.605 362 E N 2.837 122.660 120.200 -0.627 0.000 2.219 362 E HA -0.160 4.188 4.350 -0.004 0.000 0.198 362 E C 1.415 177.929 176.600 -0.142 0.000 0.998 362 E CA 1.243 57.436 56.400 -0.346 0.000 0.818 362 E CB 0.140 29.610 29.700 -0.384 0.000 0.741 362 E HN 0.525 nan 8.360 nan 0.000 0.477 363 R N -0.601 119.910 120.500 0.018 0.000 2.432 363 R HA 0.133 4.470 4.340 -0.004 0.000 0.260 363 R C -0.158 176.212 176.300 0.116 0.000 0.935 363 R CA -0.211 55.952 56.100 0.106 0.000 1.080 363 R CB 0.106 30.509 30.300 0.172 0.000 1.155 363 R HN 0.243 nan 8.270 nan 0.000 0.531 364 H N 2.389 121.511 119.070 0.086 0.000 2.964 364 H HA 0.055 4.608 4.556 -0.004 0.000 0.328 364 H C -2.184 173.168 175.328 0.041 0.000 1.030 364 H CA -1.071 55.034 56.048 0.096 0.000 1.445 364 H CB 0.700 30.548 29.762 0.143 0.000 1.449 364 H HN -0.170 nan 8.280 nan 0.000 0.581 365 P HA -0.146 nan 4.420 nan 0.000 0.263 365 P C -0.466 176.934 177.300 0.167 0.000 1.175 365 P CA 0.884 63.933 63.100 -0.085 0.000 0.761 365 P CB 0.132 31.760 31.700 -0.120 0.000 0.794 366 Y N 0.997 121.330 120.300 0.054 0.000 3.035 366 Y HA -0.313 4.234 4.550 -0.004 0.000 0.474 366 Y C 1.942 177.953 175.900 0.185 0.000 1.222 366 Y CA 2.177 60.350 58.100 0.121 0.000 2.575 366 Y CB -2.351 36.174 38.460 0.108 0.000 0.874 366 Y HN 0.527 nan 8.280 nan 0.000 0.516 367 G N -0.210 108.830 108.800 0.401 0.000 2.939 367 G HA2 0.425 4.383 3.960 -0.004 0.000 0.216 367 G HA3 0.425 4.383 3.960 -0.004 0.000 0.216 367 G C 0.910 175.852 174.900 0.070 0.000 1.125 367 G CA 0.368 45.658 45.100 0.316 0.000 0.766 367 G HN 0.704 nan 8.290 nan 0.000 0.541 368 G N 0.136 108.966 108.800 0.050 0.000 2.527 368 G HA2 0.319 4.277 3.960 -0.004 0.000 0.248 368 G HA3 0.319 4.277 3.960 -0.004 0.000 0.248 368 G C 0.382 175.245 174.900 -0.061 0.000 1.231 368 G CA -0.184 44.902 45.100 -0.023 0.000 0.838 368 G HN -0.039 nan 8.290 nan 0.000 0.570 369 D N 0.392 120.749 120.400 -0.073 0.000 2.172 369 D HA -0.128 4.510 4.640 -0.004 0.000 0.196 369 D C 2.258 178.529 176.300 -0.048 0.000 0.999 369 D CA 1.124 55.093 54.000 -0.051 0.000 0.856 369 D CB 0.121 40.883 40.800 -0.064 0.000 0.934 369 D HN 0.289 nan 8.370 nan 0.000 0.453 370 L N 0.193 121.373 121.223 -0.073 0.000 2.640 370 L HA 0.078 4.416 4.340 -0.004 0.000 0.230 370 L C 1.943 178.738 176.870 -0.124 0.000 1.123 370 L CA -0.075 54.724 54.840 -0.068 0.000 0.900 370 L CB 0.500 42.550 42.059 -0.015 0.000 1.146 370 L HN -0.049 nan 8.230 nan 0.000 0.484 371 V N -3.905 115.870 119.914 -0.232 0.000 3.041 371 V HA -0.145 3.972 4.120 -0.004 0.000 0.260 371 V C 1.135 176.936 176.094 -0.487 0.000 1.105 371 V CA 1.029 63.090 62.300 -0.399 0.000 1.125 371 V CB -0.955 30.548 31.823 -0.534 0.000 0.730 371 V HN 0.390 nan 8.190 nan 0.000 0.479 372 Y N 0.434 120.758 120.300 0.040 0.000 2.720 372 Y HA 0.501 5.049 4.550 -0.004 0.000 0.277 372 Y C 0.780 176.741 175.900 0.100 0.000 1.144 372 Y CA -0.451 57.711 58.100 0.103 0.000 1.221 372 Y CB 0.315 38.849 38.460 0.123 0.000 1.163 372 Y HN 0.081 nan 8.280 nan 0.000 0.537 373 T N 1.460 116.038 114.554 0.041 0.000 2.859 373 T HA 0.739 5.087 4.350 -0.004 0.000 0.281 373 T C -0.266 174.332 174.700 -0.169 0.000 1.005 373 T CA -0.647 61.353 62.100 -0.165 0.000 1.025 373 T CB 1.503 70.121 68.868 -0.417 0.000 0.977 373 T HN 0.255 nan 8.240 nan 0.000 0.458 374 A N 2.090 124.810 122.820 -0.167 0.000 2.319 374 A HA 0.708 5.026 4.320 -0.004 0.000 0.310 374 A C -0.056 177.399 177.584 -0.215 0.000 1.152 374 A CA -0.707 51.291 52.037 -0.065 0.000 0.783 374 A CB 0.382 19.511 19.000 0.215 0.000 1.184 374 A HN 0.911 nan 8.150 nan 0.000 0.474 375 F N 1.587 121.538 119.950 0.002 0.000 2.714 375 F HA 0.101 4.626 4.527 -0.004 0.000 0.294 375 F C 1.742 177.496 175.800 -0.076 0.000 1.120 375 F CA 0.633 58.610 58.000 -0.038 0.000 1.398 375 F CB 0.634 39.604 39.000 -0.050 0.000 1.120 375 F HN 0.538 nan 8.300 nan 0.000 0.589 376 S N 0.587 116.296 115.700 0.016 0.000 2.505 376 S HA 0.270 4.737 4.470 -0.004 0.000 0.276 376 S C 1.451 176.023 174.600 -0.047 0.000 1.274 376 S CA -0.050 58.071 58.200 -0.132 0.000 1.053 376 S CB 1.210 64.084 63.200 -0.544 0.000 0.919 376 S HN 0.363 nan 8.310 nan 0.000 0.490 377 G N 3.908 112.697 108.800 -0.019 0.000 2.469 377 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.219 377 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.219 377 G C 1.541 176.458 174.900 0.028 0.000 1.150 377 G CA 1.066 46.176 45.100 0.016 0.000 0.763 377 G HN 0.725 nan 8.290 nan 0.000 0.561 378 S N -0.274 115.427 115.700 0.002 0.000 2.356 378 S HA -0.089 4.378 4.470 -0.004 0.000 0.223 378 S C 1.938 176.622 174.600 0.140 0.000 1.032 378 S CA 1.099 59.335 58.200 0.060 0.000 1.005 378 S CB -0.468 62.764 63.200 0.054 0.000 0.867 378 S HN 0.657 nan 8.310 nan 0.000 0.449 379 H N 0.949 119.939 119.070 -0.133 0.000 2.353 379 H HA -0.080 4.474 4.556 -0.004 0.000 0.300 379 H C 2.507 177.824 175.328 -0.019 0.000 1.090 379 H CA 1.284 57.169 56.048 -0.272 0.000 1.327 379 H CB -0.031 29.413 29.762 -0.530 0.000 1.383 379 H HN 0.448 nan 8.280 nan 0.000 0.508 380 Q N 0.328 120.228 119.800 0.166 0.000 2.084 380 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 380 Q C 1.938 178.024 176.000 0.144 0.000 0.978 380 Q CA 1.640 57.560 55.803 0.196 0.000 0.844 380 Q CB -0.004 28.838 28.738 0.173 0.000 0.898 380 Q HN 0.425 nan 8.270 nan 0.000 0.426 381 D N 0.253 120.720 120.400 0.112 0.000 2.104 381 D HA -0.186 4.452 4.640 -0.004 0.000 0.194 381 D C 1.777 178.125 176.300 0.080 0.000 0.994 381 D CA 1.646 55.697 54.000 0.085 0.000 0.830 381 D CB -0.082 40.761 40.800 0.072 0.000 0.959 381 D HN 0.247 nan 8.370 nan 0.000 0.452 382 A N -0.036 122.858 122.820 0.122 0.000 1.902 382 A HA -0.104 4.213 4.320 -0.004 0.000 0.217 382 A C 2.445 180.057 177.584 0.046 0.000 1.181 382 A CA 1.266 53.371 52.037 0.114 0.000 0.623 382 A CB -0.836 18.317 19.000 0.255 0.000 0.818 382 A HN 0.403 nan 8.150 nan 0.000 0.443 383 I N 0.230 120.835 120.570 0.058 0.000 2.208 383 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 383 I C 2.117 178.174 176.117 -0.099 0.000 1.097 383 I CA 1.289 62.541 61.300 -0.080 0.000 1.363 383 I CB -0.420 37.458 38.000 -0.203 0.000 1.051 383 I HN 0.307 nan 8.210 nan 0.000 0.413 384 N N 0.953 119.644 118.700 -0.015 0.000 2.166 384 N HA -0.161 4.577 4.740 -0.004 0.000 0.186 384 N C 1.775 177.266 175.510 -0.032 0.000 1.019 384 N CA 1.240 54.289 53.050 -0.002 0.000 0.856 384 N CB -0.219 38.294 38.487 0.044 0.000 0.993 384 N HN 0.368 nan 8.380 nan 0.000 0.426 385 K N 0.139 120.521 120.400 -0.031 0.000 2.097 385 K HA -0.020 4.298 4.320 -0.004 0.000 0.206 385 K C 2.083 178.630 176.600 -0.088 0.000 1.049 385 K CA 1.182 57.442 56.287 -0.044 0.000 0.933 385 K CB -0.299 32.184 32.500 -0.028 0.000 0.717 385 K HN 0.188 nan 8.250 nan 0.000 0.442 386 G N 1.190 109.911 108.800 -0.133 0.000 2.404 386 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.215 386 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.215 386 G C 1.452 176.205 174.900 -0.245 0.000 1.174 386 G CA 0.528 45.499 45.100 -0.215 0.000 0.780 386 G HN 0.096 nan 8.290 nan 0.000 0.537 387 L N 0.462 121.550 121.223 -0.225 0.000 2.083 387 L HA -0.072 4.265 4.340 -0.004 0.000 0.209 387 L C 2.475 179.285 176.870 -0.100 0.000 1.083 387 L CA 1.144 55.876 54.840 -0.178 0.000 0.752 387 L CB -0.319 41.678 42.059 -0.103 0.000 0.899 387 L HN 0.101 nan 8.230 nan 0.000 0.433 388 D N 0.085 120.439 120.400 -0.076 0.000 2.117 388 D HA -0.115 4.522 4.640 -0.004 0.000 0.198 388 D C 2.262 178.529 176.300 -0.055 0.000 0.982 388 D CA 1.451 55.422 54.000 -0.047 0.000 0.828 388 D CB -0.049 40.732 40.800 -0.031 0.000 0.967 388 D HN 0.281 nan 8.370 nan 0.000 0.464 389 A N 0.572 123.347 122.820 -0.076 0.000 1.933 389 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 389 A C 2.253 179.789 177.584 -0.079 0.000 1.175 389 A CA 1.190 53.182 52.037 -0.074 0.000 0.628 389 A CB -0.516 18.431 19.000 -0.088 0.000 0.814 389 A HN 0.146 nan 8.150 nan 0.000 0.444 390 M N -0.329 119.207 119.600 -0.108 0.000 2.117 390 M HA -0.178 4.299 4.480 -0.004 0.000 0.262 390 M C 2.706 178.980 176.300 -0.045 0.000 1.065 390 M CA 2.174 57.419 55.300 -0.092 0.000 1.114 390 M CB -0.403 32.117 32.600 -0.133 0.000 1.361 390 M HN 0.512 nan 8.290 nan 0.000 0.408 391 K N 0.598 120.976 120.400 -0.036 0.000 2.057 391 K HA -0.079 4.239 4.320 -0.004 0.000 0.207 391 K C 1.695 178.288 176.600 -0.013 0.000 1.049 391 K CA 1.255 57.535 56.287 -0.013 0.000 0.931 391 K CB -1.419 31.077 32.500 -0.005 0.000 0.714 391 K HN 0.361 nan 8.250 nan 0.000 0.440 392 L N 0.801 122.012 121.223 -0.021 0.000 1.971 392 L HA -0.269 4.068 4.340 -0.004 0.000 0.215 392 L C 2.204 179.064 176.870 -0.016 0.000 1.072 392 L CA 2.251 57.080 54.840 -0.018 0.000 0.758 392 L CB -0.599 41.445 42.059 -0.024 0.000 0.889 392 L HN 0.474 nan 8.230 nan 0.000 0.433 393 D N -0.266 120.120 120.400 -0.022 0.000 2.149 393 D HA -0.166 4.472 4.640 -0.004 0.000 0.198 393 D C 2.101 178.395 176.300 -0.009 0.000 0.990 393 D CA 1.408 55.397 54.000 -0.019 0.000 0.839 393 D CB -0.006 40.778 40.800 -0.026 0.000 0.948 393 D HN 0.382 nan 8.370 nan 0.000 0.460 394 A N 1.012 123.829 122.820 -0.006 0.000 1.898 394 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 394 A C 1.827 179.413 177.584 0.004 0.000 1.181 394 A CA 1.601 53.640 52.037 0.004 0.000 0.620 394 A CB -0.294 18.713 19.000 0.011 0.000 0.819 394 A HN 0.027 nan 8.150 nan 0.000 0.442 395 D N 0.258 120.659 120.400 0.001 0.000 2.097 395 D HA -0.020 4.618 4.640 -0.004 0.000 0.197 395 D C 1.930 178.230 176.300 -0.001 0.000 0.984 395 D CA 1.536 55.537 54.000 0.001 0.000 0.826 395 D CB -0.470 40.330 40.800 -0.000 0.000 0.973 395 D HN 0.403 nan 8.370 nan 0.000 0.460 396 A N -0.255 122.563 122.820 -0.003 0.000 2.258 396 A HA 0.327 4.644 4.320 -0.004 0.000 0.206 396 A C 1.499 179.081 177.584 -0.003 0.000 1.222 396 A CA 1.172 53.206 52.037 -0.004 0.000 0.822 396 A CB -0.164 18.832 19.000 -0.008 0.000 0.804 396 A HN 0.192 nan 8.150 nan 0.000 0.483 397 A N -2.606 120.213 122.820 -0.001 0.000 2.701 397 A HA 0.460 4.778 4.320 -0.004 0.000 0.241 397 A C 0.717 178.302 177.584 0.003 0.000 1.231 397 A CA 1.281 53.318 52.037 0.001 0.000 1.003 397 A CB -0.653 18.348 19.000 0.001 0.000 1.281 397 A HN 1.519 nan 8.150 nan 0.000 0.600 398 D N -0.651 119.751 120.400 0.004 0.000 2.735 398 D HA -0.080 4.558 4.640 -0.004 0.000 0.235 398 D C 0.028 176.333 176.300 0.008 0.000 1.175 398 D CA 1.144 55.148 54.000 0.006 0.000 0.683 398 D CB -2.435 38.368 40.800 0.004 0.000 1.008 398 D HN 0.738 nan 8.370 nan 0.000 0.416 399 C N 0.677 119.983 119.300 0.010 0.000 2.707 399 C HA 0.722 5.180 4.460 -0.004 0.000 0.313 399 C C 0.206 175.208 174.990 0.019 0.000 1.209 399 C CA -1.125 57.902 59.018 0.015 0.000 1.635 399 C CB 2.006 29.755 27.740 0.016 0.000 2.206 399 C HN 0.736 nan 8.230 nan 0.000 0.485 400 D N 1.057 121.471 120.400 0.023 0.000 2.425 400 D HA 0.103 4.741 4.640 -0.004 0.000 0.247 400 D C 1.145 177.469 176.300 0.039 0.000 1.147 400 D CA 0.052 54.069 54.000 0.029 0.000 0.879 400 D CB 1.265 42.083 40.800 0.030 0.000 1.179 400 D HN 0.354 nan 8.370 nan 0.000 0.456 401 V N 2.836 122.777 119.914 0.045 0.000 2.469 401 V HA -0.206 3.911 4.120 -0.004 0.000 0.251 401 V C 1.549 177.699 176.094 0.094 0.000 1.064 401 V CA 1.441 63.777 62.300 0.060 0.000 1.066 401 V CB -0.436 31.424 31.823 0.062 0.000 0.667 401 V HN 0.501 nan 8.190 nan 0.000 0.461 402 D N 0.358 120.809 120.400 0.085 0.000 2.371 402 D HA -0.067 4.570 4.640 -0.004 0.000 0.221 402 D C 1.261 177.611 176.300 0.084 0.000 0.986 402 D CA 0.902 54.958 54.000 0.094 0.000 0.899 402 D CB -0.099 40.739 40.800 0.064 0.000 0.902 402 D HN 0.535 nan 8.370 nan 0.000 0.530 403 D N -0.710 119.732 120.400 0.071 0.000 2.433 403 D HA 0.061 4.699 4.640 -0.004 0.000 0.211 403 D C 0.878 177.216 176.300 0.064 0.000 1.114 403 D CA -0.010 54.027 54.000 0.062 0.000 0.837 403 D CB 0.672 41.498 40.800 0.043 0.000 0.984 403 D HN 0.160 nan 8.370 nan 0.000 0.505 404 M N 0.620 120.266 119.600 0.076 0.000 2.283 404 M HA 0.218 4.695 4.480 -0.004 0.000 0.314 404 M C 0.297 176.653 176.300 0.092 0.000 1.153 404 M CA -1.088 54.251 55.300 0.065 0.000 1.084 404 M CB 1.290 33.919 32.600 0.047 0.000 1.468 404 M HN -0.144 nan 8.290 nan 0.000 0.474 405 L N 2.541 123.802 121.223 0.062 0.000 2.601 405 L HA -0.048 4.290 4.340 -0.004 0.000 0.277 405 L C -0.513 176.429 176.870 0.120 0.000 1.219 405 L CA 0.718 55.601 54.840 0.072 0.000 0.915 405 L CB -0.007 42.067 42.059 0.024 0.000 1.160 405 L HN 0.603 nan 8.230 nan 0.000 0.494 406 W N 7.108 128.381 121.300 -0.045 0.000 2.368 406 W HA 0.159 4.817 4.660 -0.004 0.000 0.316 406 W C -0.816 175.672 176.519 -0.052 0.000 1.375 406 W CA -0.482 56.837 57.345 -0.044 0.000 1.261 406 W CB 0.822 30.256 29.460 -0.043 0.000 1.298 406 W HN 0.549 nan 8.180 nan 0.000 0.539 407 Q N 5.910 125.364 119.800 -0.576 0.000 3.300 407 Q HA 0.220 4.558 4.340 -0.004 0.000 0.271 407 Q C -1.280 174.346 176.000 -0.623 0.000 0.926 407 Q CA -0.261 55.275 55.803 -0.445 0.000 0.788 407 Q CB 1.256 29.843 28.738 -0.252 0.000 1.385 407 Q HN 0.279 nan 8.270 nan 0.000 0.424 408 V N 2.056 121.503 119.914 -0.778 0.000 2.482 408 V HA 0.383 4.501 4.120 -0.004 0.000 0.295 408 V C -2.286 173.608 176.094 -0.334 0.000 1.026 408 V CA -1.934 59.980 62.300 -0.643 0.000 0.856 408 V CB 2.126 33.356 31.823 -0.988 0.000 1.001 408 V HN 0.303 nan 8.190 nan 0.000 0.424 409 P HA 0.135 nan 4.420 nan 0.000 0.265 409 P C -0.142 176.994 177.300 -0.273 0.000 1.187 409 P CA 0.687 63.544 63.100 -0.404 0.000 0.766 409 P CB 0.020 31.463 31.700 -0.427 0.000 0.820 410 Y N -1.231 119.001 120.300 -0.113 0.000 4.543 410 Y HA -0.228 4.319 4.550 -0.004 0.000 0.303 410 Y C 0.344 176.257 175.900 0.021 0.000 1.054 410 Y CA 0.124 58.164 58.100 -0.099 0.000 1.902 410 Y CB -1.519 36.823 38.460 -0.197 0.000 1.052 410 Y HN 0.195 nan 8.280 nan 0.000 0.448 411 L N 2.235 123.574 121.223 0.194 0.000 2.324 411 L HA 0.374 4.712 4.340 -0.004 0.000 0.274 411 L C -1.464 175.651 176.870 0.410 0.000 1.012 411 L CA -2.410 52.630 54.840 0.332 0.000 0.859 411 L CB 0.893 43.215 42.059 0.439 0.000 1.224 411 L HN -0.288 nan 8.230 nan 0.000 0.429 412 P HA -0.052 nan 4.420 nan 0.000 0.216 412 P C 0.222 177.663 177.300 0.234 0.000 1.150 412 P CA 1.322 64.563 63.100 0.235 0.000 0.837 412 P CB 0.277 32.074 31.700 0.161 0.000 0.786 413 I N -5.598 115.044 120.570 0.120 0.000 3.042 413 I HA 0.539 4.707 4.170 -0.004 0.000 0.310 413 I C -0.708 174.857 176.117 -0.921 0.000 1.117 413 I CA -1.602 59.512 61.300 -0.311 0.000 1.003 413 I CB 1.900 39.910 38.000 0.016 0.000 1.228 413 I HN -0.432 nan 8.210 nan 0.000 0.443 414 D N 4.444 123.800 120.400 -1.741 0.000 2.382 414 D HA 0.208 4.845 4.640 -0.004 0.000 0.259 414 D C -1.739 174.107 176.300 -0.756 0.000 1.224 414 D CA -1.941 51.005 54.000 -1.756 0.000 0.894 414 D CB 1.424 41.372 40.800 -1.421 0.000 1.127 414 D HN 0.317 nan 8.370 nan 0.000 0.487 415 P HA -0.200 nan 4.420 nan 0.000 0.217 415 P C 1.381 178.449 177.300 -0.387 0.000 1.148 415 P CA 2.018 64.694 63.100 -0.706 0.000 0.828 415 P CB 0.118 31.456 31.700 -0.604 0.000 0.783 416 R N 0.291 120.628 120.500 -0.273 0.000 2.152 416 R HA -0.167 4.171 4.340 -0.004 0.000 0.232 416 R C 1.754 177.966 176.300 -0.147 0.000 1.117 416 R CA 1.998 58.003 56.100 -0.159 0.000 0.981 416 R CB -2.231 28.012 30.300 -0.096 0.000 0.870 416 R HN 0.237 nan 8.270 nan 0.000 0.451 417 D N 0.027 120.320 120.400 -0.179 0.000 2.350 417 D HA -0.073 4.565 4.640 -0.004 0.000 0.216 417 D C 1.441 177.637 176.300 -0.172 0.000 0.968 417 D CA 1.782 55.713 54.000 -0.115 0.000 0.894 417 D CB 0.440 41.259 40.800 0.031 0.000 0.909 417 D HN 0.482 nan 8.370 nan 0.000 0.520 418 V N -4.492 115.329 119.914 -0.155 0.000 3.176 418 V HA 0.572 4.690 4.120 -0.004 0.000 0.332 418 V C 1.175 177.233 176.094 -0.060 0.000 1.414 418 V CA 0.151 62.388 62.300 -0.106 0.000 1.133 418 V CB 0.239 32.037 31.823 -0.041 0.000 1.088 418 V HN 0.095 nan 8.190 nan 0.000 0.473 419 G N 0.914 109.665 108.800 -0.081 0.000 2.143 419 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.248 419 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.248 419 G C 0.319 175.195 174.900 -0.040 0.000 0.991 419 G CA 0.464 45.534 45.100 -0.051 0.000 0.689 419 G HN 0.591 nan 8.290 nan 0.000 0.522 420 R N -0.340 120.113 120.500 -0.079 0.000 2.843 420 R HA 0.822 5.159 4.340 -0.004 0.000 0.232 420 R C 0.395 176.645 176.300 -0.083 0.000 1.305 420 R CA 0.324 56.390 56.100 -0.057 0.000 1.096 420 R CB 0.816 31.083 30.300 -0.054 0.000 1.455 420 R HN 0.558 nan 8.270 nan 0.000 0.520 421 T N -2.220 112.318 114.554 -0.027 0.000 2.900 421 T HA 0.294 4.642 4.350 -0.004 0.000 0.295 421 T C -0.673 174.077 174.700 0.083 0.000 1.044 421 T CA -0.748 61.358 62.100 0.010 0.000 0.995 421 T CB 1.252 70.129 68.868 0.015 0.000 1.072 421 T HN 0.435 nan 8.240 nan 0.000 0.473 422 Y N 1.862 122.168 120.300 0.009 0.000 2.442 422 Y HA 0.356 4.903 4.550 -0.004 0.000 0.330 422 Y C -0.024 175.906 175.900 0.050 0.000 1.129 422 Y CA -0.623 57.520 58.100 0.072 0.000 1.365 422 Y CB 0.467 38.993 38.460 0.110 0.000 1.233 422 Y HN 0.704 nan 8.280 nan 0.000 0.529 423 E N 5.543 125.444 120.200 -0.497 0.000 2.141 423 E HA 0.455 4.803 4.350 -0.004 0.000 0.259 423 E C -1.021 175.129 176.600 -0.750 0.000 0.883 423 E CA -0.790 55.282 56.400 -0.548 0.000 0.744 423 E CB 1.159 30.711 29.700 -0.246 0.000 1.150 423 E HN 0.763 nan 8.360 nan 0.000 0.420 424 A N 3.810 126.128 122.820 -0.837 0.000 2.671 424 A HA 0.247 4.565 4.320 -0.004 0.000 0.306 424 A C 0.204 177.662 177.584 -0.210 0.000 1.473 424 A CA -0.366 51.417 52.037 -0.424 0.000 1.155 424 A CB -0.120 18.747 19.000 -0.222 0.000 1.123 424 A HN 0.370 nan 8.150 nan 0.000 0.545 425 V N 4.851 124.652 119.914 -0.189 0.000 2.498 425 V HA 0.270 4.388 4.120 -0.004 0.000 0.279 425 V C 0.532 176.687 176.094 0.102 0.000 1.048 425 V CA 0.114 62.397 62.300 -0.029 0.000 0.967 425 V CB 0.853 32.702 31.823 0.044 0.000 0.988 425 V HN 0.718 nan 8.190 nan 0.000 0.473 435 G N 0.103 108.892 108.800 -0.018 0.000 2.403 435 G HA2 0.344 4.301 3.960 -0.004 0.000 0.216 435 G HA3 0.344 4.301 3.960 -0.004 0.000 0.216 435 G C 1.599 176.510 174.900 0.019 0.000 1.154 435 G CA 1.217 46.310 45.100 -0.012 0.000 0.784 435 G HN 1.856 nan 8.290 nan 0.000 0.538 436 G N -0.795 108.021 108.800 0.027 0.000 2.147 436 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.244 436 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.244 436 G C 1.114 176.085 174.900 0.119 0.000 1.005 436 G CA 0.567 45.708 45.100 0.068 0.000 0.713 436 G HN 0.545 nan 8.290 nan 0.000 0.515 437 V N 0.374 120.342 119.914 0.090 0.000 2.252 437 V HA -0.157 3.961 4.120 -0.004 0.000 0.249 437 V C 3.254 179.412 176.094 0.107 0.000 1.056 437 V CA 3.288 65.665 62.300 0.129 0.000 1.022 437 V CB -1.057 30.851 31.823 0.140 0.000 0.641 437 V HN 1.015 nan 8.190 nan 0.000 0.445 438 A N -1.163 121.697 122.820 0.066 0.000 1.877 438 A HA -0.284 4.034 4.320 -0.004 0.000 0.216 438 A C 2.166 179.764 177.584 0.024 0.000 1.186 438 A CA 2.223 54.268 52.037 0.013 0.000 0.620 438 A CB -0.836 18.155 19.000 -0.014 0.000 0.822 438 A HN 0.675 nan 8.150 nan 0.000 0.443 439 Y N 0.348 120.630 120.300 -0.029 0.000 2.145 439 Y HA -0.171 4.376 4.550 -0.004 0.000 0.286 439 Y C 2.009 177.894 175.900 -0.025 0.000 1.145 439 Y CA 1.873 59.953 58.100 -0.034 0.000 1.148 439 Y CB -0.225 38.217 38.460 -0.029 0.000 0.981 439 Y HN 0.262 nan 8.280 nan 0.000 0.507 440 I N -0.531 120.077 120.570 0.064 0.000 2.202 440 I HA -0.325 3.843 4.170 -0.004 0.000 0.242 440 I C 2.233 178.318 176.117 -0.053 0.000 1.091 440 I CA 1.092 62.394 61.300 0.003 0.000 1.368 440 I CB -0.349 37.744 38.000 0.155 0.000 1.058 440 I HN 0.287 nan 8.210 nan 0.000 0.410 441 M N 0.830 120.433 119.600 0.004 0.000 2.117 441 M HA -0.203 4.275 4.480 -0.004 0.000 0.262 441 M C 2.740 178.985 176.300 -0.091 0.000 1.065 441 M CA 2.148 57.442 55.300 -0.011 0.000 1.114 441 M CB -1.410 31.128 32.600 -0.103 0.000 1.361 441 M HN 0.273 nan 8.290 nan 0.000 0.408 442 K N 0.230 120.532 120.400 -0.163 0.000 2.025 442 K HA -0.068 4.250 4.320 -0.004 0.000 0.207 442 K C 2.016 178.454 176.600 -0.271 0.000 1.049 442 K CA 2.075 58.243 56.287 -0.198 0.000 0.933 442 K CB -1.753 30.622 32.500 -0.209 0.000 0.714 442 K HN 0.445 nan 8.250 nan 0.000 0.438 443 T N 1.162 115.462 114.554 -0.425 0.000 2.737 443 T HA -0.097 4.251 4.350 -0.004 0.000 0.265 443 T C 1.327 175.801 174.700 -0.377 0.000 1.038 443 T CA 1.436 63.257 62.100 -0.465 0.000 1.144 443 T CB -0.222 68.171 68.868 -0.792 0.000 0.866 443 T HN 0.535 nan 8.240 nan 0.000 0.434 444 D N -0.308 119.833 120.400 -0.432 0.000 2.327 444 D HA 0.035 4.673 4.640 -0.004 0.000 0.205 444 D C 1.439 177.169 176.300 -0.949 0.000 0.989 444 D CA 0.782 54.402 54.000 -0.635 0.000 0.873 444 D CB 0.080 40.470 40.800 -0.683 0.000 0.955 444 D HN 0.474 nan 8.370 nan 0.000 0.515 445 H N -1.618 117.264 119.070 -0.314 0.000 3.233 445 H HA 0.298 4.852 4.556 -0.003 0.000 0.263 445 H C 1.141 176.336 175.328 -0.222 0.000 1.168 445 H CA 0.575 56.392 56.048 -0.385 0.000 1.159 445 H CB 1.184 30.616 29.762 -0.550 0.000 1.593 445 H HN 0.077 nan 8.280 nan 0.000 0.580 446 G N 1.877 110.619 108.800 -0.096 0.000 2.198 446 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.260 446 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.260 446 G C 0.022 174.982 174.900 0.101 0.000 1.025 446 G CA 0.257 45.339 45.100 -0.029 0.000 0.769 446 G HN 0.263 nan 8.290 nan 0.000 0.507 447 L N 0.921 122.189 121.223 0.075 0.000 2.287 447 L HA 0.493 4.831 4.340 -0.004 0.000 0.287 447 L C 0.210 177.104 176.870 0.041 0.000 1.022 447 L CA -0.592 54.369 54.840 0.202 0.000 0.814 447 L CB 1.962 44.095 42.059 0.124 0.000 1.217 447 L HN 0.082 nan 8.230 nan 0.000 0.420 448 S N 5.077 120.779 115.700 0.004 0.000 2.592 448 S HA 0.398 4.866 4.470 -0.004 0.000 0.305 448 S C 0.132 174.518 174.600 -0.357 0.000 1.118 448 S CA -0.594 57.452 58.200 -0.258 0.000 1.075 448 S CB -0.074 62.834 63.200 -0.487 0.000 1.107 448 S HN 0.370 nan 8.310 nan 0.000 0.503 449 L N 3.889 124.896 121.223 -0.360 0.000 2.455 449 L HA 0.208 4.546 4.340 -0.004 0.000 0.272 449 L C -2.094 174.371 176.870 -0.675 0.000 1.174 449 L CA -1.770 52.724 54.840 -0.577 0.000 0.869 449 L CB -0.305 41.555 42.059 -0.333 0.000 1.130 449 L HN 0.206 nan 8.230 nan 0.000 0.474 450 P HA -0.016 nan 4.420 nan 0.000 0.266 450 P C 0.734 177.667 177.300 -0.612 0.000 1.193 450 P CA 0.200 62.776 63.100 -0.874 0.000 0.770 450 P CB 0.536 31.538 31.700 -1.163 0.000 0.836 451 R N 3.831 124.092 120.500 -0.398 0.000 2.096 451 R HA -0.216 4.122 4.340 -0.004 0.000 0.240 451 R C 2.086 178.279 176.300 -0.179 0.000 1.139 451 R CA 2.094 58.060 56.100 -0.225 0.000 0.952 451 R CB -1.751 28.472 30.300 -0.129 0.000 0.854 451 R HN 0.519 nan 8.270 nan 0.000 0.436 452 R N -0.313 120.111 120.500 -0.125 0.000 2.148 452 R HA 0.001 4.338 4.340 -0.004 0.000 0.227 452 R C 2.346 178.564 176.300 -0.137 0.000 1.103 452 R CA 1.207 57.333 56.100 0.044 0.000 0.983 452 R CB -0.445 30.095 30.300 0.399 0.000 0.874 452 R HN 0.382 nan 8.270 nan 0.000 0.451 453 L N 1.527 122.307 121.223 -0.740 0.000 2.056 453 L HA -0.148 4.190 4.340 -0.004 0.000 0.207 453 L C 1.969 178.704 176.870 -0.225 0.000 1.078 453 L CA 1.689 56.051 54.840 -0.797 0.000 0.749 453 L CB -0.446 40.838 42.059 -1.291 0.000 0.901 453 L HN 0.103 nan 8.230 nan 0.000 0.433 454 Q N -0.509 119.167 119.800 -0.207 0.000 2.077 454 Q HA -0.231 4.106 4.340 -0.004 0.000 0.206 454 Q C 2.157 178.180 176.000 0.039 0.000 0.989 454 Q CA 1.843 57.626 55.803 -0.033 0.000 0.853 454 Q CB -0.305 28.388 28.738 -0.076 0.000 0.907 454 Q HN 0.459 nan 8.270 nan 0.000 0.418 455 I N 1.238 121.812 120.570 0.006 0.000 2.099 455 I HA -0.293 3.874 4.170 -0.004 0.000 0.239 455 I C 2.477 178.648 176.117 0.091 0.000 1.066 455 I CA 1.675 63.002 61.300 0.044 0.000 1.324 455 I CB -1.377 36.652 38.000 0.048 0.000 1.037 455 I HN 0.400 nan 8.210 nan 0.000 0.401 456 E N 0.652 120.936 120.200 0.139 0.000 2.065 456 E HA -0.316 4.031 4.350 -0.004 0.000 0.201 456 E C 2.362 179.121 176.600 0.265 0.000 1.016 456 E CA 1.930 58.460 56.400 0.216 0.000 0.818 456 E CB -0.344 29.545 29.700 0.316 0.000 0.749 456 E HN 0.333 nan 8.360 nan 0.000 0.453 457 F N 1.529 121.570 119.950 0.152 0.000 2.146 457 F HA -0.130 4.395 4.527 -0.004 0.000 0.298 457 F C 2.630 178.512 175.800 0.137 0.000 1.096 457 F CA 1.777 59.901 58.000 0.206 0.000 1.275 457 F CB -0.701 38.473 39.000 0.291 0.000 1.008 457 F HN 0.137 nan 8.300 nan 0.000 0.480 458 S N 0.188 115.849 115.700 -0.065 0.000 2.399 458 S HA -0.225 4.242 4.470 -0.004 0.000 0.231 458 S C 2.139 176.652 174.600 -0.145 0.000 1.022 458 S CA 1.348 59.440 58.200 -0.181 0.000 0.983 458 S CB -1.316 61.847 63.200 -0.061 0.000 0.803 458 S HN 0.587 nan 8.310 nan 0.000 0.480 459 Q N 1.382 121.149 119.800 -0.055 0.000 2.084 459 Q HA 0.114 4.452 4.340 -0.004 0.000 0.202 459 Q C 2.749 178.715 176.000 -0.056 0.000 0.978 459 Q CA 2.034 57.819 55.803 -0.030 0.000 0.844 459 Q CB -1.961 26.792 28.738 0.024 0.000 0.898 459 Q HN 1.140 nan 8.270 nan 0.000 0.426 460 V N 0.613 120.489 119.914 -0.064 0.000 2.287 460 V HA -0.191 3.926 4.120 -0.004 0.000 0.248 460 V C 2.570 178.568 176.094 -0.161 0.000 1.053 460 V CA 2.360 64.615 62.300 -0.074 0.000 1.027 460 V CB -0.619 31.217 31.823 0.022 0.000 0.646 460 V HN 0.585 nan 8.190 nan 0.000 0.447 461 I N 0.520 120.886 120.570 -0.340 0.000 2.127 461 I HA -0.330 3.838 4.170 -0.004 0.000 0.241 461 I C 3.122 179.155 176.117 -0.140 0.000 1.075 461 I CA 2.251 63.380 61.300 -0.285 0.000 1.334 461 I CB -1.612 36.146 38.000 -0.403 0.000 1.040 461 I HN 0.636 nan 8.210 nan 0.000 0.405 462 Q N 1.107 120.836 119.800 -0.118 0.000 2.045 462 Q HA -0.324 4.014 4.340 -0.004 0.000 0.206 462 Q C 2.577 178.547 176.000 -0.049 0.000 0.991 462 Q CA 3.290 59.052 55.803 -0.068 0.000 0.851 462 Q CB -1.514 27.193 28.738 -0.051 0.000 0.911 462 Q HN 0.637 nan 8.270 nan 0.000 0.418 463 K N -0.195 120.177 120.400 -0.046 0.000 2.089 463 K HA 0.203 4.521 4.320 -0.004 0.000 0.210 463 K C 1.891 178.474 176.600 -0.027 0.000 1.048 463 K CA 2.235 58.504 56.287 -0.030 0.000 0.926 463 K CB -2.021 30.465 32.500 -0.024 0.000 0.714 463 K HN 1.467 nan 8.250 nan 0.000 0.448 475 V N 2.905 122.824 119.914 0.009 0.000 2.498 475 V HA 0.632 4.750 4.120 -0.004 0.000 0.279 475 V C 0.212 176.335 176.094 0.049 0.000 1.048 475 V CA 0.517 62.834 62.300 0.028 0.000 0.967 475 V CB 1.195 33.032 31.823 0.024 0.000 0.988 475 V HN 0.732 nan 8.190 nan 0.000 0.473 476 S N 5.139 120.876 115.700 0.061 0.000 2.589 476 S HA 0.370 4.838 4.470 -0.004 0.000 0.265 476 S C -1.510 173.158 174.600 0.115 0.000 1.342 476 S CA -0.240 58.005 58.200 0.076 0.000 1.005 476 S CB 0.625 63.867 63.200 0.071 0.000 0.909 476 S HN 0.720 nan 8.310 nan 0.000 0.555 477 P HA -0.065 nan 4.420 nan 0.000 0.216 477 P C 1.876 179.320 177.300 0.240 0.000 1.153 477 P CA 2.599 65.802 63.100 0.172 0.000 0.858 477 P CB -0.346 31.430 31.700 0.126 0.000 0.789 478 K N 0.352 120.871 120.400 0.198 0.000 2.057 478 K HA -0.191 4.127 4.320 -0.004 0.000 0.206 478 K C 1.979 178.728 176.600 0.248 0.000 1.050 478 K CA 1.901 58.330 56.287 0.237 0.000 0.935 478 K CB -1.651 30.946 32.500 0.162 0.000 0.715 478 K HN 0.306 nan 8.250 nan 0.000 0.439 479 E N -0.349 119.959 120.200 0.180 0.000 2.110 479 E HA -0.105 4.243 4.350 -0.004 0.000 0.193 479 E C 2.169 178.884 176.600 0.190 0.000 0.988 479 E CA 1.345 57.836 56.400 0.152 0.000 0.804 479 E CB -0.180 29.581 29.700 0.102 0.000 0.745 479 E HN 0.611 nan 8.360 nan 0.000 0.458 480 M N 0.422 120.161 119.600 0.233 0.000 2.080 480 M HA -0.191 4.287 4.480 -0.004 0.000 0.260 480 M C 2.147 178.711 176.300 0.441 0.000 1.068 480 M CA 1.665 57.161 55.300 0.327 0.000 1.109 480 M CB -0.220 32.567 32.600 0.312 0.000 1.342 480 M HN 0.342 nan 8.290 nan 0.000 0.405 481 W N 1.672 123.076 121.300 0.174 0.000 2.355 481 W HA -0.243 4.415 4.660 -0.003 0.000 0.309 481 W C 1.376 177.964 176.519 0.116 0.000 1.206 481 W CA 1.841 59.207 57.345 0.035 0.000 1.284 481 W CB -0.466 28.934 29.460 -0.101 0.000 1.145 481 W HN 0.337 nan 8.180 nan 0.000 0.502 482 D N 0.667 121.085 120.400 0.029 0.000 2.123 482 D HA -0.181 4.457 4.640 -0.004 0.000 0.196 482 D C 2.328 178.578 176.300 -0.082 0.000 0.992 482 D CA 2.139 56.093 54.000 -0.077 0.000 0.833 482 D CB -0.877 39.953 40.800 0.052 0.000 0.954 482 D HN 0.200 nan 8.370 nan 0.000 0.455 483 A N 0.140 123.004 122.820 0.073 0.000 1.898 483 A HA -0.133 4.184 4.320 -0.004 0.000 0.216 483 A C 2.125 179.798 177.584 0.148 0.000 1.181 483 A CA 0.863 52.987 52.037 0.145 0.000 0.620 483 A CB -0.948 18.205 19.000 0.255 0.000 0.819 483 A HN 0.239 nan 8.150 nan 0.000 0.442 484 F N 0.870 120.790 119.950 -0.051 0.000 2.102 484 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 484 F C 2.574 178.107 175.800 -0.446 0.000 1.105 484 F CA 1.388 59.137 58.000 -0.418 0.000 1.239 484 F CB -0.304 38.296 39.000 -0.666 0.000 0.991 484 F HN 0.256 nan 8.300 nan 0.000 0.474 485 A N 0.343 122.828 122.820 -0.559 0.000 1.883 485 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 485 A C 2.105 179.482 177.584 -0.345 0.000 1.186 485 A CA 2.416 54.121 52.037 -0.553 0.000 0.624 485 A CB -1.664 16.944 19.000 -0.653 0.000 0.822 485 A HN 0.498 nan 8.150 nan 0.000 0.444 486 E N 0.026 120.066 120.200 -0.266 0.000 2.110 486 E HA -0.221 4.126 4.350 -0.004 0.000 0.193 486 E C 1.857 178.309 176.600 -0.247 0.000 0.988 486 E CA 1.505 57.790 56.400 -0.192 0.000 0.804 486 E CB -0.604 29.024 29.700 -0.119 0.000 0.745 486 E HN 0.764 nan 8.360 nan 0.000 0.458 487 E N -1.181 118.807 120.200 -0.353 0.000 2.028 487 E HA -0.061 4.287 4.350 -0.004 0.000 0.190 487 E C 1.799 177.972 176.600 -0.713 0.000 0.984 487 E CA 1.388 57.439 56.400 -0.581 0.000 0.800 487 E CB -0.083 29.110 29.700 -0.845 0.000 0.758 487 E HN 0.757 nan 8.360 nan 0.000 0.448 488 Y N -0.729 119.291 120.300 -0.467 0.000 2.535 488 Y HA 0.192 4.740 4.550 -0.004 0.000 0.266 488 Y C 2.067 177.778 175.900 -0.315 0.000 1.088 488 Y CA 0.149 57.984 58.100 -0.441 0.000 1.285 488 Y CB 0.396 38.400 38.460 -0.760 0.000 1.166 488 Y HN -0.102 nan 8.280 nan 0.000 0.525 489 L N -1.767 119.343 121.223 -0.188 0.000 2.445 489 L HA 0.280 4.618 4.340 -0.004 0.000 0.207 489 L C 2.343 179.157 176.870 -0.094 0.000 1.053 489 L CA 0.800 55.571 54.840 -0.115 0.000 0.841 489 L CB -0.429 41.563 42.059 -0.111 0.000 1.074 489 L HN 0.055 nan 8.230 nan 0.000 0.479 490 A N 0.028 122.775 122.820 -0.122 0.000 1.970 490 A HA 0.114 4.431 4.320 -0.004 0.000 0.216 490 A C -1.277 176.263 177.584 -0.074 0.000 1.170 490 A CA 0.379 52.364 52.037 -0.087 0.000 0.645 490 A CB -1.615 17.329 19.000 -0.094 0.000 0.816 490 A HN 0.199 nan 8.150 nan 0.000 0.447 491 P HA 0.224 nan 4.420 nan 0.000 0.266 491 P C 0.127 177.393 177.300 -0.057 0.000 1.195 491 P CA 0.353 63.407 63.100 -0.077 0.000 0.768 491 P CB 1.235 32.877 31.700 -0.097 0.000 0.838 492 V N 3.027 122.915 119.914 -0.043 0.000 3.382 492 V HA 0.188 4.306 4.120 -0.004 0.000 0.296 492 V C 0.373 176.452 176.094 -0.025 0.000 1.529 492 V CA 0.283 62.565 62.300 -0.031 0.000 1.048 492 V CB -0.112 31.699 31.823 -0.020 0.000 0.878 492 V HN 0.497 nan 8.190 nan 0.000 0.442 493 R N 0.984 121.467 120.500 -0.028 0.000 2.673 493 R HA 0.407 4.744 4.340 -0.004 0.000 0.281 493 R C -2.125 174.162 176.300 -0.022 0.000 0.991 493 R CA -1.555 54.538 56.100 -0.013 0.000 0.896 493 R CB 1.912 32.212 30.300 0.001 0.000 1.201 493 R HN -0.146 nan 8.270 nan 0.000 0.457 494 P HA -0.036 nan 4.420 nan 0.000 0.236 494 P C -0.170 177.141 177.300 0.019 0.000 1.177 494 P CA 0.491 63.626 63.100 0.058 0.000 0.773 494 P CB 0.442 32.255 31.700 0.189 0.000 0.878 495 L N 0.173 121.330 121.223 -0.111 0.000 2.333 495 L HA 0.519 4.857 4.340 -0.004 0.000 0.280 495 L C -0.585 176.242 176.870 -0.071 0.000 1.004 495 L CA -0.859 53.886 54.840 -0.158 0.000 0.820 495 L CB 1.789 43.591 42.059 -0.429 0.000 1.247 495 L HN -0.243 nan 8.230 nan 0.000 0.416 496 E N 4.651 124.840 120.200 -0.018 0.000 2.234 496 E HA 0.366 4.714 4.350 -0.004 0.000 0.266 496 E C -1.179 175.440 176.600 0.032 0.000 0.877 496 E CA -0.875 55.526 56.400 0.002 0.000 0.758 496 E CB 1.382 31.086 29.700 0.007 0.000 1.170 496 E HN 0.616 nan 8.360 nan 0.000 0.415 497 R N 6.326 126.850 120.500 0.040 0.000 2.207 497 R HA 0.200 4.538 4.340 -0.004 0.000 0.334 497 R C 0.570 176.886 176.300 0.026 0.000 1.013 497 R CA -0.443 55.694 56.100 0.061 0.000 0.858 497 R CB 0.457 30.792 30.300 0.058 0.000 1.094 497 R HN 0.614 nan 8.270 nan 0.000 0.457 498 I N 3.868 124.458 120.570 0.034 0.000 2.270 498 I HA 0.004 4.172 4.170 -0.004 0.000 0.239 498 I C 1.014 177.138 176.117 0.011 0.000 1.080 498 I CA 1.143 62.456 61.300 0.021 0.000 1.383 498 I CB -0.767 37.249 38.000 0.027 0.000 1.097 498 I HN 0.685 nan 8.210 nan 0.000 0.420 499 R N 1.438 121.948 120.500 0.018 0.000 2.728 499 R HA 0.499 4.836 4.340 -0.004 0.000 0.274 499 R C -1.623 174.689 176.300 0.021 0.000 1.030 499 R CA -0.787 55.319 56.100 0.009 0.000 0.876 499 R CB 1.537 31.847 30.300 0.017 0.000 1.259 499 R HN 0.106 nan 8.270 nan 0.000 0.468 500 Q N 1.585 121.394 119.800 0.015 0.000 2.522 500 Q HA 0.269 4.607 4.340 -0.004 0.000 0.285 500 Q C -1.781 174.262 176.000 0.070 0.000 0.982 500 Q CA -0.889 54.937 55.803 0.038 0.000 0.805 500 Q CB 1.818 30.543 28.738 -0.022 0.000 1.457 500 Q HN 0.816 nan 8.270 nan 0.000 0.394 501 H N 0.484 119.552 119.070 -0.003 0.000 2.551 501 H HA 0.609 5.162 4.556 -0.004 0.000 0.321 501 H C -1.198 174.126 175.328 -0.006 0.000 1.028 501 H CA -0.409 55.636 56.048 -0.006 0.000 1.215 501 H CB 1.238 31.001 29.762 0.002 0.000 1.414 501 H HN 0.403 nan 8.280 nan 0.000 0.480 502 V N 5.363 125.018 119.914 -0.432 0.000 2.364 502 V HA 0.093 4.210 4.120 -0.004 0.000 0.272 502 V C 0.081 175.933 176.094 -0.404 0.000 1.036 502 V CA -0.598 61.520 62.300 -0.303 0.000 0.880 502 V CB 1.070 32.771 31.823 -0.204 0.000 0.991 502 V HN 0.802 nan 8.190 nan 0.000 0.460 503 D N 4.804 125.083 120.400 -0.201 0.000 2.499 503 D HA 0.462 5.099 4.640 -0.004 0.000 0.225 503 D C 0.258 176.517 176.300 -0.068 0.000 1.124 503 D CA -0.199 53.737 54.000 -0.106 0.000 0.938 503 D CB 1.105 41.916 40.800 0.020 0.000 1.014 503 D HN 0.672 nan 8.370 nan 0.000 0.517 504 A N 2.422 125.195 122.820 -0.080 0.000 2.388 504 A HA 0.605 4.923 4.320 -0.004 0.000 0.257 504 A C 0.564 178.126 177.584 -0.036 0.000 1.095 504 A CA -0.330 51.673 52.037 -0.057 0.000 0.791 504 A CB 0.477 19.441 19.000 -0.060 0.000 1.029 504 A HN 0.662 nan 8.150 nan 0.000 0.489 505 A N 2.414 125.216 122.820 -0.031 0.000 2.545 505 A HA 0.261 4.578 4.320 -0.004 0.000 0.253 505 A C 0.609 178.182 177.584 -0.019 0.000 1.074 505 A CA 0.164 52.187 52.037 -0.022 0.000 0.760 505 A CB -0.223 18.763 19.000 -0.023 0.000 1.005 505 A HN 0.824 nan 8.150 nan 0.000 0.506 506 D N 0.973 121.366 120.400 -0.013 0.000 2.144 506 D HA -0.059 4.579 4.640 -0.004 0.000 0.199 506 D C 0.110 176.404 176.300 -0.009 0.000 0.984 506 D CA 1.455 55.449 54.000 -0.010 0.000 0.834 506 D CB 0.089 40.886 40.800 -0.006 0.000 0.955 506 D HN 0.626 nan 8.370 nan 0.000 0.465 507 D N 1.320 121.714 120.400 -0.009 0.000 2.210 507 D HA 0.086 4.724 4.640 -0.004 0.000 0.249 507 D C -0.437 175.858 176.300 -0.009 0.000 1.062 507 D CA -0.394 53.601 54.000 -0.008 0.000 0.891 507 D CB 1.108 41.904 40.800 -0.007 0.000 1.186 507 D HN -0.032 nan 8.370 nan 0.000 0.432 508 D N 0.322 120.718 120.400 -0.007 0.000 2.493 508 D HA 0.259 4.896 4.640 -0.004 0.000 0.240 508 D C 1.546 177.840 176.300 -0.009 0.000 1.142 508 D CA 0.615 54.611 54.000 -0.008 0.000 0.872 508 D CB 0.815 41.613 40.800 -0.004 0.000 1.173 508 D HN 0.700 nan 8.370 nan 0.000 0.467 509 G N 1.358 110.151 108.800 -0.011 0.000 2.195 509 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.246 509 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.246 509 G C 0.762 175.653 174.900 -0.015 0.000 0.984 509 G CA 0.129 45.222 45.100 -0.012 0.000 0.633 509 G HN 0.845 nan 8.290 nan 0.000 0.525 510 G N -0.494 108.296 108.800 -0.016 0.000 2.616 510 G HA2 0.524 4.482 3.960 -0.004 0.000 0.268 510 G HA3 0.524 4.482 3.960 -0.004 0.000 0.268 510 G C 0.183 175.067 174.900 -0.027 0.000 1.213 510 G CA 0.670 45.759 45.100 -0.019 0.000 0.926 510 G HN 0.545 nan 8.290 nan 0.000 0.523 511 T N 0.547 115.083 114.554 -0.030 0.000 2.869 511 T HA 0.455 4.803 4.350 -0.004 0.000 0.295 511 T C 0.272 174.949 174.700 -0.038 0.000 0.987 511 T CA 0.253 62.328 62.100 -0.040 0.000 1.109 511 T CB 1.072 69.914 68.868 -0.043 0.000 0.932 511 T HN 0.380 nan 8.240 nan 0.000 0.518 512 T N 3.150 117.676 114.554 -0.046 0.000 2.824 512 T HA 0.537 4.885 4.350 -0.004 0.000 0.280 512 T C -0.126 174.551 174.700 -0.038 0.000 0.995 512 T CA -0.568 61.507 62.100 -0.042 0.000 1.009 512 T CB 1.116 69.957 68.868 -0.045 0.000 0.955 512 T HN 0.501 nan 8.240 nan 0.000 0.452 513 S N 2.245 117.931 115.700 -0.024 0.000 2.607 513 S HA 0.783 5.251 4.470 -0.004 0.000 0.303 513 S C -0.846 173.760 174.600 0.010 0.000 1.086 513 S CA -0.744 57.454 58.200 -0.003 0.000 0.995 513 S CB 1.453 64.660 63.200 0.012 0.000 1.084 513 S HN 0.696 nan 8.310 nan 0.000 0.507 514 I N 1.600 122.198 120.570 0.046 0.000 2.722 514 I HA 0.597 4.764 4.170 -0.004 0.000 0.295 514 I C -1.070 175.111 176.117 0.106 0.000 1.161 514 I CA -0.118 61.224 61.300 0.071 0.000 1.032 514 I CB 2.279 40.339 38.000 0.100 0.000 1.244 514 I HN 0.697 nan 8.210 nan 0.000 0.421 515 T N 5.122 119.749 114.554 0.122 0.000 2.881 515 T HA 0.878 5.226 4.350 -0.004 0.000 0.290 515 T C -1.121 173.658 174.700 0.132 0.000 1.000 515 T CA -0.322 61.852 62.100 0.123 0.000 0.978 515 T CB 1.491 70.416 68.868 0.096 0.000 0.997 515 T HN 0.807 nan 8.240 nan 0.000 0.443 516 A N 3.016 125.922 122.820 0.144 0.000 2.401 516 A HA 0.774 5.092 4.320 -0.004 0.000 0.310 516 A C -0.021 177.633 177.584 0.116 0.000 1.075 516 A CA -0.863 51.263 52.037 0.147 0.000 0.746 516 A CB 1.665 20.822 19.000 0.262 0.000 1.277 516 A HN 0.827 nan 8.150 nan 0.000 0.425 517 T N 1.916 116.525 114.554 0.091 0.000 2.733 517 T HA 0.537 4.885 4.350 -0.004 0.000 0.294 517 T C 0.141 174.890 174.700 0.081 0.000 0.956 517 T CA -0.144 61.999 62.100 0.072 0.000 0.987 517 T CB 0.336 69.234 68.868 0.051 0.000 0.920 517 T HN 1.312 nan 8.240 nan 0.000 0.470 518 V N 1.119 121.083 119.914 0.084 0.000 3.126 518 V HA 0.741 4.858 4.120 -0.004 0.000 0.314 518 V C -0.858 175.275 176.094 0.065 0.000 1.138 518 V CA -1.314 61.036 62.300 0.084 0.000 1.034 518 V CB 2.077 33.964 31.823 0.107 0.000 1.075 518 V HN 0.629 nan 8.190 nan 0.000 0.442 519 K N 2.013 122.447 120.400 0.057 0.000 2.292 519 K HA 0.652 4.969 4.320 -0.004 0.000 0.257 519 K C -1.501 175.143 176.600 0.073 0.000 0.940 519 K CA -0.716 55.603 56.287 0.054 0.000 0.811 519 K CB 1.928 34.450 32.500 0.037 0.000 1.120 519 K HN 0.543 nan 8.250 nan 0.000 0.428 520 I N 3.647 124.274 120.570 0.094 0.000 2.354 520 I HA 0.119 4.287 4.170 -0.004 0.000 0.286 520 I C 0.063 176.240 176.117 0.100 0.000 1.007 520 I CA -0.636 60.753 61.300 0.148 0.000 1.167 520 I CB 0.760 38.863 38.000 0.173 0.000 1.320 520 I HN 0.695 nan 8.210 nan 0.000 0.458 521 N N 5.648 124.406 118.700 0.097 0.000 2.698 521 N HA -0.237 4.501 4.740 -0.004 0.000 0.258 521 N C 1.204 176.737 175.510 0.039 0.000 0.978 521 N CA 1.186 54.271 53.050 0.059 0.000 0.777 521 N CB -0.598 37.921 38.487 0.053 0.000 0.907 521 N HN 1.135 nan 8.380 nan 0.000 0.543 522 G N -2.749 106.072 108.800 0.036 0.000 2.217 522 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.246 522 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.246 522 G C 0.037 174.953 174.900 0.027 0.000 0.990 522 G CA 0.236 45.351 45.100 0.026 0.000 0.627 522 G HN 0.435 nan 8.290 nan 0.000 0.522 523 V N 1.839 121.773 119.914 0.033 0.000 2.364 523 V HA 0.457 4.575 4.120 -0.004 0.000 0.272 523 V C 0.671 176.786 176.094 0.035 0.000 1.036 523 V CA -0.508 61.809 62.300 0.029 0.000 0.880 523 V CB 1.596 33.434 31.823 0.026 0.000 0.991 523 V HN 0.438 nan 8.190 nan 0.000 0.460 524 E N 3.715 123.932 120.200 0.029 0.000 2.344 524 E HA 0.352 4.700 4.350 -0.004 0.000 0.270 524 E C -0.161 176.459 176.600 0.034 0.000 1.021 524 E CA 0.003 56.423 56.400 0.033 0.000 0.887 524 E CB 0.873 30.588 29.700 0.026 0.000 0.997 524 E HN 0.846 nan 8.360 nan 0.000 0.429 525 T N 2.638 117.218 114.554 0.043 0.000 2.894 525 T HA 0.246 4.594 4.350 -0.004 0.000 0.309 525 T C -1.209 173.521 174.700 0.050 0.000 1.208 525 T CA -0.993 61.132 62.100 0.042 0.000 1.016 525 T CB 1.596 70.489 68.868 0.041 0.000 1.192 525 T HN 0.349 nan 8.240 nan 0.000 0.491 526 E N 2.731 122.956 120.200 0.043 0.000 2.197 526 E HA 0.512 4.860 4.350 -0.004 0.000 0.281 526 E C -0.042 176.589 176.600 0.052 0.000 0.995 526 E CA -0.508 55.922 56.400 0.050 0.000 0.808 526 E CB 1.639 31.363 29.700 0.039 0.000 1.093 526 E HN 0.772 nan 8.360 nan 0.000 0.394 527 I N -1.431 119.180 120.570 0.068 0.000 2.740 527 I HA 0.717 4.885 4.170 -0.004 0.000 0.303 527 I C -0.364 175.798 176.117 0.076 0.000 1.044 527 I CA -0.719 60.617 61.300 0.060 0.000 1.064 527 I CB 2.384 40.413 38.000 0.047 0.000 1.249 527 I HN 0.234 nan 8.210 nan 0.000 0.433 528 S N 2.374 118.111 115.700 0.062 0.000 2.537 528 S HA 0.926 5.394 4.470 -0.004 0.000 0.270 528 S C -0.745 173.894 174.600 0.065 0.000 1.142 528 S CA -0.026 58.217 58.200 0.072 0.000 0.870 528 S CB 1.837 65.073 63.200 0.059 0.000 1.112 528 S HN 1.364 nan 8.310 nan 0.000 0.466 529 G N 1.313 110.155 108.800 0.071 0.000 2.623 529 G HA2 0.632 4.589 3.960 -0.004 0.000 0.290 529 G HA3 0.632 4.589 3.960 -0.004 0.000 0.290 529 G C -1.635 173.274 174.900 0.015 0.000 1.437 529 G CA -0.469 44.670 45.100 0.064 0.000 0.798 529 G HN 0.790 nan 8.290 nan 0.000 0.488 530 S N -1.633 114.024 115.700 -0.072 0.000 2.570 530 S HA 0.971 5.439 4.470 -0.004 0.000 0.286 530 S C 0.180 174.592 174.600 -0.312 0.000 1.099 530 S CA 0.036 58.156 58.200 -0.132 0.000 0.913 530 S CB 1.977 65.111 63.200 -0.109 0.000 1.085 530 S HN 1.738 nan 8.310 nan 0.000 0.480 531 G N 1.268 109.940 108.800 -0.214 0.000 2.494 531 G HA2 0.303 4.261 3.960 -0.004 0.000 0.308 531 G HA3 0.303 4.261 3.960 -0.004 0.000 0.308 531 G C -0.528 174.305 174.900 -0.112 0.000 1.263 531 G CA -0.585 44.374 45.100 -0.235 0.000 0.840 531 G HN 0.584 nan 8.290 nan 0.000 0.479 532 N N -0.247 118.407 118.700 -0.077 0.000 2.398 532 N HA 0.386 5.123 4.740 -0.004 0.000 0.188 532 N C 0.670 176.153 175.510 -0.045 0.000 1.122 532 N CA 0.923 53.943 53.050 -0.051 0.000 0.866 532 N CB 0.784 39.251 38.487 -0.035 0.000 0.970 532 N HN 1.124 nan 8.380 nan 0.000 0.462 533 G N -0.558 108.213 108.800 -0.048 0.000 2.550 533 G HA2 0.342 4.300 3.960 -0.004 0.000 0.293 533 G HA3 0.342 4.300 3.960 -0.004 0.000 0.293 533 G C -2.577 172.297 174.900 -0.043 0.000 1.402 533 G CA -0.863 44.206 45.100 -0.051 0.000 0.784 533 G HN -0.126 nan 8.290 nan 0.000 0.482 534 P HA -0.019 nan 4.420 nan 0.000 0.219 534 P C 1.950 179.248 177.300 -0.004 0.000 1.150 534 P CA 0.511 63.587 63.100 -0.041 0.000 0.814 534 P CB 0.584 32.239 31.700 -0.076 0.000 0.787 535 L N -0.345 120.855 121.223 -0.037 0.000 2.072 535 L HA -0.035 4.303 4.340 -0.004 0.000 0.205 535 L C 2.570 179.485 176.870 0.074 0.000 1.079 535 L CA 1.636 56.478 54.840 0.003 0.000 0.752 535 L CB -0.853 41.133 42.059 -0.122 0.000 0.906 535 L HN -0.109 nan 8.230 nan 0.000 0.436 536 A N -0.108 122.735 122.820 0.039 0.000 1.883 536 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 536 A C 2.442 180.122 177.584 0.161 0.000 1.186 536 A CA 1.813 53.914 52.037 0.108 0.000 0.624 536 A CB -1.079 17.951 19.000 0.050 0.000 0.822 536 A HN 0.565 nan 8.150 nan 0.000 0.444 537 A N -1.273 121.590 122.820 0.071 0.000 1.883 537 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 537 A C 2.062 179.756 177.584 0.183 0.000 1.186 537 A CA 1.815 53.895 52.037 0.072 0.000 0.624 537 A CB -0.750 18.271 19.000 0.036 0.000 0.822 537 A HN 0.663 nan 8.150 nan 0.000 0.444 538 F N 0.549 120.513 119.950 0.024 0.000 2.186 538 F HA -0.120 4.404 4.527 -0.004 0.000 0.299 538 F C 2.388 178.215 175.800 0.045 0.000 1.090 538 F CA 1.702 59.716 58.000 0.024 0.000 1.307 538 F CB -0.299 38.697 39.000 -0.007 0.000 1.019 538 F HN 0.134 nan 8.300 nan 0.000 0.489 539 V N -0.662 119.281 119.914 0.048 0.000 2.548 539 V HA -0.220 3.898 4.120 -0.004 0.000 0.249 539 V C 2.347 178.400 176.094 -0.068 0.000 1.055 539 V CA 2.136 64.385 62.300 -0.084 0.000 1.065 539 V CB -0.914 30.884 31.823 -0.042 0.000 0.681 539 V HN 0.432 nan 8.190 nan 0.000 0.462 540 H N 0.702 119.742 119.070 -0.051 0.000 2.353 540 H HA -0.043 4.511 4.556 -0.004 0.000 0.300 540 H C 2.511 177.808 175.328 -0.052 0.000 1.090 540 H CA 1.770 57.794 56.048 -0.038 0.000 1.327 540 H CB -0.130 29.623 29.762 -0.015 0.000 1.383 540 H HN 0.611 nan 8.280 nan 0.000 0.508 541 A N 1.116 123.971 122.820 0.058 0.000 1.902 541 A HA -0.131 4.186 4.320 -0.004 0.000 0.217 541 A C 2.596 180.136 177.584 -0.072 0.000 1.181 541 A CA 1.051 53.086 52.037 -0.002 0.000 0.623 541 A CB -0.802 18.211 19.000 0.022 0.000 0.818 541 A HN 0.263 nan 8.150 nan 0.000 0.443 542 L N -0.908 120.208 121.223 -0.179 0.000 2.141 542 L HA -0.139 4.198 4.340 -0.004 0.000 0.209 542 L C 3.024 179.884 176.870 -0.016 0.000 1.094 542 L CA 0.813 55.581 54.840 -0.119 0.000 0.763 542 L CB -0.445 41.472 42.059 -0.237 0.000 0.908 542 L HN 0.430 nan 8.230 nan 0.000 0.437 543 A N -0.174 122.611 122.820 -0.059 0.000 1.972 543 A HA -0.230 4.088 4.320 -0.004 0.000 0.219 543 A C 1.841 179.390 177.584 -0.058 0.000 1.169 543 A CA 1.849 53.847 52.037 -0.064 0.000 0.635 543 A CB -0.447 18.488 19.000 -0.109 0.000 0.810 543 A HN 0.357 nan 8.150 nan 0.000 0.446 544 D N -0.408 119.969 120.400 -0.039 0.000 2.263 544 D HA -0.089 4.548 4.640 -0.004 0.000 0.208 544 D C 1.599 177.866 176.300 -0.054 0.000 0.971 544 D CA 1.724 55.703 54.000 -0.035 0.000 0.867 544 D CB -0.125 40.668 40.800 -0.011 0.000 0.929 544 D HN 0.515 nan 8.370 nan 0.000 0.492 545 V N -4.019 115.859 119.914 -0.060 0.000 3.214 545 V HA 0.623 4.740 4.120 -0.004 0.000 0.330 545 V C 1.196 177.106 176.094 -0.306 0.000 1.403 545 V CA 0.185 62.418 62.300 -0.111 0.000 1.143 545 V CB 0.207 32.018 31.823 -0.020 0.000 1.098 545 V HN 0.150 nan 8.190 nan 0.000 0.463 546 G N 0.427 109.068 108.800 -0.266 0.000 2.141 546 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.231 546 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.231 546 G C -0.332 174.312 174.900 -0.428 0.000 0.984 546 G CA 0.097 44.983 45.100 -0.357 0.000 0.660 546 G HN 0.565 nan 8.290 nan 0.000 0.525 547 F N 1.528 121.429 119.950 -0.082 0.000 2.325 547 F HA 0.477 5.001 4.527 -0.004 0.000 0.369 547 F C 0.154 175.891 175.800 -0.106 0.000 1.095 547 F CA -0.977 56.969 58.000 -0.090 0.000 1.082 547 F CB 1.480 40.415 39.000 -0.107 0.000 1.289 547 F HN 0.052 nan 8.300 nan 0.000 0.462 548 D N 3.731 124.170 120.400 0.065 0.000 2.396 548 D HA 0.342 4.980 4.640 -0.004 0.000 0.225 548 D C -1.026 175.269 176.300 -0.008 0.000 1.121 548 D CA -0.183 53.813 54.000 -0.007 0.000 0.853 548 D CB 1.232 42.012 40.800 -0.034 0.000 1.043 548 D HN 0.161 nan 8.370 nan 0.000 0.500 549 V N 3.641 123.533 119.914 -0.036 0.000 2.293 549 V HA 0.597 4.715 4.120 -0.004 0.000 0.275 549 V C 0.351 176.413 176.094 -0.054 0.000 1.021 549 V CA -1.001 61.275 62.300 -0.040 0.000 0.815 549 V CB 0.892 32.686 31.823 -0.048 0.000 1.025 549 V HN 0.745 nan 8.190 nan 0.000 0.448 550 A N 5.535 128.325 122.820 -0.050 0.000 2.316 550 A HA 0.653 4.970 4.320 -0.004 0.000 0.311 550 A C -0.119 177.432 177.584 -0.055 0.000 1.339 550 A CA -0.341 51.664 52.037 -0.053 0.000 0.960 550 A CB 0.411 19.384 19.000 -0.046 0.000 1.152 550 A HN 0.613 nan 8.150 nan 0.000 0.547 551 V N 4.080 123.963 119.914 -0.050 0.000 2.555 551 V HA 0.038 4.156 4.120 -0.004 0.000 0.286 551 V C 0.882 176.940 176.094 -0.060 0.000 1.044 551 V CA -0.025 62.242 62.300 -0.055 0.000 1.026 551 V CB 1.074 32.876 31.823 -0.034 0.000 0.981 551 V HN 0.854 nan 8.190 nan 0.000 0.480 552 L N 2.591 123.756 121.223 -0.096 0.000 2.470 552 L HA 0.468 4.806 4.340 -0.004 0.000 0.219 552 L C 0.488 177.316 176.870 -0.070 0.000 1.071 552 L CA 1.085 55.873 54.840 -0.087 0.000 0.850 552 L CB -0.390 41.592 42.059 -0.129 0.000 1.040 552 L HN 0.760 nan 8.230 nan 0.000 0.475 553 D N -2.475 117.867 120.400 -0.096 0.000 2.694 553 D HA 0.291 4.928 4.640 -0.004 0.000 0.260 553 D C -1.872 174.434 176.300 0.010 0.000 1.250 553 D CA -0.355 53.615 54.000 -0.051 0.000 0.763 553 D CB 1.728 42.559 40.800 0.052 0.000 1.311 553 D HN -0.196 nan 8.370 nan 0.000 0.420 554 Y N 1.161 121.311 120.300 -0.249 0.000 2.480 554 Y HA 0.592 5.139 4.550 -0.004 0.000 0.329 554 Y C -2.256 173.419 175.900 -0.375 0.000 1.127 554 Y CA -0.521 57.510 58.100 -0.115 0.000 1.037 554 Y CB 0.855 39.276 38.460 -0.065 0.000 1.320 554 Y HN 0.363 nan 8.280 nan 0.000 0.446 555 Y N 3.293 123.297 120.300 -0.494 0.000 2.524 555 Y HA 0.628 5.175 4.550 -0.004 0.000 0.347 555 Y C -0.644 175.043 175.900 -0.354 0.000 1.005 555 Y CA -1.003 56.843 58.100 -0.422 0.000 1.025 555 Y CB 2.645 41.096 38.460 -0.015 0.000 1.275 555 Y HN 0.698 nan 8.280 nan 0.000 0.460 556 E N 1.060 121.214 120.200 -0.077 0.000 2.366 556 E HA 0.524 4.872 4.350 -0.004 0.000 0.278 556 E C -1.897 174.795 176.600 0.154 0.000 0.923 556 E CA -0.790 55.636 56.400 0.043 0.000 0.761 556 E CB 2.075 31.799 29.700 0.040 0.000 1.231 556 E HN 0.800 nan 8.360 nan 0.000 0.443 557 H N 0.107 119.254 119.070 0.129 0.000 3.037 557 H HA 0.726 5.280 4.556 -0.004 0.000 0.355 557 H C -1.358 174.010 175.328 0.065 0.000 1.263 557 H CA -0.714 55.389 56.048 0.091 0.000 1.129 557 H CB 0.948 30.765 29.762 0.092 0.000 1.861 557 H HN 0.480 nan 8.280 nan 0.000 0.546 558 A N 1.897 124.836 122.820 0.198 0.000 2.407 558 A HA 0.306 4.624 4.320 -0.004 0.000 0.248 558 A C 0.709 178.426 177.584 0.222 0.000 1.082 558 A CA -0.466 51.645 52.037 0.124 0.000 0.785 558 A CB -0.020 19.035 19.000 0.093 0.000 1.020 558 A HN 0.875 nan 8.150 nan 0.000 0.489 559 M N 1.378 121.040 119.600 0.104 0.000 2.502 559 M HA 0.087 4.565 4.480 -0.004 0.000 0.243 559 M C 0.544 176.880 176.300 0.059 0.000 1.130 559 M CA 0.796 56.165 55.300 0.115 0.000 1.055 559 M CB -0.171 32.462 32.600 0.055 0.000 1.457 559 M HN 0.905 nan 8.290 nan 0.000 0.488 560 S N -1.143 114.583 115.700 0.044 0.000 2.703 560 S HA 0.761 5.228 4.470 -0.004 0.000 0.273 560 S C -0.712 173.900 174.600 0.019 0.000 1.178 560 S CA -0.948 57.262 58.200 0.018 0.000 0.838 560 S CB 0.975 64.175 63.200 -0.000 0.000 1.178 560 S HN 0.130 nan 8.310 nan 0.000 0.494 561 A N -0.004 122.820 122.820 0.007 0.000 2.386 561 A HA 0.767 5.084 4.320 -0.004 0.000 0.246 561 A C 1.063 178.651 177.584 0.007 0.000 1.089 561 A CA 0.358 52.400 52.037 0.008 0.000 0.790 561 A CB -1.019 17.982 19.000 0.001 0.000 1.042 561 A HN 2.733 nan 8.150 nan 0.000 0.497 562 G N 0.417 109.222 108.800 0.008 0.000 2.697 562 G HA2 0.121 4.079 3.960 -0.004 0.000 0.686 562 G HA3 0.121 4.079 3.960 -0.004 0.000 0.686 562 G C -0.217 174.688 174.900 0.008 0.000 1.179 562 G CA 0.532 45.635 45.100 0.006 0.000 0.765 562 G HN 1.549 nan 8.290 nan 0.000 0.649 563 D N -0.372 120.032 120.400 0.007 0.000 2.312 563 D HA -0.023 4.615 4.640 -0.004 0.000 0.211 563 D C 1.434 177.737 176.300 0.005 0.000 0.964 563 D CA 1.514 55.518 54.000 0.007 0.000 0.877 563 D CB 0.117 40.920 40.800 0.006 0.000 0.924 563 D HN 0.545 nan 8.370 nan 0.000 0.515 564 D N 0.386 120.787 120.400 0.003 0.000 2.328 564 D HA 0.143 4.781 4.640 -0.004 0.000 0.221 564 D C 0.630 176.931 176.300 0.000 0.000 1.072 564 D CA -0.343 53.657 54.000 0.001 0.000 0.850 564 D CB -0.450 40.349 40.800 -0.001 0.000 0.922 564 D HN 0.306 nan 8.370 nan 0.000 0.516 565 A N 0.579 123.401 122.820 0.004 0.000 2.448 565 A HA 0.132 4.449 4.320 -0.004 0.000 0.239 565 A C 0.711 178.294 177.584 -0.000 0.000 1.080 565 A CA -0.198 51.841 52.037 0.005 0.000 0.779 565 A CB 0.292 19.300 19.000 0.013 0.000 1.026 565 A HN 0.123 nan 8.150 nan 0.000 0.499 566 Q N -0.245 119.554 119.800 -0.003 0.000 2.340 566 Q HA 0.464 4.802 4.340 -0.004 0.000 0.249 566 Q C 0.056 176.039 176.000 -0.027 0.000 0.957 566 Q CA 0.245 56.040 55.803 -0.014 0.000 0.882 566 Q CB 1.312 30.043 28.738 -0.012 0.000 1.235 566 Q HN 0.786 nan 8.270 nan 0.000 0.439 567 A N 1.007 123.799 122.820 -0.048 0.000 2.305 567 A HA 0.707 5.024 4.320 -0.004 0.000 0.322 567 A C -0.693 176.794 177.584 -0.162 0.000 1.187 567 A CA -0.432 51.551 52.037 -0.089 0.000 0.825 567 A CB 0.998 19.968 19.000 -0.050 0.000 1.164 567 A HN 0.674 nan 8.150 nan 0.000 0.498 568 A N 1.460 124.087 122.820 -0.321 0.000 2.276 568 A HA 0.741 5.058 4.320 -0.004 0.000 0.316 568 A C 0.194 177.480 177.584 -0.496 0.000 1.229 568 A CA 0.154 51.924 52.037 -0.444 0.000 0.851 568 A CB 0.512 19.195 19.000 -0.529 0.000 1.165 568 A HN 2.046 nan 8.150 nan 0.000 0.513 569 A N 1.989 124.534 122.820 -0.459 0.000 2.355 569 A HA 0.830 5.148 4.320 -0.004 0.000 0.324 569 A C -1.399 175.927 177.584 -0.429 0.000 1.117 569 A CA -0.433 51.448 52.037 -0.261 0.000 0.785 569 A CB 0.791 19.823 19.000 0.052 0.000 1.254 569 A HN 0.805 nan 8.150 nan 0.000 0.453 570 Y N 0.270 120.707 120.300 0.228 0.000 2.386 570 Y HA 0.540 5.087 4.550 -0.004 0.000 0.334 570 Y C -0.366 175.836 175.900 0.504 0.000 1.002 570 Y CA -0.826 57.499 58.100 0.374 0.000 1.068 570 Y CB 2.371 41.059 38.460 0.379 0.000 1.203 570 Y HN 0.387 nan 8.280 nan 0.000 0.443 571 V N 2.972 123.220 119.914 0.557 0.000 2.531 571 V HA 0.323 4.441 4.120 -0.004 0.000 0.301 571 V C -0.540 175.533 176.094 -0.035 0.000 1.034 571 V CA -0.994 61.483 62.300 0.295 0.000 0.865 571 V CB 1.844 33.790 31.823 0.205 0.000 0.995 571 V HN 0.767 nan 8.190 nan 0.000 0.424 572 E N 3.079 122.965 120.200 -0.524 0.000 2.197 572 E HA 0.760 5.108 4.350 -0.004 0.000 0.281 572 E C -0.564 175.788 176.600 -0.413 0.000 0.995 572 E CA -0.309 55.507 56.400 -0.974 0.000 0.808 572 E CB 1.666 30.458 29.700 -1.513 0.000 1.093 572 E HN 0.884 nan 8.360 nan 0.000 0.394 573 A N 2.906 125.543 122.820 -0.306 0.000 2.587 573 A HA 0.425 4.743 4.320 -0.004 0.000 0.293 573 A C -1.112 176.405 177.584 -0.112 0.000 1.087 573 A CA -0.652 51.291 52.037 -0.157 0.000 0.692 573 A CB 2.083 21.030 19.000 -0.088 0.000 1.291 573 A HN 0.437 nan 8.150 nan 0.000 0.407 574 S N 0.659 116.314 115.700 -0.075 0.000 2.410 574 S HA 0.532 5.000 4.470 -0.004 0.000 0.304 574 S C -0.671 173.911 174.600 -0.030 0.000 1.095 574 S CA -0.327 57.846 58.200 -0.045 0.000 1.089 574 S CB -0.224 62.954 63.200 -0.037 0.000 0.968 574 S HN 0.800 nan 8.310 nan 0.000 0.480 575 V N 5.492 125.397 119.914 -0.015 0.000 2.435 575 V HA 0.488 4.606 4.120 -0.004 0.000 0.290 575 V C 0.155 176.259 176.094 0.017 0.000 1.030 575 V CA -0.549 61.754 62.300 0.005 0.000 0.881 575 V CB 1.859 33.692 31.823 0.016 0.000 0.983 575 V HN 0.852 nan 8.190 nan 0.000 0.445 576 T N 6.310 120.877 114.554 0.021 0.000 2.815 576 T HA 0.592 4.939 4.350 -0.004 0.000 0.289 576 T C -0.310 174.407 174.700 0.029 0.000 1.000 576 T CA -0.137 61.971 62.100 0.014 0.000 0.958 576 T CB 0.766 69.628 68.868 -0.009 0.000 0.944 576 T HN 0.381 nan 8.240 nan 0.000 0.442 577 I N 3.129 123.718 120.570 0.032 0.000 2.312 577 I HA 0.513 4.680 4.170 -0.004 0.000 0.290 577 I C 0.990 177.061 176.117 -0.077 0.000 1.008 577 I CA -0.897 60.407 61.300 0.007 0.000 1.226 577 I CB 1.192 39.253 38.000 0.101 0.000 1.371 577 I HN 0.668 nan 8.210 nan 0.000 0.468 615 S N -0.112 115.586 115.700 -0.003 0.000 3.425 615 S HA -0.099 4.369 4.470 -0.004 0.000 0.377 615 S C 0.781 175.382 174.600 0.000 0.000 0.989 615 S CA 1.305 59.503 58.200 -0.004 0.000 1.183 615 S CB -2.223 60.974 63.200 -0.006 0.000 0.908 615 S HN 1.606 nan 8.310 nan 0.000 0.472 616 K N 0.675 121.078 120.400 0.006 0.000 2.379 616 K HA 0.475 4.792 4.320 -0.004 0.000 0.284 616 K C 0.284 176.888 176.600 0.006 0.000 1.044 616 K CA 0.050 56.344 56.287 0.012 0.000 0.974 616 K CB 0.065 32.577 32.500 0.019 0.000 0.962 616 K HN 0.339 nan 8.250 nan 0.000 0.474 617 T N 2.102 116.663 114.554 0.012 0.000 2.729 617 T HA 0.483 4.831 4.350 -0.004 0.000 0.296 617 T C 0.224 174.936 174.700 0.020 0.000 0.928 617 T CA -0.120 61.978 62.100 -0.003 0.000 1.045 617 T CB -0.024 68.851 68.868 0.012 0.000 0.902 617 T HN 0.888 nan 8.240 nan 0.000 0.500 618 V N 0.468 120.367 119.914 -0.024 0.000 3.114 618 V HA 0.779 4.897 4.120 -0.004 0.000 0.308 618 V C -1.638 174.444 176.094 -0.020 0.000 1.168 618 V CA -1.636 60.699 62.300 0.059 0.000 1.015 618 V CB 1.686 33.551 31.823 0.069 0.000 1.050 618 V HN 0.844 nan 8.190 nan 0.000 0.433 619 W N 0.667 122.078 121.300 0.186 0.000 2.512 619 W HA 0.831 5.489 4.660 -0.004 0.000 0.335 619 W C 0.584 177.236 176.519 0.222 0.000 1.088 619 W CA 0.105 57.566 57.345 0.194 0.000 1.236 619 W CB 2.213 31.774 29.460 0.169 0.000 1.307 619 W HN 1.059 nan 8.180 nan 0.000 0.567 620 G N 0.644 109.691 108.800 0.412 0.000 2.481 620 G HA2 0.695 4.653 3.960 -0.004 0.000 0.315 620 G HA3 0.695 4.653 3.960 -0.004 0.000 0.315 620 G C -1.974 173.070 174.900 0.241 0.000 1.231 620 G CA -0.756 44.522 45.100 0.298 0.000 0.968 620 G HN 0.296 nan 8.290 nan 0.000 0.482 621 V N 0.060 120.033 119.914 0.099 0.000 2.588 621 V HA 0.861 4.978 4.120 -0.004 0.000 0.304 621 V C 0.413 176.469 176.094 -0.064 0.000 1.042 621 V CA -0.410 61.855 62.300 -0.058 0.000 0.877 621 V CB 1.822 33.563 31.823 -0.136 0.000 0.996 621 V HN 1.121 nan 8.190 nan 0.000 0.425 622 G N 3.998 112.720 108.800 -0.130 0.000 2.617 622 G HA2 0.812 4.770 3.960 -0.004 0.000 0.306 622 G HA3 0.812 4.770 3.960 -0.004 0.000 0.306 622 G C -1.346 173.480 174.900 -0.123 0.000 1.360 622 G CA -0.523 44.524 45.100 -0.088 0.000 0.983 622 G HN 0.588 nan 8.290 nan 0.000 0.496 623 I N 1.171 121.702 120.570 -0.064 0.000 2.466 623 I HA 0.713 4.881 4.170 -0.004 0.000 0.289 623 I C 0.049 176.145 176.117 -0.035 0.000 1.026 623 I CA -0.739 60.529 61.300 -0.052 0.000 1.078 623 I CB 2.123 40.127 38.000 0.006 0.000 1.249 623 I HN 0.708 nan 8.210 nan 0.000 0.429 624 A N 7.421 130.216 122.820 -0.042 0.000 2.612 624 A HA 0.730 5.047 4.320 -0.004 0.000 0.293 624 A C -2.574 174.993 177.584 -0.028 0.000 1.075 624 A CA -0.971 51.047 52.037 -0.032 0.000 0.680 624 A CB 1.585 20.560 19.000 -0.043 0.000 1.279 624 A HN 0.446 nan 8.150 nan 0.000 0.411 625 P HA 0.026 nan 4.420 nan 0.000 0.236 625 P C 0.566 177.855 177.300 -0.019 0.000 1.177 625 P CA 0.900 63.990 63.100 -0.017 0.000 0.773 625 P CB 0.316 32.009 31.700 -0.012 0.000 0.878 626 S N -0.406 115.278 115.700 -0.026 0.000 2.442 626 S HA 0.318 4.786 4.470 -0.004 0.000 0.297 626 S C 1.266 175.850 174.600 -0.027 0.000 1.131 626 S CA -0.725 57.458 58.200 -0.028 0.000 1.092 626 S CB 0.117 63.294 63.200 -0.038 0.000 0.998 626 S HN -0.166 nan 8.310 nan 0.000 0.478 627 I N 4.104 124.666 120.570 -0.013 0.000 2.248 627 I HA -0.218 3.950 4.170 -0.004 0.000 0.248 627 I C 2.349 178.463 176.117 -0.005 0.000 1.107 627 I CA 1.579 62.882 61.300 0.004 0.000 1.373 627 I CB -0.425 37.589 38.000 0.023 0.000 1.055 627 I HN 0.678 nan 8.210 nan 0.000 0.418 628 T N -0.495 114.041 114.554 -0.031 0.000 2.701 628 T HA -0.158 4.190 4.350 -0.004 0.000 0.263 628 T C 1.851 176.498 174.700 -0.088 0.000 1.040 628 T CA 2.036 64.100 62.100 -0.060 0.000 1.147 628 T CB -0.509 68.314 68.868 -0.074 0.000 0.865 628 T HN 0.351 nan 8.240 nan 0.000 0.426 629 T N 2.040 116.541 114.554 -0.089 0.000 2.867 629 T HA 0.072 4.419 4.350 -0.004 0.000 0.268 629 T C 2.419 177.058 174.700 -0.102 0.000 1.057 629 T CA 0.935 62.965 62.100 -0.117 0.000 1.136 629 T CB -0.512 68.299 68.868 -0.094 0.000 0.874 629 T HN 0.421 nan 8.240 nan 0.000 0.466 630 A N 2.051 124.831 122.820 -0.066 0.000 1.933 630 A HA -0.121 4.197 4.320 -0.004 0.000 0.218 630 A C 2.603 180.164 177.584 -0.039 0.000 1.175 630 A CA 2.128 54.131 52.037 -0.057 0.000 0.628 630 A CB -0.935 18.033 19.000 -0.054 0.000 0.814 630 A HN 0.601 nan 8.150 nan 0.000 0.444 631 S N 0.045 115.736 115.700 -0.015 0.000 2.383 631 S HA -0.090 4.378 4.470 -0.004 0.000 0.227 631 S C 1.903 176.482 174.600 -0.034 0.000 1.026 631 S CA 1.392 59.604 58.200 0.021 0.000 0.981 631 S CB -0.721 62.472 63.200 -0.011 0.000 0.818 631 S HN 0.471 nan 8.310 nan 0.000 0.472 632 L N 0.671 121.807 121.223 -0.145 0.000 2.056 632 L HA -0.008 4.330 4.340 -0.004 0.000 0.207 632 L C 3.155 179.924 176.870 -0.168 0.000 1.078 632 L CA 1.402 56.057 54.840 -0.309 0.000 0.749 632 L CB -0.560 41.134 42.059 -0.608 0.000 0.901 632 L HN 0.286 nan 8.230 nan 0.000 0.433 633 R N 0.194 120.624 120.500 -0.117 0.000 2.096 633 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 633 R C 2.470 178.773 176.300 0.005 0.000 1.127 633 R CA 1.331 57.399 56.100 -0.052 0.000 0.968 633 R CB -0.480 29.787 30.300 -0.055 0.000 0.861 633 R HN 0.363 nan 8.270 nan 0.000 0.440 634 A N 0.639 123.469 122.820 0.018 0.000 1.902 634 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 634 A C 2.346 179.993 177.584 0.105 0.000 1.181 634 A CA 1.322 53.398 52.037 0.065 0.000 0.623 634 A CB -0.507 18.550 19.000 0.096 0.000 0.818 634 A HN 0.111 nan 8.150 nan 0.000 0.443 635 V N -0.253 119.738 119.914 0.129 0.000 2.287 635 V HA -0.259 3.858 4.120 -0.004 0.000 0.248 635 V C 2.582 178.749 176.094 0.120 0.000 1.053 635 V CA 2.097 64.492 62.300 0.160 0.000 1.027 635 V CB -0.888 31.113 31.823 0.298 0.000 0.646 635 V HN 0.377 nan 8.190 nan 0.000 0.447 636 V N -0.176 119.837 119.914 0.164 0.000 2.332 636 V HA -0.281 3.836 4.120 -0.004 0.000 0.248 636 V C 2.693 178.782 176.094 -0.008 0.000 1.055 636 V CA 2.423 64.759 62.300 0.061 0.000 1.038 636 V CB -0.793 31.076 31.823 0.078 0.000 0.651 636 V HN 0.650 nan 8.190 nan 0.000 0.450 637 S N -0.130 115.584 115.700 0.024 0.000 2.368 637 S HA -0.190 4.277 4.470 -0.004 0.000 0.225 637 S C 2.131 176.758 174.600 0.045 0.000 1.030 637 S CA 1.676 59.892 58.200 0.027 0.000 0.999 637 S CB -0.327 62.909 63.200 0.060 0.000 0.844 637 S HN 0.615 nan 8.310 nan 0.000 0.459 638 A N 0.983 123.844 122.820 0.069 0.000 1.877 638 A HA -0.014 4.303 4.320 -0.004 0.000 0.216 638 A C 2.380 179.963 177.584 -0.002 0.000 1.186 638 A CA 1.894 53.969 52.037 0.064 0.000 0.620 638 A CB -1.230 17.802 19.000 0.054 0.000 0.822 638 A HN 0.469 nan 8.150 nan 0.000 0.443 639 V N 1.115 120.995 119.914 -0.058 0.000 2.287 639 V HA -0.298 3.820 4.120 -0.004 0.000 0.248 639 V C 2.300 178.327 176.094 -0.111 0.000 1.053 639 V CA 2.265 64.488 62.300 -0.128 0.000 1.027 639 V CB -1.019 30.604 31.823 -0.334 0.000 0.646 639 V HN 0.563 nan 8.190 nan 0.000 0.447 640 N N -0.046 118.587 118.700 -0.112 0.000 2.188 640 N HA -0.104 4.634 4.740 -0.004 0.000 0.184 640 N C 1.931 177.399 175.510 -0.070 0.000 1.018 640 N CA 1.027 54.022 53.050 -0.092 0.000 0.858 640 N CB -0.364 38.067 38.487 -0.094 0.000 0.989 640 N HN 0.444 nan 8.380 nan 0.000 0.426 641 R N 0.725 121.189 120.500 -0.060 0.000 2.096 641 R HA 0.033 4.371 4.340 -0.004 0.000 0.235 641 R C 1.856 178.142 176.300 -0.023 0.000 1.127 641 R CA 1.042 57.105 56.100 -0.061 0.000 0.968 641 R CB -0.352 29.935 30.300 -0.021 0.000 0.861 641 R HN 0.184 nan 8.270 nan 0.000 0.440 642 A N 0.881 123.698 122.820 -0.004 0.000 2.121 642 A HA 0.126 4.443 4.320 -0.004 0.000 0.218 642 A C 1.172 178.767 177.584 0.017 0.000 1.154 642 A CA 1.142 53.187 52.037 0.013 0.000 0.679 642 A CB -0.100 18.915 19.000 0.024 0.000 0.795 642 A HN 0.345 nan 8.150 nan 0.000 0.458 643 A N 0.000 122.825 122.820 0.009 0.000 2.254 643 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 643 A CA 0.000 52.049 52.037 0.020 0.000 0.836 643 A CB 0.000 19.027 19.000 0.045 0.000 0.831 643 A HN 0.000 nan 8.150 nan 0.000 0.486