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 3na0_1_A DATA FIRST_RESID 45 DATA SEQUENCE PRPFNEIPSP GDNGWLNLYH FWRETGTHKV HLHHVQNFQK YGPIYREKLG DATA SEQUENCE NVESVYVIDP EDVALLFKSE GPNPERFLIP PWVAYHQYYQ RPIGVLLKKS DATA SEQUENCE AAWKKDRVAL NQEVMAPEAT KNFLPLLDAV SRDFVSVLHR RIKKAGSGNY DATA SEQUENCE SGDISDDLFR FAFESITNVI FGERQGMLEE VVNPEAQRFI DAIYQMFHTS DATA SEQUENCE VPMLNLPPDL FRLFRTKTWK DHVAAWDVIF SKADIYTQNF YWELRQKGSV DATA SEQUENCE HHDYRGILYR LLGDSKMSFE DIKANVTEML AGGVDTTSMT LQWHLYEMAR DATA SEQUENCE NLKVQDMLRA EVLAARHQAQ GDMATMLQLV PLLKASIKET LRLHPISVTL DATA SEQUENCE QRYLVNDLVL RDYMIPAKTL VQVAIYALGR EPTFFFDPEN FDPTRWLSKD DATA SEQUENCE KNITYFRNLG FGWGVRQCLG RRIAELEMTI FLINMLENFR VEIQHLSDVG DATA SEQUENCE TTFNLILMPE KPISFTFWPF 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 45 P HA 0.000 nan 4.420 nan 0.000 0.216 45 P C 0.000 177.280 177.300 -0.034 0.000 1.155 45 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 45 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 46 R N 2.967 123.421 120.500 -0.077 0.000 2.643 46 R HA 0.450 4.791 4.340 0.003 0.000 0.270 46 R C -1.947 174.409 176.300 0.094 0.000 1.061 46 R CA -0.975 55.112 56.100 -0.021 0.000 1.107 46 R CB -0.109 30.130 30.300 -0.102 0.000 0.999 46 R HN 0.271 nan 8.270 nan 0.000 0.460 47 P HA -0.083 nan 4.420 nan 0.000 0.272 47 P C 0.214 177.637 177.300 0.204 0.000 1.240 47 P CA -0.162 63.024 63.100 0.143 0.000 0.791 47 P CB 0.470 32.234 31.700 0.106 0.000 0.978 48 F N 2.482 122.464 119.950 0.053 0.000 2.120 48 F HA -0.288 4.241 4.527 0.003 0.000 0.300 48 F C 2.085 177.876 175.800 -0.016 0.000 1.095 48 F CA 2.415 60.421 58.000 0.011 0.000 1.249 48 F CB -0.722 38.266 39.000 -0.020 0.000 0.995 48 F HN 0.362 nan 8.300 nan 0.000 0.480 49 N N 0.451 119.170 118.700 0.032 0.000 2.364 49 N HA -0.229 4.513 4.740 0.003 0.000 0.183 49 N C 1.381 176.811 175.510 -0.134 0.000 1.022 49 N CA 1.635 54.640 53.050 -0.075 0.000 0.883 49 N CB -0.828 37.685 38.487 0.044 0.000 0.965 49 N HN 0.527 nan 8.380 nan 0.000 0.438 50 E N 0.194 120.363 120.200 -0.052 0.000 2.482 50 E HA 0.169 4.521 4.350 0.003 0.000 0.196 50 E C 0.166 176.728 176.600 -0.064 0.000 1.047 50 E CA -0.191 56.225 56.400 0.026 0.000 0.869 50 E CB 0.126 29.925 29.700 0.165 0.000 0.836 50 E HN 0.438 nan 8.360 nan 0.000 0.520 51 I N 3.067 123.386 120.570 -0.419 0.000 2.668 51 I HA 0.000 4.172 4.170 0.003 0.000 0.285 51 I C -2.103 173.745 176.117 -0.449 0.000 1.168 51 I CA -1.835 59.003 61.300 -0.770 0.000 1.424 51 I CB 0.098 37.538 38.000 -0.932 0.000 1.377 51 I HN -0.230 nan 8.210 nan 0.000 0.560 52 P HA -0.036 nan 4.420 nan 0.000 0.263 52 P C -0.573 176.444 177.300 -0.472 0.000 1.175 52 P CA 0.367 63.326 63.100 -0.235 0.000 0.761 52 P CB 0.582 32.257 31.700 -0.043 0.000 0.794 53 S N 2.468 117.829 115.700 -0.565 0.000 2.542 53 S HA 0.401 4.873 4.470 0.003 0.000 0.276 53 S C -2.062 172.270 174.600 -0.447 0.000 1.148 53 S CA -1.106 56.749 58.200 -0.575 0.000 0.886 53 S CB 0.966 63.976 63.200 -0.317 0.000 1.109 53 S HN 0.233 nan 8.310 nan 0.000 0.458 54 P HA 0.197 nan 4.420 nan 0.000 0.221 54 P C 0.720 178.015 177.300 -0.009 0.000 1.145 54 P CA 1.266 64.343 63.100 -0.038 0.000 0.795 54 P CB -0.203 31.508 31.700 0.018 0.000 0.775 55 G N -0.800 107.965 108.800 -0.058 0.000 2.361 55 G HA2 -0.059 3.903 3.960 0.003 0.000 0.305 55 G HA3 -0.059 3.903 3.960 0.003 0.000 0.305 55 G C -0.706 174.171 174.900 -0.039 0.000 1.367 55 G CA -0.349 44.734 45.100 -0.027 0.000 0.951 55 G HN -0.102 nan 8.290 nan 0.000 0.615 56 D N -0.242 120.144 120.400 -0.023 0.000 2.350 56 D HA -0.009 4.633 4.640 0.003 0.000 0.213 56 D C 0.579 176.861 176.300 -0.030 0.000 1.031 56 D CA 0.133 54.119 54.000 -0.023 0.000 0.861 56 D CB 0.356 41.153 40.800 -0.005 0.000 0.926 56 D HN 0.234 nan 8.370 nan 0.000 0.520 57 N N 0.921 119.608 118.700 -0.022 0.000 2.469 57 N HA 0.058 4.800 4.740 0.003 0.000 0.239 57 N C 1.184 176.636 175.510 -0.097 0.000 1.053 57 N CA -0.118 52.917 53.050 -0.025 0.000 0.937 57 N CB 1.337 39.837 38.487 0.021 0.000 1.163 57 N HN -0.049 nan 8.380 nan 0.000 0.509 58 G N 2.145 110.803 108.800 -0.238 0.000 2.432 58 G HA2 -0.222 3.739 3.960 0.003 0.000 0.219 58 G HA3 -0.222 3.739 3.960 0.003 0.000 0.219 58 G C 0.955 175.564 174.900 -0.485 0.000 1.135 58 G CA 0.361 45.207 45.100 -0.424 0.000 0.767 58 G HN 0.672 nan 8.290 nan 0.000 0.550 59 W N -0.438 120.807 121.300 -0.093 0.000 2.523 59 W HA 0.290 4.952 4.660 0.003 0.000 0.278 59 W C 2.214 178.627 176.519 -0.177 0.000 1.236 59 W CA -0.410 56.845 57.345 -0.151 0.000 1.306 59 W CB -0.346 29.032 29.460 -0.136 0.000 1.101 59 W HN 0.134 nan 8.180 nan 0.000 0.577 60 L N 1.322 122.564 121.223 0.031 0.000 2.056 60 L HA -0.136 4.206 4.340 0.003 0.000 0.207 60 L C 1.874 178.684 176.870 -0.101 0.000 1.078 60 L CA 1.905 56.699 54.840 -0.075 0.000 0.749 60 L CB -1.013 41.009 42.059 -0.060 0.000 0.901 60 L HN -0.116 nan 8.230 nan 0.000 0.433 61 N N -0.372 118.301 118.700 -0.045 0.000 2.104 61 N HA -0.207 4.535 4.740 0.003 0.000 0.190 61 N C 1.785 177.275 175.510 -0.033 0.000 1.024 61 N CA 1.546 54.599 53.050 0.007 0.000 0.853 61 N CB -0.596 37.876 38.487 -0.025 0.000 1.008 61 N HN 0.272 nan 8.380 nan 0.000 0.424 62 L N 0.171 121.299 121.223 -0.158 0.000 2.046 62 L HA -0.122 4.220 4.340 0.003 0.000 0.208 62 L C 2.136 178.672 176.870 -0.557 0.000 1.077 62 L CA 1.423 56.050 54.840 -0.357 0.000 0.747 62 L CB -0.988 40.791 42.059 -0.467 0.000 0.896 62 L HN 0.166 nan 8.230 nan 0.000 0.432 63 Y N -0.118 119.905 120.300 -0.461 0.000 2.114 63 Y HA -0.310 4.242 4.550 0.003 0.000 0.284 63 Y C 2.636 178.455 175.900 -0.136 0.000 1.143 63 Y CA 2.319 60.210 58.100 -0.349 0.000 1.135 63 Y CB -0.648 37.622 38.460 -0.317 0.000 0.980 63 Y HN 0.431 nan 8.280 nan 0.000 0.499 64 H N -1.867 117.136 119.070 -0.111 0.000 2.387 64 H HA -0.182 4.376 4.556 0.003 0.000 0.299 64 H C 1.978 177.294 175.328 -0.020 0.000 1.099 64 H CA 1.186 57.166 56.048 -0.113 0.000 1.315 64 H CB -0.411 29.375 29.762 0.040 0.000 1.380 64 H HN 0.421 nan 8.280 nan 0.000 0.513 65 F N 0.766 120.688 119.950 -0.047 0.000 2.095 65 F HA -0.263 4.266 4.527 0.003 0.000 0.298 65 F C 1.452 177.274 175.800 0.036 0.000 1.104 65 F CA 1.136 59.062 58.000 -0.124 0.000 1.232 65 F CB -0.644 38.136 39.000 -0.367 0.000 0.987 65 F HN 0.179 nan 8.300 nan 0.000 0.475 66 W N 0.852 121.903 121.300 -0.415 0.000 2.388 66 W HA -0.015 4.647 4.660 0.003 0.000 0.294 66 W C 2.804 179.124 176.519 -0.333 0.000 1.212 66 W CA 1.238 58.285 57.345 -0.497 0.000 1.271 66 W CB -1.329 27.926 29.460 -0.343 0.000 1.126 66 W HN 0.069 nan 8.180 nan 0.000 0.535 67 R N 0.549 120.991 120.500 -0.098 0.000 2.093 67 R HA -0.088 4.254 4.340 0.003 0.000 0.224 67 R C 1.774 178.036 176.300 -0.062 0.000 1.101 67 R CA 1.483 57.503 56.100 -0.134 0.000 0.979 67 R CB -0.071 30.041 30.300 -0.313 0.000 0.877 67 R HN 0.122 nan 8.270 nan 0.000 0.441 68 E N -1.416 118.770 120.200 -0.023 0.000 2.122 68 E HA -0.022 4.330 4.350 0.003 0.000 0.190 68 E C 1.128 177.747 176.600 0.031 0.000 0.977 68 E CA 1.519 57.926 56.400 0.012 0.000 0.820 68 E CB 0.500 30.223 29.700 0.039 0.000 0.770 68 E HN 0.268 nan 8.360 nan 0.000 0.462 69 T N -1.446 113.142 114.554 0.056 0.000 3.125 69 T HA 0.363 4.715 4.350 0.003 0.000 0.252 69 T C 0.414 175.105 174.700 -0.015 0.000 0.981 69 T CA 0.243 62.388 62.100 0.075 0.000 1.069 69 T CB 1.100 70.119 68.868 0.252 0.000 1.091 69 T HN 0.337 nan 8.240 nan 0.000 0.460 70 G N 1.461 110.155 108.800 -0.176 0.000 2.675 70 G HA2 -0.122 3.840 3.960 0.003 0.000 0.686 70 G HA3 -0.122 3.840 3.960 0.003 0.000 0.686 70 G C 0.702 175.335 174.900 -0.445 0.000 1.215 70 G CA 0.115 45.039 45.100 -0.293 0.000 0.777 70 G HN 0.415 nan 8.290 nan 0.000 0.638 71 T N -1.836 112.374 114.554 -0.573 0.000 2.803 71 T HA -0.156 4.196 4.350 0.003 0.000 0.269 71 T C 1.506 176.108 174.700 -0.164 0.000 1.052 71 T CA 2.060 63.859 62.100 -0.502 0.000 1.136 71 T CB -0.201 68.273 68.868 -0.657 0.000 0.864 71 T HN 0.736 nan 8.240 nan 0.000 0.467 72 H N 1.008 120.122 119.070 0.073 0.000 2.536 72 H HA 0.279 4.837 4.556 0.003 0.000 0.276 72 H C 0.671 176.178 175.328 0.300 0.000 1.019 72 H CA 0.362 56.551 56.048 0.235 0.000 1.159 72 H CB 0.304 30.154 29.762 0.146 0.000 1.373 72 H HN 0.321 nan 8.280 nan 0.000 0.584 73 K N 0.737 121.292 120.400 0.260 0.000 2.826 73 K HA 0.086 4.408 4.320 0.003 0.000 0.206 73 K C 1.354 177.956 176.600 0.004 0.000 1.116 73 K CA -0.115 56.240 56.287 0.114 0.000 1.045 73 K CB 0.830 33.331 32.500 0.002 0.000 0.758 73 K HN -0.004 nan 8.250 nan 0.000 0.465 74 V N 2.675 122.635 119.914 0.077 0.000 2.380 74 V HA -0.317 3.804 4.120 0.003 0.000 0.251 74 V C 2.441 178.240 176.094 -0.491 0.000 1.063 74 V CA 2.413 64.578 62.300 -0.226 0.000 1.055 74 V CB -0.357 31.106 31.823 -0.600 0.000 0.657 74 V HN 0.529 nan 8.190 nan 0.000 0.455 75 H N -0.536 118.262 119.070 -0.453 0.000 2.387 75 H HA -0.152 4.406 4.556 0.003 0.000 0.299 75 H C 2.129 177.332 175.328 -0.209 0.000 1.099 75 H CA 2.095 57.882 56.048 -0.435 0.000 1.315 75 H CB -1.032 28.227 29.762 -0.838 0.000 1.380 75 H HN 0.469 nan 8.280 nan 0.000 0.513 76 L N 0.104 120.965 121.223 -0.604 0.000 2.109 76 L HA -0.134 4.208 4.340 0.003 0.000 0.207 76 L C 2.828 179.631 176.870 -0.112 0.000 1.086 76 L CA 1.449 56.128 54.840 -0.270 0.000 0.760 76 L CB -0.695 41.194 42.059 -0.283 0.000 0.910 76 L HN 0.311 nan 8.230 nan 0.000 0.437 77 H N -0.077 118.844 119.070 -0.248 0.000 2.353 77 H HA -0.213 4.345 4.556 0.003 0.000 0.298 77 H C 2.247 177.442 175.328 -0.221 0.000 1.103 77 H CA 2.295 58.191 56.048 -0.254 0.000 1.293 77 H CB -0.114 29.388 29.762 -0.434 0.000 1.372 77 H HN 0.395 nan 8.280 nan 0.000 0.501 78 H N -1.429 117.535 119.070 -0.177 0.000 2.321 78 H HA -0.112 4.445 4.556 0.003 0.000 0.300 78 H C 2.510 177.847 175.328 0.016 0.000 1.087 78 H CA 1.094 57.051 56.048 -0.152 0.000 1.319 78 H CB 0.031 29.848 29.762 0.090 0.000 1.379 78 H HN 0.158 nan 8.280 nan 0.000 0.501 79 V N 1.267 121.340 119.914 0.264 0.000 2.252 79 V HA -0.326 3.796 4.120 0.003 0.000 0.249 79 V C 2.250 178.400 176.094 0.093 0.000 1.056 79 V CA 2.048 64.504 62.300 0.259 0.000 1.022 79 V CB -0.604 31.350 31.823 0.218 0.000 0.641 79 V HN 0.477 nan 8.190 nan 0.000 0.445 80 Q N -0.283 119.487 119.800 -0.049 0.000 2.096 80 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 80 Q C 2.256 178.084 176.000 -0.286 0.000 0.982 80 Q CA 1.660 57.373 55.803 -0.149 0.000 0.850 80 Q CB -0.316 28.323 28.738 -0.164 0.000 0.901 80 Q HN 0.610 nan 8.270 nan 0.000 0.422 81 N N 0.240 118.668 118.700 -0.452 0.000 2.069 81 N HA -0.131 4.611 4.740 0.003 0.000 0.191 81 N C 1.517 176.710 175.510 -0.527 0.000 1.031 81 N CA 1.240 53.861 53.050 -0.714 0.000 0.852 81 N CB -0.326 37.386 38.487 -1.292 0.000 1.018 81 N HN 0.222 nan 8.380 nan 0.000 0.423 82 F N 1.581 121.450 119.950 -0.135 0.000 2.186 82 F HA -0.097 4.432 4.527 0.003 0.000 0.299 82 F C 2.482 178.253 175.800 -0.050 0.000 1.090 82 F CA 0.744 58.758 58.000 0.024 0.000 1.307 82 F CB -0.112 38.963 39.000 0.125 0.000 1.019 82 F HN 0.065 nan 8.300 nan 0.000 0.489 83 Q N -0.055 119.785 119.800 0.067 0.000 2.226 83 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 83 Q C 2.012 177.927 176.000 -0.142 0.000 0.975 83 Q CA 1.218 57.004 55.803 -0.029 0.000 0.866 83 Q CB -0.075 28.634 28.738 -0.050 0.000 0.915 83 Q HN 0.382 nan 8.270 nan 0.000 0.440 84 K N -0.620 119.596 120.400 -0.307 0.000 2.128 84 K HA -0.029 4.292 4.320 0.003 0.000 0.202 84 K C 0.864 177.121 176.600 -0.573 0.000 1.050 84 K CA 0.747 56.698 56.287 -0.561 0.000 0.966 84 K CB 0.348 32.272 32.500 -0.960 0.000 0.759 84 K HN 0.180 nan 8.250 nan 0.000 0.454 85 Y N -0.387 119.826 120.300 -0.145 0.000 2.444 85 Y HA 0.264 4.816 4.550 0.003 0.000 0.249 85 Y C 0.876 176.799 175.900 0.037 0.000 1.134 85 Y CA -0.133 57.915 58.100 -0.087 0.000 1.261 85 Y CB 1.351 39.706 38.460 -0.175 0.000 1.143 85 Y HN 0.234 nan 8.280 nan 0.000 0.523 86 G N 1.536 110.451 108.800 0.191 0.000 2.660 86 G HA2 -0.229 3.733 3.960 0.003 0.000 0.215 86 G HA3 -0.229 3.733 3.960 0.003 0.000 0.215 86 G C -2.045 173.084 174.900 0.381 0.000 1.345 86 G CA -0.342 44.890 45.100 0.220 0.000 0.877 86 G HN 0.045 nan 8.290 nan 0.000 0.549 87 P HA 0.189 nan 4.420 nan 0.000 0.233 87 P C 0.692 178.221 177.300 0.381 0.000 1.167 87 P CA 1.175 64.451 63.100 0.294 0.000 0.770 87 P CB 0.437 32.248 31.700 0.186 0.000 0.837 88 I N -0.369 120.420 120.570 0.365 0.000 2.722 88 I HA 0.457 4.629 4.170 0.003 0.000 0.295 88 I C -1.605 174.610 176.117 0.163 0.000 1.161 88 I CA -1.475 59.967 61.300 0.236 0.000 1.032 88 I CB 1.936 39.981 38.000 0.076 0.000 1.244 88 I HN -0.183 nan 8.210 nan 0.000 0.421 89 Y N 5.345 125.597 120.300 -0.080 0.000 2.670 89 Y HA 0.695 5.247 4.550 0.003 0.000 0.334 89 Y C -1.746 174.010 175.900 -0.239 0.000 1.185 89 Y CA -1.287 56.651 58.100 -0.271 0.000 1.053 89 Y CB 0.955 39.185 38.460 -0.383 0.000 1.298 89 Y HN 0.634 nan 8.280 nan 0.000 0.459 90 R N 1.326 121.706 120.500 -0.201 0.000 2.740 90 R HA 0.778 5.120 4.340 0.003 0.000 0.282 90 R C -1.557 174.732 176.300 -0.018 0.000 0.969 90 R CA -0.866 55.123 56.100 -0.184 0.000 0.918 90 R CB 2.771 32.871 30.300 -0.333 0.000 1.175 90 R HN 0.892 nan 8.270 nan 0.000 0.464 91 E N 2.021 122.262 120.200 0.069 0.000 2.291 91 E HA 0.182 4.534 4.350 0.003 0.000 0.276 91 E C -1.566 175.048 176.600 0.024 0.000 0.896 91 E CA -0.774 55.667 56.400 0.068 0.000 0.774 91 E CB 2.197 31.989 29.700 0.154 0.000 1.227 91 E HN 0.541 nan 8.360 nan 0.000 0.413 92 K N 5.218 125.593 120.400 -0.041 0.000 2.262 92 K HA 0.352 4.673 4.320 0.003 0.000 0.282 92 K C -0.977 175.538 176.600 -0.143 0.000 1.066 92 K CA -0.364 55.864 56.287 -0.097 0.000 0.901 92 K CB 0.529 32.957 32.500 -0.120 0.000 1.089 92 K HN 0.494 nan 8.250 nan 0.000 0.476 93 L N 4.837 125.965 121.223 -0.159 0.000 2.298 93 L HA 0.311 4.652 4.340 0.003 0.000 0.284 93 L C 0.999 177.682 176.870 -0.311 0.000 1.013 93 L CA -0.230 54.498 54.840 -0.188 0.000 0.824 93 L CB 1.386 43.391 42.059 -0.091 0.000 1.221 93 L HN 1.109 nan 8.230 nan 0.000 0.418 94 G N 3.601 112.056 108.800 -0.575 0.000 2.634 94 G HA2 -0.386 3.576 3.960 0.003 0.000 0.318 94 G HA3 -0.386 3.576 3.960 0.003 0.000 0.318 94 G C 0.798 175.034 174.900 -1.106 0.000 1.207 94 G CA 0.657 45.047 45.100 -1.183 0.000 0.987 94 G HN 0.652 nan 8.290 nan 0.000 0.547 95 N N 0.188 118.554 118.700 -0.556 0.000 2.325 95 N HA 0.203 4.944 4.740 0.003 0.000 0.182 95 N C 0.447 175.886 175.510 -0.118 0.000 1.088 95 N CA 0.759 53.658 53.050 -0.250 0.000 0.879 95 N CB 0.680 39.155 38.487 -0.020 0.000 0.983 95 N HN 0.349 nan 8.380 nan 0.000 0.471 96 V N 1.661 121.515 119.914 -0.100 0.000 2.383 96 V HA 0.201 4.322 4.120 0.003 0.000 0.275 96 V C 0.256 176.289 176.094 -0.101 0.000 1.036 96 V CA -0.676 61.597 62.300 -0.046 0.000 0.889 96 V CB 1.675 33.501 31.823 0.005 0.000 0.985 96 V HN 0.056 nan 8.190 nan 0.000 0.459 97 E N 3.424 123.579 120.200 -0.074 0.000 2.175 97 E HA 0.580 4.931 4.350 0.003 0.000 0.278 97 E C -0.775 175.745 176.600 -0.133 0.000 0.969 97 E CA -0.292 56.066 56.400 -0.070 0.000 0.796 97 E CB 1.243 30.939 29.700 -0.007 0.000 1.104 97 E HN 0.729 nan 8.360 nan 0.000 0.395 98 S N 2.144 117.722 115.700 -0.202 0.000 2.566 98 S HA 0.437 4.909 4.470 0.003 0.000 0.298 98 S C -0.826 173.536 174.600 -0.396 0.000 1.083 98 S CA -0.824 57.119 58.200 -0.428 0.000 0.978 98 S CB 1.887 64.568 63.200 -0.865 0.000 1.073 98 S HN 0.370 nan 8.310 nan 0.000 0.491 99 V N 2.563 122.227 119.914 -0.416 0.000 2.465 99 V HA 0.374 4.496 4.120 0.003 0.000 0.279 99 V C -1.316 174.404 176.094 -0.623 0.000 1.045 99 V CA -0.351 61.719 62.300 -0.383 0.000 0.938 99 V CB 0.333 32.036 31.823 -0.200 0.000 0.986 99 V HN 0.786 nan 8.190 nan 0.000 0.467 100 Y N 3.650 123.573 120.300 -0.628 0.000 2.352 100 Y HA 0.659 5.211 4.550 0.003 0.000 0.339 100 Y C 0.200 175.968 175.900 -0.220 0.000 0.992 100 Y CA -0.761 56.987 58.100 -0.586 0.000 1.100 100 Y CB 2.024 39.783 38.460 -1.168 0.000 1.192 100 Y HN 0.526 nan 8.280 nan 0.000 0.458 101 V N 1.617 121.599 119.914 0.113 0.000 3.001 101 V HA 0.593 4.715 4.120 0.003 0.000 0.314 101 V C -0.447 175.672 176.094 0.041 0.000 1.099 101 V CA -0.626 61.744 62.300 0.117 0.000 0.989 101 V CB 2.291 34.087 31.823 -0.046 0.000 1.040 101 V HN 0.937 nan 8.190 nan 0.000 0.434 102 I N -0.599 119.849 120.570 -0.204 0.000 4.770 102 I HA 0.326 4.497 4.170 0.003 0.000 0.327 102 I C 0.462 176.371 176.117 -0.346 0.000 1.271 102 I CA 0.156 61.231 61.300 -0.375 0.000 1.320 102 I CB 0.738 38.203 38.000 -0.892 0.000 1.319 102 I HN 0.895 nan 8.210 nan 0.000 0.462 103 D N 2.323 122.524 120.400 -0.331 0.000 2.343 103 D HA 0.100 4.742 4.640 0.003 0.000 0.255 103 D C -1.775 174.218 176.300 -0.512 0.000 1.187 103 D CA -1.725 51.911 54.000 -0.607 0.000 0.875 103 D CB 1.844 42.534 40.800 -0.183 0.000 1.136 103 D HN 0.063 nan 8.370 nan 0.000 0.469 104 P HA -0.133 nan 4.420 nan 0.000 0.221 104 P C 0.923 178.057 177.300 -0.278 0.000 1.145 104 P CA 0.827 63.717 63.100 -0.349 0.000 0.795 104 P CB 0.444 31.975 31.700 -0.282 0.000 0.775 105 E N -0.092 119.992 120.200 -0.193 0.000 2.107 105 E HA -0.153 4.198 4.350 0.003 0.000 0.191 105 E C 1.541 178.041 176.600 -0.167 0.000 0.982 105 E CA 1.255 57.601 56.400 -0.090 0.000 0.809 105 E CB -0.753 28.937 29.700 -0.016 0.000 0.756 105 E HN 0.142 nan 8.360 nan 0.000 0.459 106 D N -0.455 119.840 120.400 -0.174 0.000 2.144 106 D HA -0.115 4.527 4.640 0.003 0.000 0.200 106 D C 2.009 178.155 176.300 -0.257 0.000 0.978 106 D CA 1.064 54.960 54.000 -0.173 0.000 0.833 106 D CB -0.207 40.520 40.800 -0.122 0.000 0.961 106 D HN 0.116 nan 8.370 nan 0.000 0.470 107 V N 1.822 121.561 119.914 -0.291 0.000 2.332 107 V HA -0.267 3.855 4.120 0.003 0.000 0.248 107 V C 2.624 178.391 176.094 -0.546 0.000 1.055 107 V CA 1.923 64.039 62.300 -0.307 0.000 1.038 107 V CB -0.905 30.822 31.823 -0.160 0.000 0.651 107 V HN 0.186 nan 8.190 nan 0.000 0.450 108 A N -0.277 122.020 122.820 -0.872 0.000 1.902 108 A HA -0.137 4.185 4.320 0.003 0.000 0.217 108 A C 2.222 179.451 177.584 -0.590 0.000 1.181 108 A CA 1.772 53.052 52.037 -1.262 0.000 0.623 108 A CB -0.522 17.847 19.000 -1.053 0.000 0.818 108 A HN 0.516 nan 8.150 nan 0.000 0.443 109 L N -1.032 119.970 121.223 -0.369 0.000 2.093 109 L HA -0.154 4.188 4.340 0.003 0.000 0.208 109 L C 2.554 179.270 176.870 -0.257 0.000 1.085 109 L CA 1.139 55.840 54.840 -0.232 0.000 0.755 109 L CB -0.562 41.402 42.059 -0.158 0.000 0.904 109 L HN 0.511 nan 8.230 nan 0.000 0.435 110 L N -0.367 120.652 121.223 -0.341 0.000 1.976 110 L HA -0.195 4.147 4.340 0.003 0.000 0.209 110 L C 2.231 178.818 176.870 -0.471 0.000 1.071 110 L CA 1.957 56.547 54.840 -0.417 0.000 0.746 110 L CB -0.625 41.104 42.059 -0.551 0.000 0.890 110 L HN 0.009 nan 8.230 nan 0.000 0.432 111 F N -0.548 119.107 119.950 -0.493 0.000 2.502 111 F HA -0.101 4.428 4.527 0.003 0.000 0.298 111 F C 2.307 177.771 175.800 -0.561 0.000 1.111 111 F CA 0.741 58.312 58.000 -0.715 0.000 1.445 111 F CB -0.216 37.903 39.000 -1.468 0.000 1.081 111 F HN 0.083 nan 8.300 nan 0.000 0.558 112 K N 0.628 120.897 120.400 -0.219 0.000 2.057 112 K HA -0.116 4.206 4.320 0.003 0.000 0.206 112 K C 2.031 178.645 176.600 0.023 0.000 1.050 112 K CA 1.540 57.801 56.287 -0.042 0.000 0.935 112 K CB -0.399 32.070 32.500 -0.052 0.000 0.715 112 K HN 0.168 nan 8.250 nan 0.000 0.439 113 S N -0.194 115.486 115.700 -0.032 0.000 2.631 113 S HA 0.073 4.545 4.470 0.003 0.000 0.217 113 S C 0.357 174.973 174.600 0.027 0.000 0.958 113 S CA -0.396 57.803 58.200 -0.002 0.000 0.920 113 S CB -0.215 62.963 63.200 -0.037 0.000 0.776 113 S HN 0.232 nan 8.310 nan 0.000 0.517 114 E N 1.249 121.486 120.200 0.063 0.000 2.452 114 E HA 0.343 4.695 4.350 0.003 0.000 0.261 114 E C 0.797 177.487 176.600 0.150 0.000 0.987 114 E CA 0.038 56.514 56.400 0.126 0.000 0.926 114 E CB 0.341 30.214 29.700 0.289 0.000 0.934 114 E HN 0.555 nan 8.360 nan 0.000 0.452 115 G N 3.408 112.277 108.800 0.115 0.000 2.563 115 G HA2 0.135 4.097 3.960 0.003 0.000 0.283 115 G HA3 0.135 4.097 3.960 0.003 0.000 0.283 115 G C -1.443 173.539 174.900 0.138 0.000 1.309 115 G CA -0.753 44.412 45.100 0.107 0.000 1.022 115 G HN 0.523 nan 8.290 nan 0.000 0.501 116 P HA -0.036 nan 4.420 nan 0.000 0.219 116 P C 0.095 177.521 177.300 0.209 0.000 1.150 116 P CA 0.853 64.050 63.100 0.162 0.000 0.814 116 P CB 0.343 32.124 31.700 0.136 0.000 0.787 117 N N 0.945 119.733 118.700 0.147 0.000 2.841 117 N HA 0.221 4.963 4.740 0.003 0.000 0.257 117 N C -2.542 172.913 175.510 -0.093 0.000 1.396 117 N CA -1.084 52.021 53.050 0.091 0.000 0.823 117 N CB 1.208 39.801 38.487 0.178 0.000 1.162 117 N HN 0.230 nan 8.380 nan 0.000 0.503 118 P HA 0.138 nan 4.420 nan 0.000 0.269 118 P C -0.447 176.737 177.300 -0.193 0.000 1.215 118 P CA 0.252 63.291 63.100 -0.103 0.000 0.780 118 P CB 1.454 33.154 31.700 0.000 0.000 0.898 119 E N 0.918 121.097 120.200 -0.036 0.000 2.222 119 E HA 0.352 4.704 4.350 0.003 0.000 0.267 119 E C 0.172 176.875 176.600 0.172 0.000 0.884 119 E CA -0.852 55.567 56.400 0.031 0.000 0.764 119 E CB 2.107 31.844 29.700 0.062 0.000 1.169 119 E HN 0.437 nan 8.360 nan 0.000 0.413 120 R N 1.680 122.271 120.500 0.152 0.000 2.843 120 R HA 0.449 4.791 4.340 0.003 0.000 0.232 120 R C -0.572 175.894 176.300 0.277 0.000 1.305 120 R CA -0.730 55.470 56.100 0.166 0.000 1.096 120 R CB 0.464 30.853 30.300 0.149 0.000 1.455 120 R HN 0.378 nan 8.270 nan 0.000 0.520 121 F N 1.393 121.374 119.950 0.050 0.000 2.538 121 F HA 0.258 4.787 4.527 0.003 0.000 0.371 121 F C -0.618 175.263 175.800 0.136 0.000 1.087 121 F CA -0.334 57.725 58.000 0.099 0.000 1.250 121 F CB 0.476 39.470 39.000 -0.010 0.000 1.110 121 F HN 0.251 nan 8.300 nan 0.000 0.570 122 L N 7.531 128.448 121.223 -0.511 0.000 2.307 122 L HA 0.351 4.692 4.340 0.003 0.000 0.282 122 L C -0.198 176.201 176.870 -0.785 0.000 1.051 122 L CA -0.716 53.875 54.840 -0.415 0.000 0.804 122 L CB 1.279 43.226 42.059 -0.187 0.000 1.197 122 L HN 0.498 nan 8.230 nan 0.000 0.431 123 I N 5.438 125.759 120.570 -0.414 0.000 2.363 123 I HA 0.079 4.251 4.170 0.003 0.000 0.292 123 I C -1.398 174.664 176.117 -0.093 0.000 1.075 123 I CA -1.453 59.610 61.300 -0.395 0.000 1.333 123 I CB 1.070 38.568 38.000 -0.837 0.000 1.415 123 I HN 0.454 nan 8.210 nan 0.000 0.502 124 P HA -0.136 nan 4.420 nan 0.000 0.215 124 P C -1.353 176.250 177.300 0.506 0.000 1.157 124 P CA 1.519 64.784 63.100 0.276 0.000 0.868 124 P CB -0.863 31.081 31.700 0.407 0.000 0.788 125 P HA -0.182 nan 4.420 nan 0.000 0.215 125 P C 1.161 178.988 177.300 0.879 0.000 1.153 125 P CA 1.547 64.945 63.100 0.495 0.000 0.853 125 P CB -0.629 31.057 31.700 -0.022 0.000 0.788 126 W N -0.020 121.607 121.300 0.545 0.000 2.355 126 W HA -0.085 4.576 4.660 0.003 0.000 0.309 126 W C 2.485 179.286 176.519 0.469 0.000 1.206 126 W CA 0.253 57.929 57.345 0.551 0.000 1.284 126 W CB -2.000 27.779 29.460 0.531 0.000 1.145 126 W HN -0.208 nan 8.180 nan 0.000 0.502 127 V N 1.015 121.275 119.914 0.576 0.000 2.287 127 V HA -0.305 3.817 4.120 0.003 0.000 0.248 127 V C 2.519 178.859 176.094 0.410 0.000 1.053 127 V CA 2.482 65.011 62.300 0.382 0.000 1.027 127 V CB -1.678 30.278 31.823 0.222 0.000 0.646 127 V HN 0.166 nan 8.190 nan 0.000 0.447 128 A N -0.877 122.234 122.820 0.484 0.000 1.902 128 A HA -0.289 4.033 4.320 0.003 0.000 0.217 128 A C 2.172 180.133 177.584 0.628 0.000 1.181 128 A CA 2.168 54.493 52.037 0.480 0.000 0.623 128 A CB -0.848 18.426 19.000 0.457 0.000 0.818 128 A HN 0.671 nan 8.150 nan 0.000 0.443 129 Y N 0.276 120.965 120.300 0.648 0.000 2.165 129 Y HA -0.310 4.242 4.550 0.003 0.000 0.286 129 Y C 2.321 178.321 175.900 0.166 0.000 1.155 129 Y CA 2.517 60.867 58.100 0.415 0.000 1.164 129 Y CB -0.549 37.885 38.460 -0.043 0.000 0.978 129 Y HN 0.536 nan 8.280 nan 0.000 0.513 130 H N -0.736 118.368 119.070 0.057 0.000 2.363 130 H HA -0.081 4.477 4.556 0.003 0.000 0.301 130 H C 2.264 177.539 175.328 -0.088 0.000 1.074 130 H CA 1.862 57.838 56.048 -0.121 0.000 1.354 130 H CB -0.073 29.684 29.762 -0.007 0.000 1.397 130 H HN 0.434 nan 8.280 nan 0.000 0.516 131 Q N -0.747 119.147 119.800 0.155 0.000 2.016 131 Q HA -0.171 4.171 4.340 0.003 0.000 0.200 131 Q C 1.765 177.781 176.000 0.027 0.000 0.978 131 Q CA 1.504 57.360 55.803 0.088 0.000 0.833 131 Q CB -0.154 28.655 28.738 0.118 0.000 0.895 131 Q HN 0.506 nan 8.270 nan 0.000 0.427 132 Y N -0.746 119.522 120.300 -0.053 0.000 2.242 132 Y HA -0.224 4.328 4.550 0.003 0.000 0.291 132 Y C 0.961 176.621 175.900 -0.400 0.000 1.137 132 Y CA 1.420 59.404 58.100 -0.194 0.000 1.181 132 Y CB 0.194 38.566 38.460 -0.147 0.000 0.989 132 Y HN 0.133 nan 8.280 nan 0.000 0.527 133 Y N 0.423 120.617 120.300 -0.175 0.000 2.468 133 Y HA 0.162 4.714 4.550 0.003 0.000 0.268 133 Y C 0.313 175.993 175.900 -0.366 0.000 1.177 133 Y CA -0.126 57.770 58.100 -0.340 0.000 1.265 133 Y CB -0.219 37.914 38.460 -0.545 0.000 1.103 133 Y HN 0.037 nan 8.280 nan 0.000 0.522 134 Q N 1.443 121.122 119.800 -0.200 0.000 2.447 134 Q HA -0.215 4.127 4.340 0.003 0.000 0.348 134 Q C -0.636 175.243 176.000 -0.201 0.000 1.421 134 Q CA 0.259 55.965 55.803 -0.161 0.000 0.978 134 Q CB -0.709 27.947 28.738 -0.138 0.000 1.191 134 Q HN 0.338 nan 8.270 nan 0.000 0.371 135 R N 1.363 121.689 120.500 -0.290 0.000 2.428 135 R HA 0.429 4.770 4.340 0.003 0.000 0.294 135 R C -2.173 174.078 176.300 -0.082 0.000 1.000 135 R CA -1.996 53.860 56.100 -0.407 0.000 0.960 135 R CB 0.321 30.011 30.300 -1.017 0.000 1.076 135 R HN 0.104 nan 8.270 nan 0.000 0.475 136 P HA 0.150 nan 4.420 nan 0.000 0.271 136 P C -0.055 177.383 177.300 0.230 0.000 1.220 136 P CA -0.105 63.061 63.100 0.111 0.000 0.768 136 P CB 0.443 32.208 31.700 0.108 0.000 0.848 137 I N -0.169 120.486 120.570 0.142 0.000 2.428 137 I HA 0.721 4.893 4.170 0.003 0.000 0.296 137 I C 0.420 176.593 176.117 0.094 0.000 0.985 137 I CA -0.724 60.628 61.300 0.087 0.000 1.260 137 I CB 1.691 39.682 38.000 -0.016 0.000 1.389 137 I HN 0.270 nan 8.210 nan 0.000 0.484 138 G N 3.187 112.046 108.800 0.098 0.000 2.583 138 G HA2 0.329 4.291 3.960 0.003 0.000 0.280 138 G HA3 0.329 4.291 3.960 0.003 0.000 0.280 138 G C 0.546 175.525 174.900 0.132 0.000 1.376 138 G CA -0.516 44.646 45.100 0.103 0.000 1.043 138 G HN 0.594 nan 8.290 nan 0.000 0.538 139 V N -0.333 119.671 119.914 0.150 0.000 2.453 139 V HA -0.156 3.966 4.120 0.003 0.000 0.252 139 V C 2.818 179.129 176.094 0.362 0.000 1.068 139 V CA 2.332 64.782 62.300 0.250 0.000 1.070 139 V CB -0.439 31.482 31.823 0.164 0.000 0.664 139 V HN 0.536 nan 8.190 nan 0.000 0.461 140 L N -0.525 120.857 121.223 0.265 0.000 2.083 140 L HA -0.073 4.269 4.340 0.003 0.000 0.209 140 L C 1.775 178.773 176.870 0.212 0.000 1.083 140 L CA 2.085 57.086 54.840 0.268 0.000 0.752 140 L CB -0.233 41.998 42.059 0.288 0.000 0.899 140 L HN 0.316 nan 8.230 nan 0.000 0.433 141 L N -0.978 120.334 121.223 0.148 0.000 2.769 141 L HA 0.205 4.547 4.340 0.003 0.000 0.240 141 L C 0.482 177.406 176.870 0.090 0.000 1.163 141 L CA -0.214 54.677 54.840 0.085 0.000 0.962 141 L CB -0.176 41.863 42.059 -0.033 0.000 1.258 141 L HN 0.065 nan 8.230 nan 0.000 0.513 142 K N 1.636 122.131 120.400 0.159 0.000 2.095 142 K HA 0.455 4.777 4.320 0.003 0.000 0.252 142 K C -0.287 176.416 176.600 0.170 0.000 0.977 142 K CA -0.602 55.793 56.287 0.179 0.000 0.900 142 K CB 1.822 34.469 32.500 0.244 0.000 1.060 142 K HN -0.016 nan 8.250 nan 0.000 0.449 143 K N -0.877 119.610 120.400 0.144 0.000 2.349 143 K HA 0.433 4.755 4.320 0.003 0.000 0.243 143 K C 0.135 176.839 176.600 0.174 0.000 1.058 143 K CA -0.508 55.835 56.287 0.094 0.000 0.871 143 K CB 1.366 33.872 32.500 0.011 0.000 1.337 143 K HN 0.798 nan 8.250 nan 0.000 0.469 144 S N 0.107 115.889 115.700 0.137 0.000 3.645 144 S HA -0.412 4.060 4.470 0.003 0.000 0.570 144 S C 1.592 176.339 174.600 0.245 0.000 2.436 144 S CA 1.269 59.571 58.200 0.169 0.000 4.077 144 S CB -1.927 61.330 63.200 0.095 0.000 0.856 144 S HN 1.331 nan 8.310 nan 0.000 0.996 145 A N 1.479 124.394 122.820 0.158 0.000 1.940 145 A HA 0.248 4.570 4.320 0.003 0.000 0.219 145 A C 2.764 180.417 177.584 0.115 0.000 1.176 145 A CA 3.291 55.404 52.037 0.128 0.000 0.631 145 A CB -1.781 17.267 19.000 0.080 0.000 0.814 145 A HN 1.944 nan 8.150 nan 0.000 0.446 146 A N -1.761 121.133 122.820 0.122 0.000 1.969 146 A HA -0.105 4.217 4.320 0.003 0.000 0.218 146 A C 1.932 179.594 177.584 0.129 0.000 1.169 146 A CA 1.482 53.579 52.037 0.101 0.000 0.635 146 A CB -0.757 18.299 19.000 0.095 0.000 0.810 146 A HN 0.915 nan 8.150 nan 0.000 0.445 147 W N 1.045 122.367 121.300 0.037 0.000 2.407 147 W HA -0.129 4.533 4.660 0.003 0.000 0.305 147 W C 1.993 178.538 176.519 0.044 0.000 1.196 147 W CA 1.942 59.315 57.345 0.046 0.000 1.311 147 W CB -0.098 29.397 29.460 0.057 0.000 1.135 147 W HN 0.189 nan 8.180 nan 0.000 0.514 148 K N 1.358 121.704 120.400 -0.090 0.000 2.063 148 K HA -0.243 4.079 4.320 0.003 0.000 0.208 148 K C 2.175 178.564 176.600 -0.352 0.000 1.048 148 K CA 2.212 58.270 56.287 -0.381 0.000 0.928 148 K CB -0.672 31.833 32.500 0.007 0.000 0.713 148 K HN 0.147 nan 8.250 nan 0.000 0.442 149 K N 0.021 120.318 120.400 -0.171 0.000 2.026 149 K HA -0.181 4.141 4.320 0.003 0.000 0.208 149 K C 1.401 177.904 176.600 -0.162 0.000 1.048 149 K CA 2.111 58.324 56.287 -0.124 0.000 0.929 149 K CB -0.221 32.248 32.500 -0.051 0.000 0.713 149 K HN 0.154 nan 8.250 nan 0.000 0.439 150 D N -0.048 120.240 120.400 -0.187 0.000 2.097 150 D HA -0.144 4.498 4.640 0.003 0.000 0.195 150 D C 2.021 178.164 176.300 -0.261 0.000 0.989 150 D CA 0.977 54.871 54.000 -0.177 0.000 0.827 150 D CB -0.104 40.622 40.800 -0.124 0.000 0.966 150 D HN 0.063 nan 8.370 nan 0.000 0.456 151 R N 0.639 120.837 120.500 -0.504 0.000 2.080 151 R HA -0.087 4.255 4.340 0.003 0.000 0.236 151 R C 2.108 178.218 176.300 -0.318 0.000 1.137 151 R CA 1.012 56.792 56.100 -0.533 0.000 0.943 151 R CB -0.912 28.705 30.300 -1.138 0.000 0.846 151 R HN 0.068 nan 8.270 nan 0.000 0.431 152 V N 0.869 120.599 119.914 -0.306 0.000 2.287 152 V HA -0.271 3.851 4.120 0.003 0.000 0.248 152 V C 2.380 178.402 176.094 -0.120 0.000 1.053 152 V CA 2.075 64.268 62.300 -0.178 0.000 1.027 152 V CB -1.084 30.652 31.823 -0.145 0.000 0.646 152 V HN 0.553 nan 8.190 nan 0.000 0.447 153 A N -0.309 122.443 122.820 -0.114 0.000 1.873 153 A HA -0.223 4.099 4.320 0.003 0.000 0.218 153 A C 2.207 179.754 177.584 -0.061 0.000 1.193 153 A CA 2.221 54.214 52.037 -0.074 0.000 0.629 153 A CB -0.625 18.335 19.000 -0.066 0.000 0.826 153 A HN 0.513 nan 8.150 nan 0.000 0.447 154 L N -0.645 120.533 121.223 -0.076 0.000 2.109 154 L HA -0.149 4.192 4.340 0.003 0.000 0.207 154 L C 2.258 179.109 176.870 -0.031 0.000 1.086 154 L CA 0.964 55.776 54.840 -0.047 0.000 0.760 154 L CB -0.583 41.447 42.059 -0.049 0.000 0.910 154 L HN 0.322 nan 8.230 nan 0.000 0.437 155 N N -0.152 118.514 118.700 -0.056 0.000 2.149 155 N HA -0.193 4.548 4.740 0.003 0.000 0.188 155 N C 1.847 177.333 175.510 -0.040 0.000 1.019 155 N CA 1.044 54.066 53.050 -0.047 0.000 0.857 155 N CB -0.180 38.267 38.487 -0.068 0.000 0.997 155 N HN 0.364 nan 8.380 nan 0.000 0.426 156 Q N 0.229 120.005 119.800 -0.040 0.000 2.226 156 Q HA -0.075 4.267 4.340 0.003 0.000 0.204 156 Q C 0.744 176.732 176.000 -0.020 0.000 0.975 156 Q CA 0.924 56.707 55.803 -0.034 0.000 0.866 156 Q CB 0.066 28.787 28.738 -0.027 0.000 0.915 156 Q HN 0.441 nan 8.270 nan 0.000 0.440 157 E N -0.588 119.616 120.200 0.007 0.000 2.460 157 E HA 0.075 4.427 4.350 0.003 0.000 0.200 157 E C 1.464 178.133 176.600 0.115 0.000 1.011 157 E CA 0.188 56.622 56.400 0.056 0.000 0.912 157 E CB 1.002 30.749 29.700 0.078 0.000 0.953 157 E HN 0.079 nan 8.360 nan 0.000 0.494 158 V N -0.322 119.644 119.914 0.086 0.000 3.368 158 V HA 0.123 4.245 4.120 0.003 0.000 0.255 158 V C 1.504 177.660 176.094 0.103 0.000 1.466 158 V CA 0.329 62.739 62.300 0.183 0.000 1.095 158 V CB 0.522 32.416 31.823 0.119 0.000 0.899 158 V HN 0.123 nan 8.190 nan 0.000 0.440 159 M N 0.016 119.619 119.600 0.005 0.000 2.449 159 M HA 0.423 4.905 4.480 0.003 0.000 0.262 159 M C 1.045 177.295 176.300 -0.085 0.000 1.152 159 M CA 0.389 55.668 55.300 -0.036 0.000 1.104 159 M CB 0.203 32.781 32.600 -0.037 0.000 1.416 159 M HN 0.249 nan 8.290 nan 0.000 0.519 160 A N 2.002 124.763 122.820 -0.099 0.000 2.450 160 A HA 0.325 4.647 4.320 0.003 0.000 0.255 160 A C -1.592 175.894 177.584 -0.164 0.000 1.096 160 A CA -1.008 50.960 52.037 -0.115 0.000 0.778 160 A CB -0.193 18.749 19.000 -0.096 0.000 1.031 160 A HN 0.102 nan 8.150 nan 0.000 0.494 161 P HA -0.195 nan 4.420 nan 0.000 0.216 161 P C 0.938 178.125 177.300 -0.187 0.000 1.154 161 P CA 1.548 64.553 63.100 -0.158 0.000 0.865 161 P CB 0.249 31.881 31.700 -0.114 0.000 0.789 162 E N -0.586 119.521 120.200 -0.155 0.000 2.085 162 E HA -0.156 4.196 4.350 0.003 0.000 0.194 162 E C 2.111 178.579 176.600 -0.221 0.000 0.994 162 E CA 1.728 58.038 56.400 -0.151 0.000 0.801 162 E CB -1.131 28.509 29.700 -0.099 0.000 0.743 162 E HN 0.194 nan 8.360 nan 0.000 0.453 163 A N 0.280 122.945 122.820 -0.259 0.000 1.855 163 A HA -0.128 4.194 4.320 0.003 0.000 0.213 163 A C 2.422 179.539 177.584 -0.778 0.000 1.195 163 A CA 2.010 53.818 52.037 -0.381 0.000 0.610 163 A CB -1.180 17.673 19.000 -0.245 0.000 0.837 163 A HN 0.399 nan 8.150 nan 0.000 0.444 164 T N -0.073 114.006 114.554 -0.791 0.000 2.929 164 T HA -0.195 4.156 4.350 0.003 0.000 0.271 164 T C 1.703 175.972 174.700 -0.717 0.000 1.085 164 T CA 1.604 63.044 62.100 -1.100 0.000 1.125 164 T CB -0.551 68.011 68.868 -0.510 0.000 0.874 164 T HN 0.721 nan 8.240 nan 0.000 0.494 165 K N 1.331 121.449 120.400 -0.470 0.000 2.209 165 K HA -0.092 4.230 4.320 0.003 0.000 0.204 165 K C 1.851 178.263 176.600 -0.312 0.000 1.048 165 K CA 1.340 57.449 56.287 -0.297 0.000 0.940 165 K CB -0.433 31.937 32.500 -0.216 0.000 0.729 165 K HN 0.237 nan 8.250 nan 0.000 0.451 166 N N 0.397 118.787 118.700 -0.518 0.000 2.381 166 N HA -0.072 4.670 4.740 0.003 0.000 0.182 166 N C 1.348 176.719 175.510 -0.233 0.000 1.025 166 N CA 0.850 53.555 53.050 -0.575 0.000 0.888 166 N CB -0.172 37.462 38.487 -1.420 0.000 0.965 166 N HN 0.192 nan 8.380 nan 0.000 0.438 167 F N 1.622 121.419 119.950 -0.254 0.000 2.293 167 F HA 0.047 4.576 4.527 0.003 0.000 0.300 167 F C 2.253 178.014 175.800 -0.065 0.000 1.086 167 F CA -0.042 57.888 58.000 -0.117 0.000 1.375 167 F CB -1.077 37.869 39.000 -0.091 0.000 1.045 167 F HN -0.047 nan 8.300 nan 0.000 0.516 168 L N 0.694 121.976 121.223 0.099 0.000 1.978 168 L HA -0.225 4.117 4.340 0.003 0.000 0.218 168 L C 0.042 176.951 176.870 0.065 0.000 1.075 168 L CA 2.000 56.878 54.840 0.063 0.000 0.767 168 L CB -2.564 39.503 42.059 0.014 0.000 0.890 168 L HN 0.084 nan 8.230 nan 0.000 0.434 169 P HA -0.124 nan 4.420 nan 0.000 0.221 169 P C 1.994 179.337 177.300 0.071 0.000 1.150 169 P CA 1.304 64.439 63.100 0.058 0.000 0.800 169 P CB 0.063 31.794 31.700 0.052 0.000 0.787 170 L N -1.208 120.067 121.223 0.086 0.000 2.056 170 L HA -0.113 4.229 4.340 0.003 0.000 0.207 170 L C 2.703 179.597 176.870 0.040 0.000 1.078 170 L CA 1.224 56.105 54.840 0.069 0.000 0.749 170 L CB -0.844 41.266 42.059 0.086 0.000 0.901 170 L HN -0.091 nan 8.230 nan 0.000 0.433 171 L N -0.889 120.365 121.223 0.051 0.000 2.095 171 L HA -0.146 4.196 4.340 0.003 0.000 0.204 171 L C 2.220 179.158 176.870 0.113 0.000 1.080 171 L CA 0.768 55.639 54.840 0.052 0.000 0.759 171 L CB -0.474 41.621 42.059 0.061 0.000 0.914 171 L HN 0.177 nan 8.230 nan 0.000 0.439 172 D N 0.390 120.851 120.400 0.103 0.000 2.123 172 D HA -0.206 4.436 4.640 0.003 0.000 0.196 172 D C 2.180 178.546 176.300 0.111 0.000 0.992 172 D CA 1.465 55.527 54.000 0.104 0.000 0.833 172 D CB 0.126 40.970 40.800 0.073 0.000 0.954 172 D HN 0.256 nan 8.370 nan 0.000 0.455 173 A N -0.185 122.691 122.820 0.093 0.000 1.908 173 A HA -0.161 4.161 4.320 0.003 0.000 0.218 173 A C 2.548 180.209 177.584 0.127 0.000 1.181 173 A CA 1.833 53.925 52.037 0.092 0.000 0.627 173 A CB -0.773 18.269 19.000 0.069 0.000 0.818 173 A HN 0.211 nan 8.150 nan 0.000 0.445 174 V N -0.463 119.538 119.914 0.145 0.000 2.270 174 V HA -0.199 3.923 4.120 0.003 0.000 0.245 174 V C 2.755 179.093 176.094 0.406 0.000 1.043 174 V CA 2.236 64.665 62.300 0.216 0.000 1.014 174 V CB -0.987 30.888 31.823 0.087 0.000 0.645 174 V HN 0.543 nan 8.190 nan 0.000 0.447 175 S N -0.301 115.665 115.700 0.443 0.000 2.374 175 S HA -0.242 4.230 4.470 0.003 0.000 0.227 175 S C 2.111 176.840 174.600 0.214 0.000 1.037 175 S CA 1.755 60.183 58.200 0.379 0.000 1.024 175 S CB -0.358 62.990 63.200 0.246 0.000 0.861 175 S HN 0.520 nan 8.310 nan 0.000 0.456 176 R N 0.922 121.521 120.500 0.165 0.000 2.096 176 R HA -0.076 4.266 4.340 0.003 0.000 0.235 176 R C 1.725 178.109 176.300 0.139 0.000 1.127 176 R CA 1.489 57.660 56.100 0.119 0.000 0.968 176 R CB -0.347 30.006 30.300 0.088 0.000 0.861 176 R HN 0.334 nan 8.270 nan 0.000 0.440 177 D N -0.005 120.497 120.400 0.170 0.000 2.178 177 D HA -0.150 4.492 4.640 0.003 0.000 0.202 177 D C 1.491 177.892 176.300 0.168 0.000 0.974 177 D CA 0.871 54.963 54.000 0.154 0.000 0.841 177 D CB -0.194 40.700 40.800 0.156 0.000 0.953 177 D HN 0.091 nan 8.370 nan 0.000 0.478 178 F N 1.290 121.310 119.950 0.115 0.000 2.102 178 F HA -0.213 4.316 4.527 0.003 0.000 0.298 178 F C 2.249 178.030 175.800 -0.033 0.000 1.105 178 F CA 0.971 59.007 58.000 0.061 0.000 1.239 178 F CB -0.230 38.810 39.000 0.068 0.000 0.991 178 F HN -0.228 nan 8.300 nan 0.000 0.474 179 V N -0.427 119.582 119.914 0.159 0.000 2.282 179 V HA -0.361 3.760 4.120 0.003 0.000 0.249 179 V C 2.470 178.645 176.094 0.135 0.000 1.057 179 V CA 2.232 64.632 62.300 0.166 0.000 1.032 179 V CB -1.016 30.895 31.823 0.147 0.000 0.645 179 V HN 0.371 nan 8.190 nan 0.000 0.447 180 S N -0.426 115.344 115.700 0.117 0.000 2.359 180 S HA -0.195 4.277 4.470 0.003 0.000 0.224 180 S C 2.010 176.600 174.600 -0.016 0.000 1.035 180 S CA 1.571 59.835 58.200 0.106 0.000 1.018 180 S CB -0.329 62.911 63.200 0.067 0.000 0.876 180 S HN 0.385 nan 8.310 nan 0.000 0.448 181 V N 2.238 122.061 119.914 -0.152 0.000 2.252 181 V HA -0.226 3.895 4.120 0.003 0.000 0.249 181 V C 2.211 178.070 176.094 -0.392 0.000 1.056 181 V CA 1.782 63.910 62.300 -0.285 0.000 1.022 181 V CB -0.723 30.843 31.823 -0.427 0.000 0.641 181 V HN 0.435 nan 8.190 nan 0.000 0.445 182 L N -1.284 119.623 121.223 -0.527 0.000 2.056 182 L HA -0.169 4.173 4.340 0.003 0.000 0.207 182 L C 2.658 179.294 176.870 -0.389 0.000 1.078 182 L CA 1.493 55.926 54.840 -0.679 0.000 0.749 182 L CB -0.911 40.472 42.059 -1.127 0.000 0.901 182 L HN 0.425 nan 8.230 nan 0.000 0.433 183 H N 0.383 119.427 119.070 -0.044 0.000 2.352 183 H HA -0.133 4.425 4.556 0.003 0.000 0.299 183 H C 2.471 177.764 175.328 -0.059 0.000 1.097 183 H CA 1.438 57.515 56.048 0.049 0.000 1.311 183 H CB -0.056 29.755 29.762 0.081 0.000 1.377 183 H HN 0.308 nan 8.280 nan 0.000 0.504 184 R N 0.412 120.909 120.500 -0.005 0.000 2.081 184 R HA -0.058 4.284 4.340 0.003 0.000 0.235 184 R C 2.548 178.764 176.300 -0.140 0.000 1.131 184 R CA 0.838 56.898 56.100 -0.066 0.000 0.960 184 R CB -0.091 30.154 30.300 -0.091 0.000 0.856 184 R HN 0.272 nan 8.270 nan 0.000 0.436 185 R N 0.373 120.696 120.500 -0.296 0.000 2.120 185 R HA -0.061 4.280 4.340 0.003 0.000 0.234 185 R C 2.259 178.404 176.300 -0.258 0.000 1.123 185 R CA 1.135 56.962 56.100 -0.455 0.000 0.975 185 R CB -0.251 29.387 30.300 -1.102 0.000 0.866 185 R HN 0.253 nan 8.270 nan 0.000 0.446 186 I N 0.720 121.204 120.570 -0.143 0.000 2.163 186 I HA -0.280 3.892 4.170 0.003 0.000 0.240 186 I C 2.604 178.738 176.117 0.029 0.000 1.081 186 I CA 1.202 62.511 61.300 0.015 0.000 1.353 186 I CB -0.275 37.781 38.000 0.092 0.000 1.054 186 I HN 0.114 nan 8.210 nan 0.000 0.407 187 K N 1.554 121.969 120.400 0.026 0.000 2.044 187 K HA -0.287 4.035 4.320 0.003 0.000 0.210 187 K C 2.264 178.867 176.600 0.005 0.000 1.049 187 K CA 1.887 58.188 56.287 0.022 0.000 0.927 187 K CB -0.125 32.385 32.500 0.016 0.000 0.713 187 K HN 0.110 nan 8.250 nan 0.000 0.443 188 K N -0.076 120.313 120.400 -0.018 0.000 2.147 188 K HA -0.119 4.203 4.320 0.003 0.000 0.205 188 K C 1.879 178.482 176.600 0.005 0.000 1.049 188 K CA 1.189 57.466 56.287 -0.017 0.000 0.936 188 K CB -0.133 32.341 32.500 -0.044 0.000 0.722 188 K HN 0.251 nan 8.250 nan 0.000 0.446 189 A N 0.398 123.230 122.820 0.020 0.000 1.969 189 A HA 0.042 4.364 4.320 0.003 0.000 0.218 189 A C 1.662 179.262 177.584 0.028 0.000 1.169 189 A CA 1.495 53.559 52.037 0.045 0.000 0.635 189 A CB -0.740 18.313 19.000 0.089 0.000 0.810 189 A HN 0.598 nan 8.150 nan 0.000 0.445 190 G N -1.260 107.555 108.800 0.025 0.000 2.148 190 G HA2 -0.265 3.696 3.960 0.003 0.000 0.254 190 G HA3 -0.265 3.696 3.960 0.003 0.000 0.254 190 G C 0.762 175.678 174.900 0.028 0.000 0.981 190 G CA 1.259 46.374 45.100 0.025 0.000 0.670 190 G HN 1.648 nan 8.290 nan 0.000 0.528 191 S N -1.314 114.400 115.700 0.022 0.000 2.666 191 S HA 0.496 4.967 4.470 0.003 0.000 0.239 191 S C 1.673 176.289 174.600 0.025 0.000 1.031 191 S CA 0.994 59.205 58.200 0.018 0.000 1.015 191 S CB 0.844 64.035 63.200 -0.016 0.000 0.981 191 S HN 2.236 nan 8.310 nan 0.000 0.547 192 G N 1.193 110.019 108.800 0.044 0.000 2.225 192 G HA2 -0.229 3.732 3.960 0.003 0.000 0.264 192 G HA3 -0.229 3.732 3.960 0.003 0.000 0.264 192 G C -0.274 174.645 174.900 0.032 0.000 1.060 192 G CA 0.109 45.265 45.100 0.094 0.000 0.833 192 G HN 0.898 nan 8.290 nan 0.000 0.498 193 N N -1.683 116.975 118.700 -0.070 0.000 3.217 193 N HA 0.489 5.231 4.740 0.003 0.000 0.236 193 N C -1.616 173.835 175.510 -0.098 0.000 1.136 193 N CA -0.724 52.130 53.050 -0.327 0.000 0.997 193 N CB 0.971 39.156 38.487 -0.503 0.000 1.658 193 N HN 0.606 nan 8.380 nan 0.000 0.527 194 Y N 1.688 121.844 120.300 -0.240 0.000 2.386 194 Y HA 0.673 5.225 4.550 0.003 0.000 0.334 194 Y C -1.492 174.369 175.900 -0.064 0.000 1.002 194 Y CA -0.413 57.620 58.100 -0.113 0.000 1.068 194 Y CB 1.738 40.155 38.460 -0.072 0.000 1.203 194 Y HN 0.472 nan 8.280 nan 0.000 0.443 195 S N 3.322 118.561 115.700 -0.769 0.000 2.503 195 S HA 0.980 5.452 4.470 0.003 0.000 0.301 195 S C -0.435 173.617 174.600 -0.914 0.000 1.087 195 S CA -0.270 57.526 58.200 -0.673 0.000 1.042 195 S CB 1.740 64.724 63.200 -0.359 0.000 1.043 195 S HN 1.194 nan 8.310 nan 0.000 0.489 196 G N 1.006 109.490 108.800 -0.526 0.000 2.361 196 G HA2 0.357 4.319 3.960 0.003 0.000 0.299 196 G HA3 0.357 4.319 3.960 0.003 0.000 0.299 196 G C -2.299 172.580 174.900 -0.035 0.000 1.544 196 G CA -0.845 44.083 45.100 -0.288 0.000 0.860 196 G HN 0.551 nan 8.290 nan 0.000 0.610 197 D N 0.332 120.733 120.400 0.002 0.000 2.316 197 D HA 0.350 4.992 4.640 0.003 0.000 0.245 197 D C 1.426 177.805 176.300 0.132 0.000 1.171 197 D CA -0.606 53.416 54.000 0.036 0.000 0.856 197 D CB 0.915 41.700 40.800 -0.025 0.000 1.090 197 D HN 0.584 nan 8.370 nan 0.000 0.476 198 I N 0.914 121.618 120.570 0.223 0.000 3.914 198 I HA 0.136 4.308 4.170 0.003 0.000 0.333 198 I C 1.426 177.619 176.117 0.128 0.000 1.449 198 I CA -0.483 60.957 61.300 0.233 0.000 1.135 198 I CB 0.068 38.280 38.000 0.353 0.000 1.073 198 I HN 0.149 nan 8.210 nan 0.000 0.401 199 S N 1.047 116.768 115.700 0.034 0.000 2.359 199 S HA -0.241 4.230 4.470 0.003 0.000 0.223 199 S C 1.478 176.035 174.600 -0.072 0.000 1.039 199 S CA 1.833 59.955 58.200 -0.131 0.000 1.042 199 S CB -0.671 62.471 63.200 -0.097 0.000 0.915 199 S HN 0.504 nan 8.310 nan 0.000 0.439 200 D N 2.131 122.628 120.400 0.162 0.000 2.123 200 D HA -0.095 4.547 4.640 0.003 0.000 0.196 200 D C 1.709 178.156 176.300 0.245 0.000 0.992 200 D CA 1.418 55.592 54.000 0.291 0.000 0.833 200 D CB -0.586 40.309 40.800 0.158 0.000 0.954 200 D HN 0.502 nan 8.370 nan 0.000 0.455 201 D N 0.253 120.771 120.400 0.198 0.000 2.144 201 D HA -0.087 4.554 4.640 0.003 0.000 0.200 201 D C 2.376 178.897 176.300 0.368 0.000 0.978 201 D CA 0.391 54.563 54.000 0.287 0.000 0.833 201 D CB -0.098 40.864 40.800 0.271 0.000 0.961 201 D HN 0.270 nan 8.370 nan 0.000 0.470 202 L N -0.174 121.133 121.223 0.141 0.000 2.093 202 L HA -0.105 4.237 4.340 0.003 0.000 0.208 202 L C 2.470 179.339 176.870 -0.003 0.000 1.085 202 L CA 0.745 55.549 54.840 -0.060 0.000 0.755 202 L CB -0.444 41.427 42.059 -0.313 0.000 0.904 202 L HN -0.057 nan 8.230 nan 0.000 0.435 203 F N -0.008 120.010 119.950 0.113 0.000 2.134 203 F HA -0.203 4.326 4.527 0.003 0.000 0.299 203 F C 2.781 178.680 175.800 0.164 0.000 1.097 203 F CA 1.094 59.157 58.000 0.105 0.000 1.264 203 F CB -0.306 38.718 39.000 0.040 0.000 1.001 203 F HN -0.093 nan 8.300 nan 0.000 0.479 204 R N -0.566 120.151 120.500 0.362 0.000 2.092 204 R HA -0.166 4.176 4.340 0.003 0.000 0.231 204 R C 2.178 178.686 176.300 0.346 0.000 1.119 204 R CA 1.599 57.890 56.100 0.319 0.000 0.970 204 R CB -0.731 29.722 30.300 0.255 0.000 0.864 204 R HN 0.296 nan 8.270 nan 0.000 0.440 205 F N 1.506 121.587 119.950 0.218 0.000 2.069 205 F HA -0.197 4.332 4.527 0.003 0.000 0.298 205 F C 2.242 178.093 175.800 0.085 0.000 1.113 205 F CA 1.571 59.660 58.000 0.147 0.000 1.214 205 F CB -0.487 38.488 39.000 -0.042 0.000 0.978 205 F HN -0.034 nan 8.300 nan 0.000 0.474 206 A N -0.156 122.627 122.820 -0.062 0.000 1.940 206 A HA -0.207 4.114 4.320 0.003 0.000 0.219 206 A C 2.175 179.714 177.584 -0.075 0.000 1.176 206 A CA 1.641 53.581 52.037 -0.161 0.000 0.631 206 A CB -1.638 17.409 19.000 0.077 0.000 0.814 206 A HN 0.588 nan 8.150 nan 0.000 0.446 207 F N 0.665 120.595 119.950 -0.034 0.000 2.113 207 F HA -0.105 4.424 4.527 0.003 0.000 0.297 207 F C 2.302 178.062 175.800 -0.066 0.000 1.103 207 F CA 1.909 59.916 58.000 0.011 0.000 1.248 207 F CB -0.075 38.992 39.000 0.111 0.000 0.999 207 F HN 0.178 nan 8.300 nan 0.000 0.475 208 E N 0.318 120.510 120.200 -0.013 0.000 2.097 208 E HA -0.184 4.167 4.350 0.003 0.000 0.196 208 E C 2.390 178.822 176.600 -0.279 0.000 1.000 208 E CA 1.565 57.885 56.400 -0.133 0.000 0.804 208 E CB -0.626 29.061 29.700 -0.021 0.000 0.740 208 E HN 0.397 nan 8.360 nan 0.000 0.454 209 S N 0.925 116.385 115.700 -0.399 0.000 2.345 209 S HA -0.149 4.322 4.470 0.003 0.000 0.220 209 S C 2.052 176.442 174.600 -0.349 0.000 1.031 209 S CA 0.933 58.883 58.200 -0.417 0.000 0.996 209 S CB -0.283 62.539 63.200 -0.630 0.000 0.882 209 S HN 0.163 nan 8.310 nan 0.000 0.445 210 I N 2.369 122.734 120.570 -0.341 0.000 2.286 210 I HA -0.178 3.994 4.170 0.003 0.000 0.248 210 I C 2.460 178.335 176.117 -0.403 0.000 1.115 210 I CA 1.690 62.791 61.300 -0.332 0.000 1.392 210 I CB -0.790 37.072 38.000 -0.230 0.000 1.065 210 I HN 0.469 nan 8.210 nan 0.000 0.418 211 T N -1.991 112.282 114.554 -0.468 0.000 2.821 211 T HA -0.132 4.220 4.350 0.003 0.000 0.267 211 T C 1.929 176.485 174.700 -0.239 0.000 1.046 211 T CA 1.423 63.285 62.100 -0.397 0.000 1.139 211 T CB -0.704 67.821 68.868 -0.572 0.000 0.871 211 T HN 0.285 nan 8.240 nan 0.000 0.454 212 N N 1.585 120.144 118.700 -0.235 0.000 2.142 212 N HA -0.090 4.652 4.740 0.003 0.000 0.186 212 N C 2.028 177.443 175.510 -0.159 0.000 1.023 212 N CA 1.683 54.646 53.050 -0.145 0.000 0.852 212 N CB -0.444 37.974 38.487 -0.115 0.000 0.998 212 N HN 0.522 nan 8.380 nan 0.000 0.424 213 V N -1.705 118.045 119.914 -0.273 0.000 2.719 213 V HA 0.045 4.167 4.120 0.003 0.000 0.252 213 V C 2.013 177.911 176.094 -0.327 0.000 1.065 213 V CA 1.072 63.172 62.300 -0.332 0.000 1.086 213 V CB -0.520 30.839 31.823 -0.773 0.000 0.700 213 V HN 0.172 nan 8.190 nan 0.000 0.467 214 I N -0.808 119.489 120.570 -0.457 0.000 2.277 214 I HA 0.002 4.174 4.170 0.003 0.000 0.243 214 I C 2.207 177.896 176.117 -0.713 0.000 1.094 214 I CA 1.855 62.761 61.300 -0.657 0.000 1.393 214 I CB -0.139 37.267 38.000 -0.990 0.000 1.078 214 I HN 0.245 nan 8.210 nan 0.000 0.417 215 F N 0.115 119.884 119.950 -0.301 0.000 2.731 215 F HA 0.291 4.819 4.527 0.003 0.000 0.298 215 F C 1.777 177.536 175.800 -0.068 0.000 1.106 215 F CA 0.312 58.145 58.000 -0.279 0.000 1.329 215 F CB 0.192 39.047 39.000 -0.242 0.000 1.100 215 F HN 0.140 nan 8.300 nan 0.000 0.592 216 G N 1.519 110.342 108.800 0.037 0.000 2.233 216 G HA2 -0.302 3.659 3.960 0.003 0.000 0.270 216 G HA3 -0.302 3.659 3.960 0.003 0.000 0.270 216 G C -0.174 174.762 174.900 0.060 0.000 1.011 216 G CA 0.300 45.420 45.100 0.034 0.000 0.762 216 G HN 0.446 nan 8.290 nan 0.000 0.511 217 E N -0.562 119.682 120.200 0.073 0.000 2.292 217 E HA 0.457 4.809 4.350 0.003 0.000 0.272 217 E C -0.021 176.576 176.600 -0.005 0.000 0.881 217 E CA -1.222 55.201 56.400 0.037 0.000 0.754 217 E CB 1.341 31.066 29.700 0.043 0.000 1.201 217 E HN 0.067 nan 8.360 nan 0.000 0.425 218 R N 2.005 122.503 120.500 -0.003 0.000 2.491 218 R HA 0.087 4.429 4.340 0.003 0.000 0.283 218 R C 0.593 176.887 176.300 -0.010 0.000 1.072 218 R CA 0.001 56.099 56.100 -0.004 0.000 1.048 218 R CB 0.507 30.818 30.300 0.019 0.000 0.983 218 R HN 0.594 nan 8.270 nan 0.000 0.450 219 Q N 0.575 120.374 119.800 -0.002 0.000 2.356 219 Q HA 0.125 4.467 4.340 0.003 0.000 0.205 219 Q C 0.741 176.790 176.000 0.081 0.000 0.901 219 Q CA 0.568 56.392 55.803 0.035 0.000 0.938 219 Q CB 0.642 29.436 28.738 0.094 0.000 1.081 219 Q HN 0.984 nan 8.270 nan 0.000 0.517 220 G N 1.825 110.669 108.800 0.074 0.000 2.221 220 G HA2 -0.256 3.706 3.960 0.003 0.000 0.265 220 G HA3 -0.256 3.706 3.960 0.003 0.000 0.265 220 G C 0.660 175.618 174.900 0.097 0.000 1.041 220 G CA 0.548 45.693 45.100 0.075 0.000 0.807 220 G HN 0.164 nan 8.290 nan 0.000 0.502 221 M N -0.755 118.929 119.600 0.140 0.000 2.595 221 M HA 0.290 4.772 4.480 0.003 0.000 0.248 221 M C 2.208 178.596 176.300 0.146 0.000 1.119 221 M CA 0.625 56.018 55.300 0.156 0.000 1.079 221 M CB -0.396 32.349 32.600 0.241 0.000 1.472 221 M HN 0.427 nan 8.290 nan 0.000 0.501 222 L N -0.504 120.803 121.223 0.139 0.000 2.640 222 L HA 0.116 4.458 4.340 0.003 0.000 0.230 222 L C 0.678 177.583 176.870 0.058 0.000 1.123 222 L CA -0.147 54.767 54.840 0.123 0.000 0.900 222 L CB 0.029 42.194 42.059 0.176 0.000 1.146 222 L HN 0.119 nan 8.230 nan 0.000 0.484 223 E N 0.627 120.859 120.200 0.052 0.000 2.371 223 E HA 0.038 4.390 4.350 0.003 0.000 0.257 223 E C 0.578 177.184 176.600 0.010 0.000 1.134 223 E CA -0.167 56.249 56.400 0.026 0.000 0.919 223 E CB 0.899 30.617 29.700 0.030 0.000 1.025 223 E HN 0.150 nan 8.360 nan 0.000 0.438 224 E N -0.094 120.104 120.200 -0.003 0.000 2.110 224 E HA -0.063 4.289 4.350 0.003 0.000 0.193 224 E C 0.219 176.818 176.600 -0.002 0.000 0.988 224 E CA 0.833 57.226 56.400 -0.012 0.000 0.804 224 E CB 0.241 29.930 29.700 -0.018 0.000 0.745 224 E HN 0.086 nan 8.360 nan 0.000 0.458 225 V N 1.915 121.832 119.914 0.005 0.000 2.398 225 V HA 0.200 4.322 4.120 0.003 0.000 0.286 225 V C -0.129 175.976 176.094 0.017 0.000 1.026 225 V CA -0.412 61.893 62.300 0.008 0.000 0.868 225 V CB 1.802 33.629 31.823 0.007 0.000 0.982 225 V HN -0.126 nan 8.190 nan 0.000 0.443 226 V N 4.200 124.124 119.914 0.018 0.000 2.628 226 V HA 0.405 4.527 4.120 0.003 0.000 0.306 226 V C 0.245 176.353 176.094 0.023 0.000 1.045 226 V CA -0.981 61.335 62.300 0.026 0.000 0.905 226 V CB 2.232 34.071 31.823 0.026 0.000 0.997 226 V HN 0.894 nan 8.190 nan 0.000 0.436 227 N N 6.407 125.127 118.700 0.034 0.000 2.417 227 N HA 0.065 4.807 4.740 0.003 0.000 0.272 227 N C -1.338 174.180 175.510 0.013 0.000 1.304 227 N CA -1.268 51.802 53.050 0.033 0.000 0.906 227 N CB 1.313 39.836 38.487 0.059 0.000 1.135 227 N HN 0.357 nan 8.380 nan 0.000 0.483 228 P HA -0.081 nan 4.420 nan 0.000 0.221 228 P C 0.604 177.898 177.300 -0.011 0.000 1.150 228 P CA 0.878 63.974 63.100 -0.008 0.000 0.800 228 P CB 0.585 32.281 31.700 -0.007 0.000 0.787 229 E N 0.342 120.544 120.200 0.004 0.000 2.107 229 E HA -0.058 4.293 4.350 0.003 0.000 0.191 229 E C 2.198 178.809 176.600 0.020 0.000 0.982 229 E CA 1.267 57.672 56.400 0.007 0.000 0.809 229 E CB -0.981 28.724 29.700 0.009 0.000 0.756 229 E HN 0.195 nan 8.360 nan 0.000 0.459 230 A N 0.956 123.791 122.820 0.024 0.000 1.930 230 A HA -0.228 4.094 4.320 0.003 0.000 0.217 230 A C 2.195 179.662 177.584 -0.195 0.000 1.175 230 A CA 1.784 53.795 52.037 -0.044 0.000 0.627 230 A CB -0.461 18.541 19.000 0.004 0.000 0.815 230 A HN 0.162 nan 8.150 nan 0.000 0.443 231 Q N -0.115 119.610 119.800 -0.125 0.000 2.135 231 Q HA -0.151 4.191 4.340 0.003 0.000 0.204 231 Q C 2.169 178.103 176.000 -0.111 0.000 0.981 231 Q CA 2.012 57.739 55.803 -0.127 0.000 0.856 231 Q CB -0.298 28.397 28.738 -0.071 0.000 0.902 231 Q HN 0.640 nan 8.270 nan 0.000 0.425 232 R N -1.286 119.175 120.500 -0.064 0.000 2.096 232 R HA -0.123 4.219 4.340 0.003 0.000 0.235 232 R C 2.048 178.308 176.300 -0.066 0.000 1.127 232 R CA 1.292 57.355 56.100 -0.061 0.000 0.968 232 R CB -0.364 29.915 30.300 -0.034 0.000 0.861 232 R HN 0.353 nan 8.270 nan 0.000 0.440 233 F N 1.112 120.957 119.950 -0.176 0.000 2.075 233 F HA -0.194 4.334 4.527 0.003 0.000 0.297 233 F C 1.903 177.573 175.800 -0.218 0.000 1.113 233 F CA 1.560 59.457 58.000 -0.173 0.000 1.218 233 F CB -0.213 38.729 39.000 -0.098 0.000 0.984 233 F HN -0.075 nan 8.300 nan 0.000 0.472 234 I N 0.355 120.814 120.570 -0.184 0.000 2.163 234 I HA -0.350 3.821 4.170 0.003 0.000 0.243 234 I C 1.934 177.868 176.117 -0.304 0.000 1.085 234 I CA 1.731 62.885 61.300 -0.243 0.000 1.347 234 I CB -0.603 37.262 38.000 -0.224 0.000 1.044 234 I HN 0.142 nan 8.210 nan 0.000 0.408 235 D N 0.961 121.202 120.400 -0.265 0.000 2.144 235 D HA -0.118 4.523 4.640 0.003 0.000 0.200 235 D C 2.249 178.399 176.300 -0.250 0.000 0.978 235 D CA 1.420 55.276 54.000 -0.239 0.000 0.833 235 D CB -0.263 40.432 40.800 -0.175 0.000 0.961 235 D HN 0.362 nan 8.370 nan 0.000 0.470 236 A N 0.650 123.272 122.820 -0.331 0.000 1.933 236 A HA -0.138 4.184 4.320 0.003 0.000 0.218 236 A C 2.322 179.578 177.584 -0.547 0.000 1.175 236 A CA 0.810 52.598 52.037 -0.416 0.000 0.628 236 A CB -0.698 18.030 19.000 -0.454 0.000 0.814 236 A HN 0.179 nan 8.150 nan 0.000 0.444 237 I N -2.026 118.195 120.570 -0.583 0.000 2.179 237 I HA -0.281 3.891 4.170 0.003 0.000 0.242 237 I C 2.445 178.326 176.117 -0.393 0.000 1.088 237 I CA 1.847 62.785 61.300 -0.602 0.000 1.357 237 I CB -0.374 37.359 38.000 -0.444 0.000 1.051 237 I HN 0.556 nan 8.210 nan 0.000 0.409 238 Y N 1.241 121.349 120.300 -0.320 0.000 2.224 238 Y HA -0.270 4.282 4.550 0.003 0.000 0.289 238 Y C 2.603 178.432 175.900 -0.120 0.000 1.146 238 Y CA 1.497 59.501 58.100 -0.160 0.000 1.182 238 Y CB -0.176 38.086 38.460 -0.330 0.000 0.983 238 Y HN 0.152 nan 8.280 nan 0.000 0.524 239 Q N -0.293 119.329 119.800 -0.296 0.000 2.079 239 Q HA -0.215 4.127 4.340 0.003 0.000 0.200 239 Q C 2.429 178.227 176.000 -0.337 0.000 0.974 239 Q CA 1.579 57.207 55.803 -0.291 0.000 0.840 239 Q CB -0.553 28.052 28.738 -0.223 0.000 0.898 239 Q HN 0.524 nan 8.270 nan 0.000 0.430 240 M N -0.253 119.005 119.600 -0.569 0.000 2.082 240 M HA -0.199 4.283 4.480 0.003 0.000 0.258 240 M C 1.818 177.900 176.300 -0.364 0.000 1.069 240 M CA 1.669 56.497 55.300 -0.787 0.000 1.102 240 M CB -0.659 31.056 32.600 -1.474 0.000 1.336 240 M HN 0.149 nan 8.290 nan 0.000 0.404 241 F N -1.208 118.614 119.950 -0.213 0.000 2.098 241 F HA -0.234 4.295 4.527 0.003 0.000 0.294 241 F C 2.575 178.318 175.800 -0.095 0.000 1.107 241 F CA 1.505 59.478 58.000 -0.045 0.000 1.234 241 F CB -0.888 38.065 39.000 -0.079 0.000 1.002 241 F HN 0.319 nan 8.300 nan 0.000 0.472 242 H N 0.548 119.501 119.070 -0.195 0.000 2.289 242 H HA -0.199 4.359 4.556 0.003 0.000 0.296 242 H C 2.277 177.564 175.328 -0.069 0.000 1.091 242 H CA 2.480 58.380 56.048 -0.247 0.000 1.274 242 H CB -0.643 28.792 29.762 -0.546 0.000 1.364 242 H HN 0.211 nan 8.280 nan 0.000 0.490 243 T N -2.799 111.706 114.554 -0.081 0.000 3.113 243 T HA -0.014 4.338 4.350 0.003 0.000 0.263 243 T C 2.103 176.777 174.700 -0.044 0.000 1.143 243 T CA 0.852 62.918 62.100 -0.057 0.000 1.090 243 T CB -0.343 68.570 68.868 0.074 0.000 0.922 243 T HN 0.217 nan 8.240 nan 0.000 0.521 244 S N 0.886 116.609 115.700 0.039 0.000 2.402 244 S HA -0.008 4.464 4.470 0.003 0.000 0.229 244 S C 2.103 176.662 174.600 -0.068 0.000 1.021 244 S CA 0.815 59.016 58.200 0.001 0.000 0.974 244 S CB -0.391 62.987 63.200 0.297 0.000 0.800 244 S HN 0.444 nan 8.310 nan 0.000 0.484 245 V N 2.535 122.394 119.914 -0.091 0.000 2.307 245 V HA -0.084 4.038 4.120 0.003 0.000 0.245 245 V C -0.850 175.174 176.094 -0.117 0.000 1.045 245 V CA 1.550 63.796 62.300 -0.090 0.000 1.024 245 V CB -1.784 29.928 31.823 -0.185 0.000 0.651 245 V HN 0.323 nan 8.190 nan 0.000 0.449 246 P HA -0.084 nan 4.420 nan 0.000 0.228 246 P C 1.320 178.584 177.300 -0.059 0.000 1.151 246 P CA 1.346 64.343 63.100 -0.170 0.000 0.770 246 P CB -0.103 31.508 31.700 -0.148 0.000 0.786 247 M N -2.649 116.904 119.600 -0.077 0.000 2.356 247 M HA 0.123 4.605 4.480 0.003 0.000 0.262 247 M C 1.342 177.701 176.300 0.098 0.000 1.097 247 M CA -0.063 55.180 55.300 -0.095 0.000 0.991 247 M CB -0.058 32.194 32.600 -0.581 0.000 1.450 247 M HN -0.099 nan 8.290 nan 0.000 0.495 248 L N 1.429 122.750 121.223 0.164 0.000 2.083 248 L HA -0.083 4.259 4.340 0.003 0.000 0.209 248 L C 1.409 178.489 176.870 0.349 0.000 1.083 248 L CA 1.786 56.780 54.840 0.257 0.000 0.752 248 L CB -0.186 42.047 42.059 0.290 0.000 0.899 248 L HN 0.342 nan 8.230 nan 0.000 0.433 249 N N -0.737 118.187 118.700 0.373 0.000 2.238 249 N HA 0.221 4.963 4.740 0.003 0.000 0.222 249 N C -0.534 175.176 175.510 0.333 0.000 1.133 249 N CA 0.041 53.281 53.050 0.317 0.000 0.854 249 N CB 0.828 39.482 38.487 0.278 0.000 1.041 249 N HN 0.266 nan 8.380 nan 0.000 0.510 250 L N 1.732 123.227 121.223 0.454 0.000 2.334 250 L HA 0.538 4.880 4.340 0.003 0.000 0.273 250 L C -2.202 174.908 176.870 0.400 0.000 1.013 250 L CA -1.928 53.212 54.840 0.500 0.000 0.816 250 L CB 1.819 44.235 42.059 0.595 0.000 1.278 250 L HN -0.198 nan 8.230 nan 0.000 0.431 251 P HA 0.171 nan 4.420 nan 0.000 0.274 251 P C -2.300 174.656 177.300 -0.572 0.000 1.237 251 P CA -1.563 61.511 63.100 -0.043 0.000 0.793 251 P CB 0.335 32.056 31.700 0.034 0.000 0.977 252 P HA -0.205 nan 4.420 nan 0.000 0.217 252 P C 0.977 177.676 177.300 -1.000 0.000 1.148 252 P CA 1.441 63.508 63.100 -1.722 0.000 0.828 252 P CB -0.064 31.140 31.700 -0.826 0.000 0.783 253 D N -0.347 119.752 120.400 -0.501 0.000 2.190 253 D HA -0.115 4.527 4.640 0.003 0.000 0.200 253 D C 1.907 178.070 176.300 -0.228 0.000 0.992 253 D CA 0.973 54.796 54.000 -0.295 0.000 0.854 253 D CB -0.383 40.317 40.800 -0.166 0.000 0.936 253 D HN 0.274 nan 8.370 nan 0.000 0.462 254 L N -0.923 120.207 121.223 -0.155 0.000 2.477 254 L HA 0.101 4.443 4.340 0.003 0.000 0.220 254 L C 2.188 179.169 176.870 0.184 0.000 1.106 254 L CA -0.115 54.766 54.840 0.068 0.000 0.851 254 L CB -0.260 41.963 42.059 0.272 0.000 0.994 254 L HN -0.010 nan 8.230 nan 0.000 0.462 255 F N 1.619 121.535 119.950 -0.057 0.000 2.010 255 F HA -0.279 4.250 4.527 0.003 0.000 0.296 255 F C 2.780 178.496 175.800 -0.140 0.000 1.146 255 F CA 1.102 59.040 58.000 -0.103 0.000 1.181 255 F CB -0.339 38.437 39.000 -0.373 0.000 0.965 255 F HN 0.118 nan 8.300 nan 0.000 0.480 256 R N 0.212 120.670 120.500 -0.069 0.000 2.193 256 R HA -0.136 4.206 4.340 0.003 0.000 0.229 256 R C 1.719 177.955 176.300 -0.106 0.000 1.110 256 R CA 1.031 57.063 56.100 -0.113 0.000 0.988 256 R CB -0.619 29.552 30.300 -0.215 0.000 0.871 256 R HN 0.281 nan 8.270 nan 0.000 0.458 257 L N -0.423 120.673 121.223 -0.211 0.000 2.168 257 L HA 0.190 4.532 4.340 0.003 0.000 0.203 257 L C 1.246 177.774 176.870 -0.570 0.000 1.078 257 L CA 1.504 56.051 54.840 -0.488 0.000 0.780 257 L CB 0.064 41.672 42.059 -0.750 0.000 0.939 257 L HN 0.095 nan 8.230 nan 0.000 0.451 258 F N -1.931 118.064 119.950 0.076 0.000 2.728 258 F HA 0.300 4.829 4.527 0.003 0.000 0.314 258 F C 1.055 176.915 175.800 0.099 0.000 1.094 258 F CA -0.321 57.731 58.000 0.087 0.000 1.217 258 F CB 0.453 39.515 39.000 0.103 0.000 1.056 258 F HN -0.222 nan 8.300 nan 0.000 0.577 259 R N -0.055 120.591 120.500 0.243 0.000 2.637 259 R HA 0.213 4.554 4.340 0.003 0.000 0.446 259 R C 0.917 177.339 176.300 0.204 0.000 1.024 259 R CA 0.180 56.397 56.100 0.195 0.000 1.080 259 R CB -0.634 29.771 30.300 0.175 0.000 1.421 259 R HN 0.083 nan 8.270 nan 0.000 0.593 260 T N 0.791 115.450 114.554 0.176 0.000 2.653 260 T HA -0.215 4.137 4.350 0.003 0.000 0.268 260 T C 1.756 176.590 174.700 0.223 0.000 1.035 260 T CA 1.398 63.620 62.100 0.203 0.000 1.154 260 T CB 0.236 69.179 68.868 0.124 0.000 0.862 260 T HN 0.244 nan 8.240 nan 0.000 0.441 261 K N 0.368 120.859 120.400 0.152 0.000 2.057 261 K HA -0.116 4.206 4.320 0.003 0.000 0.207 261 K C 2.436 179.105 176.600 0.116 0.000 1.049 261 K CA 1.455 57.811 56.287 0.116 0.000 0.931 261 K CB -0.370 32.179 32.500 0.082 0.000 0.714 261 K HN 0.262 nan 8.250 nan 0.000 0.440 262 T N 0.788 115.418 114.554 0.126 0.000 2.777 262 T HA -0.160 4.191 4.350 0.003 0.000 0.266 262 T C 1.199 176.002 174.700 0.172 0.000 1.040 262 T CA 1.167 63.328 62.100 0.102 0.000 1.141 262 T CB -0.272 68.626 68.868 0.050 0.000 0.868 262 T HN 0.487 nan 8.240 nan 0.000 0.444 263 W N 2.322 123.647 121.300 0.042 0.000 2.358 263 W HA -0.110 4.552 4.660 0.003 0.000 0.303 263 W C 2.173 178.786 176.519 0.158 0.000 1.208 263 W CA 1.221 58.625 57.345 0.099 0.000 1.274 263 W CB -0.255 29.277 29.460 0.119 0.000 1.138 263 W HN 0.183 nan 8.180 nan 0.000 0.515 264 K N 0.400 120.848 120.400 0.080 0.000 2.009 264 K HA -0.237 4.084 4.320 0.003 0.000 0.210 264 K C 1.518 178.057 176.600 -0.102 0.000 1.049 264 K CA 2.269 58.530 56.287 -0.043 0.000 0.929 264 K CB -0.463 32.073 32.500 0.060 0.000 0.714 264 K HN -0.029 nan 8.250 nan 0.000 0.440 265 D N -0.767 119.613 120.400 -0.033 0.000 2.144 265 D HA -0.147 4.495 4.640 0.003 0.000 0.200 265 D C 1.846 178.087 176.300 -0.099 0.000 0.978 265 D CA 1.103 55.071 54.000 -0.054 0.000 0.833 265 D CB -0.314 40.480 40.800 -0.009 0.000 0.961 265 D HN 0.379 nan 8.370 nan 0.000 0.470 266 H N 0.305 119.267 119.070 -0.180 0.000 2.321 266 H HA -0.047 4.511 4.556 0.003 0.000 0.300 266 H C 1.960 177.103 175.328 -0.308 0.000 1.087 266 H CA 1.317 57.237 56.048 -0.213 0.000 1.319 266 H CB -0.179 29.528 29.762 -0.092 0.000 1.379 266 H HN -0.104 nan 8.280 nan 0.000 0.501 267 V N 0.628 120.294 119.914 -0.413 0.000 2.343 267 V HA -0.277 3.844 4.120 0.003 0.000 0.247 267 V C 2.697 178.586 176.094 -0.341 0.000 1.051 267 V CA 1.693 63.720 62.300 -0.454 0.000 1.036 267 V CB -1.230 30.279 31.823 -0.524 0.000 0.654 267 V HN 0.691 nan 8.190 nan 0.000 0.451 268 A N -0.142 122.515 122.820 -0.270 0.000 1.933 268 A HA -0.114 4.208 4.320 0.003 0.000 0.218 268 A C 2.418 179.855 177.584 -0.245 0.000 1.175 268 A CA 2.102 54.016 52.037 -0.205 0.000 0.628 268 A CB -0.716 18.195 19.000 -0.149 0.000 0.814 268 A HN 0.568 nan 8.150 nan 0.000 0.444 269 A N -1.272 121.339 122.820 -0.347 0.000 1.858 269 A HA -0.153 4.169 4.320 0.003 0.000 0.216 269 A C 2.004 179.271 177.584 -0.529 0.000 1.190 269 A CA 1.336 53.100 52.037 -0.456 0.000 0.617 269 A CB -1.049 17.614 19.000 -0.561 0.000 0.827 269 A HN 0.732 nan 8.150 nan 0.000 0.443 270 W N 0.459 121.321 121.300 -0.730 0.000 2.325 270 W HA -0.184 4.478 4.660 0.003 0.000 0.299 270 W C 1.871 178.226 176.519 -0.274 0.000 1.215 270 W CA 1.041 57.944 57.345 -0.737 0.000 1.244 270 W CB -0.152 28.353 29.460 -1.592 0.000 1.140 270 W HN 0.350 nan 8.180 nan 0.000 0.523 271 D N -0.236 120.158 120.400 -0.009 0.000 2.123 271 D HA -0.179 4.463 4.640 0.003 0.000 0.196 271 D C 2.220 178.563 176.300 0.071 0.000 0.992 271 D CA 1.673 55.723 54.000 0.083 0.000 0.833 271 D CB -0.780 40.005 40.800 -0.025 0.000 0.954 271 D HN 0.004 nan 8.370 nan 0.000 0.455 272 V N 1.205 121.098 119.914 -0.036 0.000 2.261 272 V HA -0.237 3.885 4.120 0.003 0.000 0.246 272 V C 2.576 178.701 176.094 0.053 0.000 1.047 272 V CA 1.170 63.456 62.300 -0.023 0.000 1.015 272 V CB -0.430 31.327 31.823 -0.111 0.000 0.642 272 V HN 0.176 nan 8.190 nan 0.000 0.446 273 I N -0.913 119.603 120.570 -0.089 0.000 2.118 273 I HA -0.314 3.857 4.170 0.003 0.000 0.241 273 I C 2.336 178.551 176.117 0.163 0.000 1.070 273 I CA 2.161 63.413 61.300 -0.080 0.000 1.327 273 I CB -0.423 37.332 38.000 -0.407 0.000 1.034 273 I HN 0.202 nan 8.210 nan 0.000 0.405 274 F N 0.367 120.417 119.950 0.168 0.000 2.146 274 F HA -0.194 4.335 4.527 0.003 0.000 0.298 274 F C 2.779 178.642 175.800 0.105 0.000 1.096 274 F CA 1.462 59.559 58.000 0.162 0.000 1.275 274 F CB -0.391 38.701 39.000 0.154 0.000 1.008 274 F HN -0.049 nan 8.300 nan 0.000 0.480 275 S N 0.195 116.044 115.700 0.247 0.000 2.353 275 S HA -0.231 4.240 4.470 0.003 0.000 0.222 275 S C 1.898 176.513 174.600 0.024 0.000 1.035 275 S CA 1.587 59.857 58.200 0.117 0.000 1.025 275 S CB -0.325 62.914 63.200 0.065 0.000 0.902 275 S HN 0.330 nan 8.310 nan 0.000 0.440 276 K N 1.198 121.590 120.400 -0.013 0.000 2.103 276 K HA 0.128 4.450 4.320 0.003 0.000 0.204 276 K C 2.410 178.739 176.600 -0.453 0.000 1.052 276 K CA 0.908 57.004 56.287 -0.318 0.000 0.945 276 K CB -0.280 32.047 32.500 -0.289 0.000 0.722 276 K HN 0.313 nan 8.250 nan 0.000 0.443 277 A N 2.236 125.014 122.820 -0.070 0.000 1.883 277 A HA -0.231 4.091 4.320 0.003 0.000 0.217 277 A C 1.533 179.176 177.584 0.098 0.000 1.186 277 A CA 2.062 54.145 52.037 0.076 0.000 0.624 277 A CB -0.525 18.555 19.000 0.134 0.000 0.822 277 A HN 0.169 nan 8.150 nan 0.000 0.444 278 D N 0.162 120.622 120.400 0.101 0.000 2.092 278 D HA -0.154 4.487 4.640 0.003 0.000 0.193 278 D C 1.814 178.176 176.300 0.103 0.000 0.994 278 D CA 1.408 55.486 54.000 0.130 0.000 0.828 278 D CB -0.486 40.405 40.800 0.152 0.000 0.963 278 D HN 0.518 nan 8.370 nan 0.000 0.450 279 I N 0.023 120.591 120.570 -0.004 0.000 2.118 279 I HA -0.358 3.814 4.170 0.003 0.000 0.241 279 I C 2.253 178.387 176.117 0.029 0.000 1.070 279 I CA 1.360 62.640 61.300 -0.032 0.000 1.327 279 I CB -0.449 37.456 38.000 -0.158 0.000 1.034 279 I HN 0.116 nan 8.210 nan 0.000 0.405 280 Y N 0.789 121.075 120.300 -0.022 0.000 2.053 280 Y HA -0.312 4.240 4.550 0.003 0.000 0.277 280 Y C 2.981 178.877 175.900 -0.007 0.000 1.159 280 Y CA 1.566 59.565 58.100 -0.168 0.000 1.125 280 Y CB -0.886 37.368 38.460 -0.343 0.000 0.969 280 Y HN 0.173 nan 8.280 nan 0.000 0.492 281 T N -0.275 114.487 114.554 0.347 0.000 2.746 281 T HA -0.286 4.065 4.350 0.003 0.000 0.267 281 T C 1.748 176.724 174.700 0.459 0.000 1.039 281 T CA 1.652 63.994 62.100 0.404 0.000 1.142 281 T CB -0.378 68.640 68.868 0.249 0.000 0.866 281 T HN 0.394 nan 8.240 nan 0.000 0.444 282 Q N 0.820 120.846 119.800 0.376 0.000 2.046 282 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 282 Q C 2.151 178.408 176.000 0.429 0.000 0.975 282 Q CA 1.271 57.302 55.803 0.380 0.000 0.836 282 Q CB -0.111 28.808 28.738 0.301 0.000 0.896 282 Q HN 0.376 nan 8.270 nan 0.000 0.428 283 N N 0.345 119.248 118.700 0.338 0.000 2.094 283 N HA -0.195 4.546 4.740 0.003 0.000 0.191 283 N C 1.488 177.182 175.510 0.308 0.000 1.023 283 N CA 1.277 54.504 53.050 0.296 0.000 0.857 283 N CB -0.638 37.963 38.487 0.189 0.000 1.013 283 N HN 0.276 nan 8.380 nan 0.000 0.426 284 F N 0.558 120.620 119.950 0.186 0.000 2.161 284 F HA -0.229 4.300 4.527 0.003 0.000 0.300 284 F C 2.417 178.338 175.800 0.201 0.000 1.089 284 F CA 1.182 59.289 58.000 0.178 0.000 1.282 284 F CB -0.414 38.728 39.000 0.237 0.000 1.010 284 F HN 0.081 nan 8.300 nan 0.000 0.485 285 Y N -1.047 119.409 120.300 0.260 0.000 2.200 285 Y HA -0.222 4.330 4.550 0.003 0.000 0.290 285 Y C 1.932 177.691 175.900 -0.235 0.000 1.137 285 Y CA 1.854 59.958 58.100 0.007 0.000 1.163 285 Y CB -0.752 37.661 38.460 -0.078 0.000 0.988 285 Y HN 0.117 nan 8.280 nan 0.000 0.518 286 W N 0.910 122.336 121.300 0.210 0.000 2.409 286 W HA -0.058 4.604 4.660 0.003 0.000 0.299 286 W C 2.260 178.746 176.519 -0.056 0.000 1.203 286 W CA 1.287 58.669 57.345 0.062 0.000 1.298 286 W CB -0.170 29.361 29.460 0.118 0.000 1.127 286 W HN 0.039 nan 8.180 nan 0.000 0.528 287 E N 0.137 120.419 120.200 0.136 0.000 2.204 287 E HA -0.226 4.126 4.350 0.003 0.000 0.195 287 E C 1.973 178.503 176.600 -0.117 0.000 0.990 287 E CA 0.992 57.389 56.400 -0.004 0.000 0.821 287 E CB -0.355 29.308 29.700 -0.062 0.000 0.750 287 E HN 0.162 nan 8.360 nan 0.000 0.477 288 L N 0.773 121.853 121.223 -0.238 0.000 2.083 288 L HA -0.140 4.202 4.340 0.003 0.000 0.209 288 L C 2.026 178.797 176.870 -0.164 0.000 1.083 288 L CA 1.684 56.367 54.840 -0.261 0.000 0.752 288 L CB 0.021 41.864 42.059 -0.360 0.000 0.899 288 L HN -0.125 nan 8.230 nan 0.000 0.433 289 R N -1.444 118.963 120.500 -0.156 0.000 2.193 289 R HA -0.012 4.330 4.340 0.003 0.000 0.213 289 R C 2.158 178.468 176.300 0.018 0.000 1.055 289 R CA 0.818 56.867 56.100 -0.084 0.000 0.995 289 R CB -0.050 30.203 30.300 -0.078 0.000 0.893 289 R HN 0.507 nan 8.270 nan 0.000 0.459 290 Q N -0.254 119.571 119.800 0.041 0.000 2.245 290 Q HA -0.043 4.299 4.340 0.003 0.000 0.201 290 Q C 1.146 177.161 176.000 0.024 0.000 0.955 290 Q CA 1.059 56.889 55.803 0.045 0.000 0.870 290 Q CB 0.354 29.124 28.738 0.053 0.000 0.945 290 Q HN 0.158 nan 8.270 nan 0.000 0.461 291 K N -0.280 120.129 120.400 0.014 0.000 2.355 291 K HA 0.134 4.456 4.320 0.003 0.000 0.198 291 K C 0.537 177.172 176.600 0.059 0.000 1.039 291 K CA 0.121 56.432 56.287 0.039 0.000 1.075 291 K CB 0.805 33.335 32.500 0.050 0.000 0.870 291 K HN 0.098 nan 8.250 nan 0.000 0.540 292 G N 2.195 111.013 108.800 0.030 0.000 2.422 292 G HA2 -0.213 3.749 3.960 0.003 0.000 0.309 292 G HA3 -0.213 3.749 3.960 0.003 0.000 0.309 292 G C -0.482 174.452 174.900 0.056 0.000 0.368 292 G CA 0.628 45.745 45.100 0.028 0.000 1.095 292 G HN 0.113 nan 8.290 nan 0.000 0.437 293 S N -0.065 115.715 115.700 0.133 0.000 2.521 293 S HA 0.374 4.846 4.470 0.003 0.000 0.295 293 S C 0.203 174.909 174.600 0.177 0.000 1.098 293 S CA -0.746 57.503 58.200 0.082 0.000 0.999 293 S CB 2.324 65.473 63.200 -0.084 0.000 1.034 293 S HN 0.319 nan 8.310 nan 0.000 0.483 294 V N 5.103 125.061 119.914 0.072 0.000 2.180 294 V HA 0.027 4.149 4.120 0.003 0.000 0.238 294 V C 0.680 176.781 176.094 0.011 0.000 1.337 294 V CA 0.009 62.351 62.300 0.070 0.000 1.338 294 V CB -1.604 30.203 31.823 -0.026 0.000 1.431 294 V HN 0.787 nan 8.190 nan 0.000 0.498 295 H N 3.667 122.767 119.070 0.051 0.000 2.972 295 H HA 0.056 4.614 4.556 0.003 0.000 0.343 295 H C 0.934 176.234 175.328 -0.048 0.000 1.054 295 H CA 0.620 56.681 56.048 0.021 0.000 1.412 295 H CB 1.041 30.745 29.762 -0.096 0.000 1.385 295 H HN 0.612 nan 8.280 nan 0.000 0.600 296 H N 1.029 120.148 119.070 0.081 0.000 2.520 296 H HA -0.052 4.505 4.556 0.003 0.000 0.279 296 H C 0.383 175.752 175.328 0.068 0.000 0.990 296 H CA 0.037 56.124 56.048 0.065 0.000 1.288 296 H CB 0.663 30.446 29.762 0.035 0.000 1.446 296 H HN 0.685 nan 8.280 nan 0.000 0.538 297 D N 0.739 121.254 120.400 0.191 0.000 2.362 297 D HA -0.128 4.514 4.640 0.003 0.000 0.242 297 D C -0.011 176.331 176.300 0.070 0.000 1.132 297 D CA -0.299 53.778 54.000 0.129 0.000 0.907 297 D CB 0.783 41.651 40.800 0.113 0.000 1.195 297 D HN 0.104 nan 8.370 nan 0.000 0.429 298 Y N 0.744 121.030 120.300 -0.024 0.000 2.425 298 Y HA 0.127 4.678 4.550 0.003 0.000 0.331 298 Y C 1.155 176.988 175.900 -0.112 0.000 1.157 298 Y CA 0.176 58.242 58.100 -0.057 0.000 1.372 298 Y CB 0.750 39.205 38.460 -0.008 0.000 1.253 298 Y HN 0.330 nan 8.280 nan 0.000 0.536 299 R N 3.628 123.561 120.500 -0.945 0.000 2.487 299 R HA 0.384 4.726 4.340 0.003 0.000 0.272 299 R C 0.134 176.091 176.300 -0.571 0.000 0.928 299 R CA 0.351 56.035 56.100 -0.694 0.000 1.077 299 R CB 0.784 30.506 30.300 -0.964 0.000 1.265 299 R HN 0.917 nan 8.270 nan 0.000 0.537 300 G N 0.918 109.083 108.800 -1.059 0.000 2.392 300 G HA2 -0.125 3.837 3.960 0.003 0.000 0.677 300 G HA3 -0.125 3.837 3.960 0.003 0.000 0.677 300 G C 0.373 175.159 174.900 -0.191 0.000 1.334 300 G CA -0.762 44.096 45.100 -0.404 0.000 0.961 300 G HN -0.022 nan 8.290 nan 0.000 0.616 301 I N -0.005 120.559 120.570 -0.009 0.000 2.163 301 I HA -0.164 4.008 4.170 0.003 0.000 0.243 301 I C 2.837 178.907 176.117 -0.077 0.000 1.085 301 I CA 1.703 63.018 61.300 0.025 0.000 1.347 301 I CB -0.287 37.688 38.000 -0.041 0.000 1.044 301 I HN 0.466 nan 8.210 nan 0.000 0.408 302 L N 0.147 121.220 121.223 -0.250 0.000 2.017 302 L HA -0.269 4.072 4.340 0.003 0.000 0.208 302 L C 2.491 179.339 176.870 -0.037 0.000 1.073 302 L CA 1.877 56.546 54.840 -0.286 0.000 0.745 302 L CB -1.065 40.575 42.059 -0.697 0.000 0.894 302 L HN 0.272 nan 8.230 nan 0.000 0.432 303 Y N 0.132 120.408 120.300 -0.040 0.000 2.151 303 Y HA -0.308 4.244 4.550 0.003 0.000 0.284 303 Y C 2.677 178.603 175.900 0.043 0.000 1.166 303 Y CA 1.994 60.192 58.100 0.163 0.000 1.163 303 Y CB -0.075 38.467 38.460 0.137 0.000 0.974 303 Y HN 0.140 nan 8.280 nan 0.000 0.511 304 R N -0.111 120.513 120.500 0.207 0.000 2.075 304 R HA -0.132 4.210 4.340 0.003 0.000 0.232 304 R C 2.270 178.593 176.300 0.039 0.000 1.126 304 R CA 1.623 57.806 56.100 0.138 0.000 0.963 304 R CB -0.592 29.806 30.300 0.164 0.000 0.858 304 R HN 0.424 nan 8.270 nan 0.000 0.435 305 L N 0.568 121.806 121.223 0.024 0.000 2.027 305 L HA -0.147 4.195 4.340 0.003 0.000 0.206 305 L C 2.452 179.327 176.870 0.007 0.000 1.074 305 L CA 1.084 55.927 54.840 0.006 0.000 0.745 305 L CB -0.419 41.632 42.059 -0.014 0.000 0.898 305 L HN 0.150 nan 8.230 nan 0.000 0.433 306 L N -0.539 120.696 121.223 0.019 0.000 2.191 306 L HA -0.124 4.217 4.340 0.003 0.000 0.212 306 L C 2.383 179.220 176.870 -0.055 0.000 1.103 306 L CA 1.219 56.085 54.840 0.043 0.000 0.769 306 L CB -0.772 41.355 42.059 0.113 0.000 0.908 306 L HN 0.341 nan 8.230 nan 0.000 0.438 307 G N -1.997 106.721 108.800 -0.137 0.000 2.595 307 G HA2 -0.100 3.861 3.960 0.003 0.000 0.213 307 G HA3 -0.100 3.861 3.960 0.003 0.000 0.213 307 G C 0.080 174.925 174.900 -0.091 0.000 1.141 307 G CA 0.192 45.178 45.100 -0.189 0.000 0.806 307 G HN 0.248 nan 8.290 nan 0.000 0.530 308 D N -0.205 120.167 120.400 -0.046 0.000 3.250 308 D HA 0.255 4.897 4.640 0.003 0.000 0.252 308 D C -0.536 175.761 176.300 -0.005 0.000 1.342 308 D CA -0.207 53.781 54.000 -0.019 0.000 0.807 308 D CB 0.153 40.948 40.800 -0.007 0.000 1.449 308 D HN 0.230 nan 8.370 nan 0.000 0.610 309 S N -0.255 115.442 115.700 -0.004 0.000 2.579 309 S HA 0.450 4.922 4.470 0.003 0.000 0.272 309 S C 0.576 175.175 174.600 -0.001 0.000 1.141 309 S CA -0.818 57.380 58.200 -0.003 0.000 0.843 309 S CB 1.961 65.159 63.200 -0.003 0.000 1.122 309 S HN 0.033 nan 8.310 nan 0.000 0.468 310 K N 0.410 120.806 120.400 -0.006 0.000 2.504 310 K HA 0.176 4.498 4.320 0.003 0.000 0.195 310 K C 0.296 176.897 176.600 0.001 0.000 1.036 310 K CA 0.567 56.851 56.287 -0.004 0.000 0.984 310 K CB -0.307 32.186 32.500 -0.011 0.000 0.788 310 K HN 0.539 nan 8.250 nan 0.000 0.488 311 M N 1.683 121.283 119.600 0.000 0.000 2.233 311 M HA 0.017 4.499 4.480 0.003 0.000 0.350 311 M C 0.459 176.778 176.300 0.031 0.000 1.176 311 M CA -0.215 55.088 55.300 0.004 0.000 1.150 311 M CB 1.165 33.758 32.600 -0.012 0.000 1.530 311 M HN 0.025 nan 8.290 nan 0.000 0.459 312 S N 2.012 117.735 115.700 0.039 0.000 2.589 312 S HA 0.067 4.538 4.470 0.003 0.000 0.265 312 S C 0.692 175.353 174.600 0.100 0.000 1.342 312 S CA -0.635 57.611 58.200 0.078 0.000 1.005 312 S CB 0.426 63.667 63.200 0.069 0.000 0.909 312 S HN 0.713 nan 8.310 nan 0.000 0.555 313 F N 2.362 122.319 119.950 0.011 0.000 2.126 313 F HA -0.135 4.394 4.527 0.003 0.000 0.299 313 F C 2.475 178.277 175.800 0.003 0.000 1.096 313 F CA 2.143 60.145 58.000 0.003 0.000 1.255 313 F CB -0.398 38.577 39.000 -0.041 0.000 0.997 313 F HN 0.766 nan 8.300 nan 0.000 0.479 314 E N -0.111 120.108 120.200 0.032 0.000 2.077 314 E HA -0.227 4.125 4.350 0.003 0.000 0.193 314 E C 1.726 178.275 176.600 -0.084 0.000 0.989 314 E CA 1.485 57.856 56.400 -0.049 0.000 0.800 314 E CB -1.023 28.721 29.700 0.074 0.000 0.746 314 E HN 0.445 nan 8.360 nan 0.000 0.452 315 D N 1.197 121.573 120.400 -0.040 0.000 2.097 315 D HA -0.074 4.568 4.640 0.003 0.000 0.195 315 D C 2.258 178.513 176.300 -0.075 0.000 0.989 315 D CA 0.789 54.770 54.000 -0.032 0.000 0.827 315 D CB -0.259 40.535 40.800 -0.010 0.000 0.966 315 D HN 0.200 nan 8.370 nan 0.000 0.456 316 I N 0.939 121.432 120.570 -0.128 0.000 2.127 316 I HA -0.260 3.912 4.170 0.003 0.000 0.241 316 I C 2.554 178.545 176.117 -0.210 0.000 1.075 316 I CA 1.137 62.343 61.300 -0.156 0.000 1.334 316 I CB -0.163 37.750 38.000 -0.146 0.000 1.040 316 I HN -0.058 nan 8.210 nan 0.000 0.405 317 K N 1.098 121.271 120.400 -0.378 0.000 2.103 317 K HA -0.222 4.100 4.320 0.003 0.000 0.207 317 K C 2.152 178.703 176.600 -0.081 0.000 1.048 317 K CA 1.619 57.727 56.287 -0.299 0.000 0.930 317 K CB -0.136 32.075 32.500 -0.481 0.000 0.716 317 K HN 0.333 nan 8.250 nan 0.000 0.444 318 A N 1.911 124.714 122.820 -0.027 0.000 1.883 318 A HA -0.199 4.123 4.320 0.003 0.000 0.217 318 A C 1.836 179.456 177.584 0.059 0.000 1.186 318 A CA 1.809 53.901 52.037 0.093 0.000 0.624 318 A CB -0.550 18.516 19.000 0.111 0.000 0.822 318 A HN 0.399 nan 8.150 nan 0.000 0.444 319 N N -0.095 118.610 118.700 0.008 0.000 2.270 319 N HA -0.076 4.666 4.740 0.003 0.000 0.181 319 N C 1.716 177.210 175.510 -0.027 0.000 1.016 319 N CA 1.332 54.385 53.050 0.004 0.000 0.870 319 N CB -0.288 38.194 38.487 -0.009 0.000 0.979 319 N HN 0.274 nan 8.380 nan 0.000 0.431 320 V N 1.400 121.275 119.914 -0.065 0.000 2.343 320 V HA -0.210 3.912 4.120 0.003 0.000 0.247 320 V C 2.230 178.306 176.094 -0.030 0.000 1.051 320 V CA 1.704 63.946 62.300 -0.097 0.000 1.036 320 V CB -0.891 30.858 31.823 -0.124 0.000 0.654 320 V HN 0.327 nan 8.190 nan 0.000 0.451 321 T N -0.338 114.216 114.554 -0.000 0.000 2.684 321 T HA -0.239 4.113 4.350 0.003 0.000 0.267 321 T C 1.795 176.498 174.700 0.004 0.000 1.036 321 T CA 1.916 64.008 62.100 -0.012 0.000 1.148 321 T CB -0.249 68.526 68.868 -0.154 0.000 0.863 321 T HN 0.612 nan 8.240 nan 0.000 0.436 322 E N 0.532 120.747 120.200 0.025 0.000 2.072 322 E HA -0.017 4.334 4.350 0.003 0.000 0.191 322 E C 2.288 178.928 176.600 0.068 0.000 0.985 322 E CA 0.925 57.365 56.400 0.068 0.000 0.801 322 E CB -0.206 29.561 29.700 0.112 0.000 0.750 322 E HN 0.476 nan 8.360 nan 0.000 0.452 323 M N 0.478 120.099 119.600 0.035 0.000 2.117 323 M HA -0.165 4.316 4.480 0.003 0.000 0.262 323 M C 2.270 178.579 176.300 0.015 0.000 1.065 323 M CA 1.279 56.587 55.300 0.012 0.000 1.114 323 M CB -0.212 32.355 32.600 -0.054 0.000 1.361 323 M HN 0.115 nan 8.290 nan 0.000 0.408 324 L N -0.320 120.922 121.223 0.030 0.000 2.017 324 L HA -0.179 4.163 4.340 0.003 0.000 0.208 324 L C 2.793 179.793 176.870 0.217 0.000 1.073 324 L CA 1.402 56.315 54.840 0.121 0.000 0.745 324 L CB -0.834 41.363 42.059 0.231 0.000 0.894 324 L HN 0.293 nan 8.230 nan 0.000 0.432 325 A N -0.074 122.834 122.820 0.146 0.000 1.968 325 A HA -0.046 4.276 4.320 0.003 0.000 0.217 325 A C 2.343 179.968 177.584 0.069 0.000 1.169 325 A CA 1.380 53.418 52.037 0.001 0.000 0.638 325 A CB -1.077 17.788 19.000 -0.225 0.000 0.812 325 A HN 0.446 nan 8.150 nan 0.000 0.446 326 G N -0.814 108.058 108.800 0.120 0.000 2.471 326 G HA2 0.133 4.095 3.960 0.003 0.000 0.219 326 G HA3 0.133 4.095 3.960 0.003 0.000 0.219 326 G C 1.247 176.261 174.900 0.190 0.000 1.125 326 G CA 1.083 46.301 45.100 0.197 0.000 0.775 326 G HN 0.678 nan 8.290 nan 0.000 0.548 327 G N -0.379 108.510 108.800 0.147 0.000 2.887 327 G HA2 0.186 4.148 3.960 0.003 0.000 0.211 327 G HA3 0.186 4.148 3.960 0.003 0.000 0.211 327 G C 1.406 176.393 174.900 0.145 0.000 1.152 327 G CA 0.710 45.877 45.100 0.112 0.000 0.769 327 G HN 0.270 nan 8.290 nan 0.000 0.541 328 V N 0.879 120.926 119.914 0.221 0.000 2.426 328 V HA -0.011 4.111 4.120 0.003 0.000 0.242 328 V C 2.051 178.355 176.094 0.349 0.000 1.036 328 V CA 1.720 64.195 62.300 0.293 0.000 1.044 328 V CB -0.036 31.982 31.823 0.325 0.000 0.688 328 V HN 0.159 nan 8.190 nan 0.000 0.462 329 D N -0.211 120.400 120.400 0.352 0.000 2.354 329 D HA -0.025 4.617 4.640 0.003 0.000 0.209 329 D C 2.154 178.577 176.300 0.204 0.000 1.015 329 D CA 1.191 55.429 54.000 0.396 0.000 0.867 329 D CB 0.139 41.175 40.800 0.393 0.000 0.933 329 D HN 0.614 nan 8.370 nan 0.000 0.520 330 T N -1.833 112.816 114.554 0.158 0.000 2.739 330 T HA -0.125 4.227 4.350 0.003 0.000 0.249 330 T C 2.166 176.922 174.700 0.093 0.000 1.050 330 T CA 1.836 64.002 62.100 0.110 0.000 1.165 330 T CB -1.021 67.926 68.868 0.131 0.000 0.872 330 T HN 0.106 nan 8.240 nan 0.000 0.411 331 T N 1.643 116.253 114.554 0.093 0.000 2.788 331 T HA -0.141 4.211 4.350 0.003 0.000 0.268 331 T C 2.379 177.065 174.700 -0.023 0.000 1.044 331 T CA 1.778 63.915 62.100 0.061 0.000 1.139 331 T CB -1.093 67.814 68.868 0.065 0.000 0.867 331 T HN 0.602 nan 8.240 nan 0.000 0.454 332 S N 2.212 117.886 115.700 -0.043 0.000 2.356 332 S HA -0.090 4.381 4.470 0.003 0.000 0.223 332 S C 2.173 176.620 174.600 -0.255 0.000 1.032 332 S CA 1.260 59.341 58.200 -0.197 0.000 1.005 332 S CB -0.663 62.373 63.200 -0.272 0.000 0.867 332 S HN 0.270 nan 8.310 nan 0.000 0.449 333 M N 1.778 121.284 119.600 -0.158 0.000 2.229 333 M HA 0.008 4.490 4.480 0.003 0.000 0.264 333 M C 2.319 178.623 176.300 0.007 0.000 1.063 333 M CA 1.416 56.634 55.300 -0.136 0.000 1.114 333 M CB -2.114 30.481 32.600 -0.008 0.000 1.387 333 M HN 0.420 nan 8.290 nan 0.000 0.420 334 T N 1.383 115.999 114.554 0.104 0.000 2.777 334 T HA -0.048 4.304 4.350 0.003 0.000 0.266 334 T C 2.071 176.876 174.700 0.175 0.000 1.040 334 T CA 0.995 63.226 62.100 0.219 0.000 1.141 334 T CB -0.261 68.700 68.868 0.156 0.000 0.868 334 T HN 0.289 nan 8.240 nan 0.000 0.444 335 L N 0.779 121.995 121.223 -0.012 0.000 2.046 335 L HA -0.155 4.187 4.340 0.003 0.000 0.208 335 L C 2.936 179.792 176.870 -0.023 0.000 1.077 335 L CA 1.407 56.184 54.840 -0.105 0.000 0.747 335 L CB -0.549 41.191 42.059 -0.532 0.000 0.896 335 L HN 0.317 nan 8.230 nan 0.000 0.432 336 Q N -0.471 119.268 119.800 -0.103 0.000 2.096 336 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 336 Q C 2.176 178.215 176.000 0.064 0.000 0.982 336 Q CA 2.192 57.959 55.803 -0.060 0.000 0.850 336 Q CB -0.229 28.365 28.738 -0.239 0.000 0.901 336 Q HN 0.486 nan 8.270 nan 0.000 0.422 337 W N -0.768 120.558 121.300 0.043 0.000 2.358 337 W HA -0.179 4.483 4.660 0.003 0.000 0.303 337 W C 2.292 178.901 176.519 0.150 0.000 1.208 337 W CA 1.215 58.570 57.345 0.016 0.000 1.274 337 W CB -0.293 29.108 29.460 -0.097 0.000 1.138 337 W HN 0.438 nan 8.180 nan 0.000 0.515 338 H N 0.041 119.300 119.070 0.314 0.000 2.319 338 H HA -0.197 4.361 4.556 0.003 0.000 0.299 338 H C 2.105 177.505 175.328 0.119 0.000 1.092 338 H CA 2.447 58.610 56.048 0.193 0.000 1.302 338 H CB -0.339 29.536 29.762 0.189 0.000 1.373 338 H HN 0.024 nan 8.280 nan 0.000 0.497 339 L N -0.761 120.634 121.223 0.286 0.000 2.046 339 L HA -0.200 4.141 4.340 0.003 0.000 0.208 339 L C 2.267 179.300 176.870 0.272 0.000 1.077 339 L CA 1.427 56.340 54.840 0.121 0.000 0.747 339 L CB -0.600 41.275 42.059 -0.306 0.000 0.896 339 L HN 0.381 nan 8.230 nan 0.000 0.432 340 Y N 1.139 121.655 120.300 0.360 0.000 2.128 340 Y HA -0.290 4.261 4.550 0.003 0.000 0.284 340 Y C 2.598 178.540 175.900 0.070 0.000 1.154 340 Y CA 1.765 60.041 58.100 0.293 0.000 1.149 340 Y CB -0.060 38.511 38.460 0.186 0.000 0.976 340 Y HN 0.130 nan 8.280 nan 0.000 0.505 341 E N -0.013 120.132 120.200 -0.093 0.000 2.153 341 E HA -0.202 4.150 4.350 0.003 0.000 0.194 341 E C 2.208 178.476 176.600 -0.553 0.000 0.988 341 E CA 1.475 57.523 56.400 -0.587 0.000 0.811 341 E CB -0.351 28.540 29.700 -1.348 0.000 0.746 341 E HN 0.647 nan 8.360 nan 0.000 0.466 342 M N -0.228 119.181 119.600 -0.318 0.000 2.254 342 M HA -0.021 4.461 4.480 0.003 0.000 0.265 342 M C 2.230 178.493 176.300 -0.061 0.000 1.066 342 M CA 1.040 56.270 55.300 -0.116 0.000 1.123 342 M CB -0.128 32.484 32.600 0.019 0.000 1.388 342 M HN 0.020 nan 8.290 nan 0.000 0.425 343 A N -0.044 122.740 122.820 -0.061 0.000 2.016 343 A HA -0.058 4.264 4.320 0.003 0.000 0.217 343 A C 2.147 179.657 177.584 -0.123 0.000 1.162 343 A CA 1.028 53.042 52.037 -0.039 0.000 0.662 343 A CB -0.419 18.613 19.000 0.053 0.000 0.812 343 A HN 0.368 nan 8.150 nan 0.000 0.450 344 R N -0.300 120.054 120.500 -0.242 0.000 2.153 344 R HA 0.042 4.384 4.340 0.003 0.000 0.218 344 R C -0.448 175.788 176.300 -0.107 0.000 1.072 344 R CA 0.717 56.674 56.100 -0.238 0.000 0.990 344 R CB 0.094 30.168 30.300 -0.377 0.000 0.889 344 R HN 0.419 nan 8.270 nan 0.000 0.452 345 N N 0.824 119.481 118.700 -0.071 0.000 2.762 345 N HA 0.095 4.836 4.740 0.003 0.000 0.252 345 N C 0.267 175.794 175.510 0.028 0.000 1.269 345 N CA -0.050 53.008 53.050 0.014 0.000 0.799 345 N CB 1.581 40.130 38.487 0.103 0.000 1.173 345 N HN 0.028 nan 8.380 nan 0.000 0.516 346 L N 0.466 121.698 121.223 0.014 0.000 2.201 346 L HA -0.122 4.220 4.340 0.003 0.000 0.212 346 L C 2.049 178.939 176.870 0.034 0.000 1.105 346 L CA 1.162 56.013 54.840 0.019 0.000 0.775 346 L CB -0.040 42.022 42.059 0.005 0.000 0.913 346 L HN 0.131 nan 8.230 nan 0.000 0.440 347 K N -0.086 120.338 120.400 0.040 0.000 2.025 347 K HA -0.096 4.226 4.320 0.003 0.000 0.207 347 K C 1.986 178.623 176.600 0.061 0.000 1.049 347 K CA 1.032 57.346 56.287 0.045 0.000 0.933 347 K CB -0.601 31.925 32.500 0.043 0.000 0.714 347 K HN 0.006 nan 8.250 nan 0.000 0.438 348 V N 1.050 121.017 119.914 0.089 0.000 2.343 348 V HA -0.281 3.841 4.120 0.003 0.000 0.247 348 V C 2.489 178.656 176.094 0.123 0.000 1.051 348 V CA 1.972 64.348 62.300 0.125 0.000 1.036 348 V CB -0.490 31.464 31.823 0.217 0.000 0.654 348 V HN 0.436 nan 8.190 nan 0.000 0.451 349 Q N -0.214 119.647 119.800 0.101 0.000 2.061 349 Q HA -0.273 4.069 4.340 0.003 0.000 0.204 349 Q C 2.050 178.075 176.000 0.042 0.000 0.984 349 Q CA 2.156 58.007 55.803 0.079 0.000 0.846 349 Q CB -0.179 28.592 28.738 0.056 0.000 0.902 349 Q HN 0.627 nan 8.270 nan 0.000 0.421 350 D N 0.078 120.496 120.400 0.030 0.000 2.116 350 D HA -0.201 4.440 4.640 0.003 0.000 0.193 350 D C 1.930 178.241 176.300 0.019 0.000 0.998 350 D CA 1.450 55.457 54.000 0.012 0.000 0.836 350 D CB -0.201 40.613 40.800 0.024 0.000 0.951 350 D HN 0.379 nan 8.370 nan 0.000 0.449 351 M N -0.032 119.593 119.600 0.040 0.000 2.117 351 M HA -0.131 4.351 4.480 0.003 0.000 0.262 351 M C 2.328 178.656 176.300 0.047 0.000 1.065 351 M CA 1.035 56.362 55.300 0.045 0.000 1.114 351 M CB -0.108 32.524 32.600 0.054 0.000 1.361 351 M HN -0.008 nan 8.290 nan 0.000 0.408 352 L N -0.945 120.316 121.223 0.064 0.000 2.056 352 L HA -0.199 4.143 4.340 0.003 0.000 0.207 352 L C 2.626 179.514 176.870 0.030 0.000 1.078 352 L CA 1.201 56.086 54.840 0.076 0.000 0.749 352 L CB -0.624 41.518 42.059 0.139 0.000 0.901 352 L HN 0.288 nan 8.230 nan 0.000 0.433 353 R N 0.423 120.912 120.500 -0.017 0.000 2.080 353 R HA -0.223 4.119 4.340 0.003 0.000 0.236 353 R C 2.344 178.611 176.300 -0.054 0.000 1.137 353 R CA 1.753 57.794 56.100 -0.098 0.000 0.943 353 R CB -0.340 29.816 30.300 -0.239 0.000 0.846 353 R HN 0.340 nan 8.270 nan 0.000 0.431 354 A N 0.659 123.469 122.820 -0.017 0.000 1.908 354 A HA -0.240 4.082 4.320 0.003 0.000 0.218 354 A C 2.064 179.665 177.584 0.029 0.000 1.181 354 A CA 1.780 53.828 52.037 0.018 0.000 0.627 354 A CB -0.656 18.362 19.000 0.029 0.000 0.818 354 A HN 0.634 nan 8.150 nan 0.000 0.445 355 E N -0.411 119.807 120.200 0.031 0.000 2.077 355 E HA -0.136 4.215 4.350 0.003 0.000 0.193 355 E C 1.882 178.504 176.600 0.037 0.000 0.989 355 E CA 1.464 57.887 56.400 0.039 0.000 0.800 355 E CB -0.089 29.638 29.700 0.045 0.000 0.746 355 E HN 0.344 nan 8.360 nan 0.000 0.452 356 V N 1.115 121.044 119.914 0.026 0.000 2.379 356 V HA -0.222 3.900 4.120 0.003 0.000 0.245 356 V C 2.375 178.488 176.094 0.033 0.000 1.044 356 V CA 1.178 63.492 62.300 0.022 0.000 1.036 356 V CB -0.314 31.510 31.823 0.003 0.000 0.664 356 V HN 0.317 nan 8.190 nan 0.000 0.453 357 L N 0.133 121.377 121.223 0.035 0.000 2.042 357 L HA -0.181 4.160 4.340 0.003 0.000 0.210 357 L C 2.742 179.664 176.870 0.088 0.000 1.076 357 L CA 1.696 56.575 54.840 0.066 0.000 0.749 357 L CB -0.841 41.266 42.059 0.080 0.000 0.893 357 L HN 0.366 nan 8.230 nan 0.000 0.432 358 A N -0.006 122.861 122.820 0.078 0.000 1.902 358 A HA -0.166 4.156 4.320 0.003 0.000 0.217 358 A C 2.511 180.159 177.584 0.107 0.000 1.181 358 A CA 1.796 53.894 52.037 0.101 0.000 0.623 358 A CB -0.687 18.359 19.000 0.075 0.000 0.818 358 A HN 0.411 nan 8.150 nan 0.000 0.443 359 A N -0.567 122.294 122.820 0.069 0.000 1.930 359 A HA -0.072 4.250 4.320 0.003 0.000 0.217 359 A C 2.167 179.777 177.584 0.045 0.000 1.175 359 A CA 1.899 53.965 52.037 0.048 0.000 0.627 359 A CB -0.374 18.647 19.000 0.035 0.000 0.815 359 A HN 0.448 nan 8.150 nan 0.000 0.443 360 R N -0.622 119.915 120.500 0.061 0.000 2.092 360 R HA -0.141 4.201 4.340 0.003 0.000 0.231 360 R C 2.026 178.371 176.300 0.075 0.000 1.119 360 R CA 2.137 58.272 56.100 0.057 0.000 0.970 360 R CB -0.817 29.519 30.300 0.060 0.000 0.864 360 R HN 0.737 nan 8.270 nan 0.000 0.440 361 H N -0.373 118.709 119.070 0.019 0.000 2.276 361 H HA -0.058 4.500 4.556 0.003 0.000 0.301 361 H C 1.873 177.209 175.328 0.013 0.000 1.073 361 H CA 2.192 58.251 56.048 0.017 0.000 1.311 361 H CB -0.280 29.494 29.762 0.020 0.000 1.379 361 H HN 0.198 nan 8.280 nan 0.000 0.494 362 Q N 0.365 120.092 119.800 -0.122 0.000 2.197 362 Q HA -0.054 4.288 4.340 0.003 0.000 0.207 362 Q C 1.919 177.841 176.000 -0.131 0.000 0.984 362 Q CA 1.765 57.472 55.803 -0.160 0.000 0.869 362 Q CB -0.563 28.160 28.738 -0.025 0.000 0.906 362 Q HN 0.605 nan 8.270 nan 0.000 0.426 363 A N -0.629 122.145 122.820 -0.076 0.000 2.251 363 A HA 0.060 4.381 4.320 0.003 0.000 0.209 363 A C -0.008 177.541 177.584 -0.058 0.000 1.187 363 A CA 0.190 52.196 52.037 -0.052 0.000 0.823 363 A CB -0.177 18.810 19.000 -0.021 0.000 0.846 363 A HN 0.467 nan 8.150 nan 0.000 0.486 364 Q N -1.642 118.101 119.800 -0.095 0.000 2.417 364 Q HA -0.277 4.064 4.340 0.003 0.000 0.350 364 Q C 1.104 177.089 176.000 -0.026 0.000 1.364 364 Q CA 0.521 56.283 55.803 -0.070 0.000 1.024 364 Q CB -1.928 26.767 28.738 -0.070 0.000 1.235 364 Q HN 1.552 nan 8.270 nan 0.000 0.388 365 G N 0.179 108.974 108.800 -0.008 0.000 2.304 365 G HA2 -0.383 3.579 3.960 0.003 0.000 0.252 365 G HA3 -0.383 3.579 3.960 0.003 0.000 0.252 365 G C -0.060 174.842 174.900 0.003 0.000 1.014 365 G CA 0.291 45.394 45.100 0.005 0.000 0.619 365 G HN 0.618 nan 8.290 nan 0.000 0.525 366 D N 0.259 120.655 120.400 -0.006 0.000 2.401 366 D HA 0.448 5.090 4.640 0.003 0.000 0.254 366 D C 1.592 177.891 176.300 -0.002 0.000 1.192 366 D CA 0.241 54.239 54.000 -0.005 0.000 0.885 366 D CB 0.563 41.356 40.800 -0.012 0.000 1.147 366 D HN 0.113 nan 8.370 nan 0.000 0.478 367 M N 4.981 124.583 119.600 0.003 0.000 2.132 367 M HA -0.036 4.446 4.480 0.003 0.000 0.263 367 M C 1.774 178.074 176.300 0.000 0.000 1.065 367 M CA 1.966 57.270 55.300 0.007 0.000 1.122 367 M CB -0.695 31.915 32.600 0.016 0.000 1.365 367 M HN 0.538 nan 8.290 nan 0.000 0.411 368 A N -0.987 121.828 122.820 -0.008 0.000 1.892 368 A HA -0.211 4.110 4.320 0.003 0.000 0.218 368 A C 2.214 179.788 177.584 -0.017 0.000 1.188 368 A CA 2.579 54.605 52.037 -0.018 0.000 0.631 368 A CB -1.527 17.456 19.000 -0.028 0.000 0.822 368 A HN 0.597 nan 8.150 nan 0.000 0.447 369 T N -0.173 114.372 114.554 -0.015 0.000 2.737 369 T HA -0.132 4.220 4.350 0.003 0.000 0.265 369 T C 1.965 176.660 174.700 -0.008 0.000 1.038 369 T CA 1.558 63.649 62.100 -0.014 0.000 1.144 369 T CB -0.312 68.545 68.868 -0.018 0.000 0.866 369 T HN 0.407 nan 8.240 nan 0.000 0.434 370 M N 0.640 120.238 119.600 -0.003 0.000 2.089 370 M HA -0.110 4.372 4.480 0.003 0.000 0.257 370 M C 2.129 178.434 176.300 0.007 0.000 1.071 370 M CA 1.707 57.010 55.300 0.005 0.000 1.096 370 M CB -0.706 31.900 32.600 0.010 0.000 1.330 370 M HN 0.229 nan 8.290 nan 0.000 0.403 371 L N -0.423 120.803 121.223 0.004 0.000 2.450 371 L HA -0.191 4.151 4.340 0.003 0.000 0.224 371 L C 2.029 178.899 176.870 0.000 0.000 1.149 371 L CA 0.593 55.436 54.840 0.004 0.000 0.816 371 L CB -0.435 41.624 42.059 -0.000 0.000 0.932 371 L HN 0.360 nan 8.230 nan 0.000 0.449 372 Q N -0.519 119.280 119.800 -0.002 0.000 2.319 372 Q HA 0.207 4.549 4.340 0.003 0.000 0.202 372 Q C 1.223 177.226 176.000 0.005 0.000 0.896 372 Q CA 0.466 56.268 55.803 -0.003 0.000 0.942 372 Q CB 0.934 29.666 28.738 -0.009 0.000 1.083 372 Q HN 0.508 nan 8.270 nan 0.000 0.510 373 L N 0.146 121.375 121.223 0.010 0.000 3.069 373 L HA 0.168 4.510 4.340 0.003 0.000 0.271 373 L C 0.363 177.248 176.870 0.025 0.000 1.201 373 L CA -0.033 54.817 54.840 0.017 0.000 1.015 373 L CB 1.197 43.264 42.059 0.015 0.000 1.371 373 L HN -0.147 nan 8.230 nan 0.000 0.574 374 V N -3.679 116.251 119.914 0.026 0.000 2.592 374 V HA 0.328 4.450 4.120 0.003 0.000 0.278 374 V C -1.689 174.430 176.094 0.041 0.000 1.087 374 V CA -1.062 61.259 62.300 0.035 0.000 1.282 374 V CB -0.096 31.748 31.823 0.035 0.000 1.543 374 V HN -0.040 nan 8.190 nan 0.000 0.606 375 P HA -0.138 nan 4.420 nan 0.000 0.218 375 P C 1.712 179.049 177.300 0.062 0.000 1.149 375 P CA 0.953 64.081 63.100 0.047 0.000 0.817 375 P CB 0.620 32.348 31.700 0.046 0.000 0.785 376 L N -0.964 120.299 121.223 0.067 0.000 2.141 376 L HA -0.077 4.265 4.340 0.003 0.000 0.209 376 L C 2.454 179.383 176.870 0.099 0.000 1.094 376 L CA 1.246 56.134 54.840 0.080 0.000 0.763 376 L CB -1.460 40.643 42.059 0.073 0.000 0.908 376 L HN -0.153 nan 8.230 nan 0.000 0.437 377 L N -0.493 120.786 121.223 0.095 0.000 2.017 377 L HA -0.214 4.127 4.340 0.003 0.000 0.208 377 L C 2.441 179.377 176.870 0.109 0.000 1.073 377 L CA 1.821 56.731 54.840 0.118 0.000 0.745 377 L CB -0.643 41.465 42.059 0.081 0.000 0.894 377 L HN 0.202 nan 8.230 nan 0.000 0.432 378 K N -0.809 119.630 120.400 0.065 0.000 2.097 378 K HA -0.106 4.216 4.320 0.003 0.000 0.206 378 K C 2.018 178.621 176.600 0.005 0.000 1.049 378 K CA 1.274 57.582 56.287 0.035 0.000 0.933 378 K CB -0.362 32.146 32.500 0.014 0.000 0.717 378 K HN 0.445 nan 8.250 nan 0.000 0.442 379 A N 1.489 124.324 122.820 0.025 0.000 2.019 379 A HA -0.157 4.165 4.320 0.003 0.000 0.219 379 A C 2.171 179.754 177.584 -0.002 0.000 1.164 379 A CA 1.986 54.024 52.037 0.001 0.000 0.644 379 A CB -0.500 18.596 19.000 0.160 0.000 0.805 379 A HN 0.402 nan 8.150 nan 0.000 0.449 380 S N -0.292 115.467 115.700 0.100 0.000 2.436 380 S HA -0.007 4.465 4.470 0.003 0.000 0.228 380 S C 1.787 176.580 174.600 0.322 0.000 1.014 380 S CA 1.073 59.378 58.200 0.174 0.000 0.950 380 S CB -0.607 62.818 63.200 0.375 0.000 0.784 380 S HN 0.473 nan 8.310 nan 0.000 0.504 381 I N 1.556 122.276 120.570 0.249 0.000 2.286 381 I HA -0.108 4.063 4.170 0.003 0.000 0.245 381 I C 2.694 178.851 176.117 0.067 0.000 1.104 381 I CA 1.134 62.571 61.300 0.229 0.000 1.397 381 I CB -0.219 37.872 38.000 0.151 0.000 1.072 381 I HN 0.237 nan 8.210 nan 0.000 0.417 382 K N 0.489 120.791 120.400 -0.163 0.000 2.063 382 K HA -0.262 4.060 4.320 0.003 0.000 0.208 382 K C 2.072 178.467 176.600 -0.342 0.000 1.048 382 K CA 1.747 57.723 56.287 -0.518 0.000 0.928 382 K CB -0.149 31.612 32.500 -1.233 0.000 0.713 382 K HN 0.122 nan 8.250 nan 0.000 0.442 383 E N 0.340 120.481 120.200 -0.098 0.000 2.153 383 E HA -0.127 4.225 4.350 0.003 0.000 0.194 383 E C 1.624 178.354 176.600 0.217 0.000 0.988 383 E CA 1.618 58.122 56.400 0.172 0.000 0.811 383 E CB -0.039 29.597 29.700 -0.107 0.000 0.746 383 E HN 0.153 nan 8.360 nan 0.000 0.466 384 T N 0.355 115.112 114.554 0.337 0.000 2.777 384 T HA -0.044 4.307 4.350 0.003 0.000 0.266 384 T C 1.650 176.450 174.700 0.167 0.000 1.040 384 T CA 1.053 63.389 62.100 0.393 0.000 1.141 384 T CB -0.151 69.004 68.868 0.478 0.000 0.868 384 T HN 0.145 nan 8.240 nan 0.000 0.444 385 L N 0.655 121.923 121.223 0.075 0.000 2.376 385 L HA 0.088 4.430 4.340 0.003 0.000 0.219 385 L C 2.726 179.563 176.870 -0.054 0.000 1.133 385 L CA 0.662 55.488 54.840 -0.022 0.000 0.816 385 L CB -0.331 41.656 42.059 -0.120 0.000 0.933 385 L HN 0.162 nan 8.230 nan 0.000 0.449 386 R N 0.597 121.065 120.500 -0.053 0.000 2.062 386 R HA -0.079 4.263 4.340 0.003 0.000 0.226 386 R C 2.174 178.328 176.300 -0.243 0.000 1.125 386 R CA 1.075 57.111 56.100 -0.107 0.000 0.966 386 R CB -0.062 30.184 30.300 -0.090 0.000 0.861 386 R HN 0.308 nan 8.270 nan 0.000 0.433 387 L N -0.017 121.016 121.223 -0.316 0.000 2.179 387 L HA -0.033 4.309 4.340 0.003 0.000 0.208 387 L C 0.521 176.900 176.870 -0.818 0.000 1.096 387 L CA 0.672 55.146 54.840 -0.610 0.000 0.779 387 L CB 0.073 41.700 42.059 -0.721 0.000 0.922 387 L HN 0.288 nan 8.230 nan 0.000 0.443 388 H N -0.611 118.304 119.070 -0.260 0.000 2.379 388 H HA 0.297 4.855 4.556 0.003 0.000 0.229 388 H C -2.341 172.905 175.328 -0.137 0.000 1.423 388 H CA -2.254 53.556 56.048 -0.396 0.000 1.375 388 H CB 0.000 29.157 29.762 -1.008 0.000 1.592 388 H HN 0.035 nan 8.280 nan 0.000 0.507 389 P HA 0.009 nan 4.420 nan 0.000 0.269 389 P C 1.156 178.523 177.300 0.110 0.000 1.215 389 P CA -0.313 62.833 63.100 0.078 0.000 0.780 389 P CB 1.799 33.584 31.700 0.143 0.000 0.898 390 I N 0.083 120.693 120.570 0.067 0.000 2.333 390 I HA -0.059 4.113 4.170 0.003 0.000 0.246 390 I C 1.305 177.489 176.117 0.112 0.000 1.106 390 I CA 1.458 62.805 61.300 0.079 0.000 1.411 390 I CB -0.666 37.353 38.000 0.031 0.000 1.082 390 I HN 0.307 nan 8.210 nan 0.000 0.420 391 S N 0.662 116.438 115.700 0.127 0.000 2.422 391 S HA 0.263 4.735 4.470 0.003 0.000 0.308 391 S C 1.369 176.108 174.600 0.232 0.000 1.097 391 S CA -0.522 57.789 58.200 0.185 0.000 1.099 391 S CB 1.130 64.430 63.200 0.167 0.000 0.976 391 S HN 0.117 nan 8.310 nan 0.000 0.471 392 V N 3.173 123.261 119.914 0.289 0.000 2.392 392 V HA 0.042 4.164 4.120 0.003 0.000 0.249 392 V C 1.185 177.467 176.094 0.314 0.000 1.059 392 V CA 1.691 64.181 62.300 0.316 0.000 1.051 392 V CB -1.939 30.057 31.823 0.289 0.000 0.658 392 V HN 0.884 nan 8.190 nan 0.000 0.455 393 T N -2.299 112.411 114.554 0.259 0.000 2.887 393 T HA 0.715 5.067 4.350 0.003 0.000 0.292 393 T C -0.895 173.916 174.700 0.185 0.000 1.087 393 T CA -0.831 61.389 62.100 0.199 0.000 1.009 393 T CB 2.281 71.229 68.868 0.132 0.000 1.203 393 T HN 0.183 nan 8.240 nan 0.000 0.518 394 L N 0.973 122.295 121.223 0.166 0.000 2.334 394 L HA 0.723 5.065 4.340 0.003 0.000 0.272 394 L C -0.645 176.266 176.870 0.069 0.000 1.020 394 L CA -1.072 53.879 54.840 0.185 0.000 0.812 394 L CB 1.804 44.050 42.059 0.312 0.000 1.264 394 L HN 0.709 nan 8.230 nan 0.000 0.439 395 Q N 1.972 121.803 119.800 0.051 0.000 2.345 395 Q HA 0.653 4.995 4.340 0.003 0.000 0.275 395 Q C -1.363 174.575 176.000 -0.103 0.000 1.063 395 Q CA -0.858 54.888 55.803 -0.094 0.000 0.819 395 Q CB 2.615 31.288 28.738 -0.109 0.000 1.356 395 Q HN 0.256 nan 8.270 nan 0.000 0.418 396 R N 1.069 121.429 120.500 -0.233 0.000 2.673 396 R HA 0.445 4.786 4.340 0.003 0.000 0.281 396 R C -1.320 174.835 176.300 -0.242 0.000 0.991 396 R CA -0.775 55.216 56.100 -0.182 0.000 0.896 396 R CB 1.289 31.446 30.300 -0.238 0.000 1.201 396 R HN 0.693 nan 8.270 nan 0.000 0.457 397 Y N 2.246 122.500 120.300 -0.077 0.000 2.336 397 Y HA 0.276 4.828 4.550 0.003 0.000 0.335 397 Y C 1.004 176.851 175.900 -0.088 0.000 1.046 397 Y CA -0.277 57.777 58.100 -0.076 0.000 1.198 397 Y CB 0.815 39.247 38.460 -0.047 0.000 1.182 397 Y HN 0.267 nan 8.280 nan 0.000 0.502 398 L N 3.732 124.975 121.223 0.033 0.000 2.456 398 L HA 0.031 4.373 4.340 0.003 0.000 0.272 398 L C 0.802 177.680 176.870 0.013 0.000 1.189 398 L CA -0.136 54.695 54.840 -0.014 0.000 0.846 398 L CB 0.466 42.494 42.059 -0.051 0.000 1.111 398 L HN 0.619 nan 8.230 nan 0.000 0.475 399 V N 0.704 120.619 119.914 0.002 0.000 2.672 399 V HA 0.070 4.191 4.120 0.003 0.000 0.242 399 V C 0.600 176.691 176.094 -0.005 0.000 1.059 399 V CA 0.865 63.168 62.300 0.005 0.000 1.081 399 V CB -0.221 31.611 31.823 0.015 0.000 0.752 399 V HN 0.740 nan 8.190 nan 0.000 0.472 400 N N -0.045 118.649 118.700 -0.010 0.000 2.402 400 N HA 0.321 5.063 4.740 0.003 0.000 0.294 400 N C -1.069 174.427 175.510 -0.023 0.000 1.203 400 N CA -0.642 52.400 53.050 -0.013 0.000 0.838 400 N CB 1.044 39.527 38.487 -0.006 0.000 1.306 400 N HN 0.098 nan 8.380 nan 0.000 0.510 401 D N 0.719 121.106 120.400 -0.021 0.000 2.443 401 D HA 0.162 4.804 4.640 0.003 0.000 0.234 401 D C -0.116 176.173 176.300 -0.019 0.000 1.172 401 D CA 0.561 54.548 54.000 -0.021 0.000 0.878 401 D CB 0.614 41.406 40.800 -0.013 0.000 1.204 401 D HN 0.253 nan 8.370 nan 0.000 0.453 402 L N 0.744 121.959 121.223 -0.014 0.000 2.549 402 L HA 0.297 4.639 4.340 0.003 0.000 0.259 402 L C -1.548 175.324 176.870 0.003 0.000 0.934 402 L CA -0.661 54.168 54.840 -0.018 0.000 0.865 402 L CB 2.119 44.151 42.059 -0.046 0.000 1.352 402 L HN 0.124 nan 8.230 nan 0.000 0.410 403 V N 5.620 125.535 119.914 0.001 0.000 2.407 403 V HA 0.544 4.665 4.120 0.003 0.000 0.278 403 V C -0.230 175.870 176.094 0.011 0.000 1.037 403 V CA -0.348 61.963 62.300 0.018 0.000 0.900 403 V CB 1.262 33.090 31.823 0.008 0.000 0.983 403 V HN 0.588 nan 8.190 nan 0.000 0.459 404 L N 5.697 126.949 121.223 0.048 0.000 2.409 404 L HA 0.626 4.967 4.340 0.003 0.000 0.272 404 L C 0.423 177.367 176.870 0.124 0.000 0.980 404 L CA -0.909 53.958 54.840 0.044 0.000 0.826 404 L CB 1.892 43.958 42.059 0.011 0.000 1.268 404 L HN 0.600 nan 8.230 nan 0.000 0.407 405 R N 2.077 122.624 120.500 0.078 0.000 3.416 405 R HA -0.234 4.108 4.340 0.003 0.000 0.263 405 R C 0.145 176.423 176.300 -0.037 0.000 1.053 405 R CA 0.929 57.081 56.100 0.086 0.000 0.705 405 R CB -1.454 28.980 30.300 0.224 0.000 1.124 405 R HN 1.003 nan 8.270 nan 0.000 0.444 406 D N -1.844 118.513 120.400 -0.073 0.000 3.059 406 D HA -0.232 4.410 4.640 0.003 0.000 0.220 406 D C -0.929 175.214 176.300 -0.261 0.000 1.169 406 D CA 1.676 55.573 54.000 -0.172 0.000 0.902 406 D CB -0.886 39.779 40.800 -0.224 0.000 1.116 406 D HN 0.595 nan 8.370 nan 0.000 0.417 407 Y N -0.303 119.993 120.300 -0.007 0.000 2.387 407 Y HA 0.475 5.027 4.550 0.003 0.000 0.336 407 Y C 0.964 176.874 175.900 0.018 0.000 1.067 407 Y CA -1.204 56.895 58.100 -0.002 0.000 1.114 407 Y CB 1.360 39.808 38.460 -0.021 0.000 1.208 407 Y HN -0.049 nan 8.280 nan 0.000 0.458 408 M N 4.669 124.393 119.600 0.206 0.000 2.105 408 M HA 0.338 4.820 4.480 0.003 0.000 0.350 408 M C -1.209 175.208 176.300 0.195 0.000 1.308 408 M CA -0.337 55.050 55.300 0.144 0.000 1.108 408 M CB -0.184 32.479 32.600 0.106 0.000 1.622 408 M HN 0.573 nan 8.290 nan 0.000 0.468 409 I N 8.302 128.953 120.570 0.134 0.000 2.354 409 I HA 0.324 4.496 4.170 0.003 0.000 0.286 409 I C -2.003 174.113 176.117 -0.002 0.000 1.007 409 I CA -1.769 59.606 61.300 0.126 0.000 1.167 409 I CB 1.624 39.683 38.000 0.097 0.000 1.320 409 I HN 0.389 nan 8.210 nan 0.000 0.458 410 P HA 0.131 nan 4.420 nan 0.000 0.274 410 P C -0.256 176.980 177.300 -0.106 0.000 1.231 410 P CA -0.347 62.687 63.100 -0.110 0.000 0.790 410 P CB 0.768 32.361 31.700 -0.177 0.000 0.951 411 A N 2.873 125.652 122.820 -0.069 0.000 2.561 411 A HA -0.007 4.315 4.320 0.003 0.000 0.234 411 A C 0.962 178.515 177.584 -0.052 0.000 1.055 411 A CA 0.698 52.706 52.037 -0.049 0.000 0.756 411 A CB -0.826 18.154 19.000 -0.034 0.000 0.986 411 A HN 0.694 nan 8.150 nan 0.000 0.505 412 K N -0.813 119.580 120.400 -0.012 0.000 3.533 412 K HA -0.125 4.196 4.320 0.003 0.000 0.289 412 K C 0.149 176.801 176.600 0.087 0.000 1.317 412 K CA 1.271 57.579 56.287 0.034 0.000 0.967 412 K CB -2.238 30.250 32.500 -0.020 0.000 1.323 412 K HN 0.817 nan 8.250 nan 0.000 0.477 413 T N 1.989 116.529 114.554 -0.024 0.000 2.930 413 T HA 0.225 4.577 4.350 0.003 0.000 0.306 413 T C 0.047 174.687 174.700 -0.099 0.000 1.045 413 T CA -0.387 61.665 62.100 -0.081 0.000 1.134 413 T CB 0.854 69.628 68.868 -0.157 0.000 0.961 413 T HN 0.135 nan 8.240 nan 0.000 0.545 414 L N 5.134 126.223 121.223 -0.224 0.000 2.313 414 L HA 0.412 4.753 4.340 0.003 0.000 0.282 414 L C -0.667 175.951 176.870 -0.420 0.000 1.092 414 L CA 0.022 54.551 54.840 -0.518 0.000 0.831 414 L CB 0.379 42.067 42.059 -0.619 0.000 1.159 414 L HN 0.420 nan 8.230 nan 0.000 0.442 415 V N 5.535 125.202 119.914 -0.413 0.000 2.459 415 V HA 0.486 4.608 4.120 0.003 0.000 0.295 415 V C -0.241 175.592 176.094 -0.434 0.000 1.029 415 V CA -0.694 61.367 62.300 -0.399 0.000 0.874 415 V CB 1.553 33.190 31.823 -0.310 0.000 0.985 415 V HN 0.733 nan 8.190 nan 0.000 0.438 416 Q N 2.832 122.324 119.800 -0.512 0.000 2.331 416 Q HA 0.558 4.900 4.340 0.003 0.000 0.267 416 Q C -1.237 174.636 176.000 -0.211 0.000 1.006 416 Q CA -0.729 54.828 55.803 -0.410 0.000 0.818 416 Q CB 2.824 31.192 28.738 -0.617 0.000 1.276 416 Q HN 0.589 nan 8.270 nan 0.000 0.450 417 V N 1.985 121.849 119.914 -0.084 0.000 2.385 417 V HA 0.245 4.367 4.120 0.003 0.000 0.269 417 V C 0.336 176.492 176.094 0.104 0.000 1.043 417 V CA -0.419 61.892 62.300 0.018 0.000 0.906 417 V CB 0.917 32.781 31.823 0.068 0.000 0.995 417 V HN 0.853 nan 8.190 nan 0.000 0.467 418 A N 5.358 128.279 122.820 0.168 0.000 2.981 418 A HA 0.284 4.606 4.320 0.003 0.000 0.280 418 A C 1.289 179.024 177.584 0.250 0.000 1.743 418 A CA -0.182 52.007 52.037 0.252 0.000 1.430 418 A CB -0.670 18.617 19.000 0.478 0.000 1.085 418 A HN 0.774 nan 8.150 nan 0.000 0.597 419 I N 0.636 121.349 120.570 0.237 0.000 2.194 419 I HA -0.295 3.876 4.170 0.003 0.000 0.246 419 I C 2.086 178.343 176.117 0.235 0.000 1.093 419 I CA 1.805 63.237 61.300 0.220 0.000 1.355 419 I CB -0.619 37.504 38.000 0.204 0.000 1.046 419 I HN 0.801 nan 8.210 nan 0.000 0.413 420 Y N 0.880 121.298 120.300 0.197 0.000 2.114 420 Y HA -0.270 4.281 4.550 0.003 0.000 0.284 420 Y C 2.441 178.456 175.900 0.191 0.000 1.143 420 Y CA 1.956 60.165 58.100 0.182 0.000 1.135 420 Y CB -0.515 38.086 38.460 0.235 0.000 0.980 420 Y HN 0.146 nan 8.280 nan 0.000 0.499 421 A N 0.188 123.245 122.820 0.396 0.000 1.933 421 A HA -0.188 4.134 4.320 0.003 0.000 0.218 421 A C 2.148 179.817 177.584 0.141 0.000 1.175 421 A CA 1.662 53.880 52.037 0.301 0.000 0.628 421 A CB -1.258 18.024 19.000 0.471 0.000 0.814 421 A HN 0.573 nan 8.150 nan 0.000 0.444 422 L N 0.408 121.723 121.223 0.153 0.000 1.990 422 L HA -0.110 4.231 4.340 0.003 0.000 0.213 422 L C 2.315 179.374 176.870 0.315 0.000 1.072 422 L CA 2.611 57.583 54.840 0.221 0.000 0.755 422 L CB -1.321 40.852 42.059 0.189 0.000 0.889 422 L HN 0.287 nan 8.230 nan 0.000 0.432 423 G N -1.243 107.629 108.800 0.122 0.000 2.509 423 G HA2 -0.182 3.780 3.960 0.003 0.000 0.218 423 G HA3 -0.182 3.780 3.960 0.003 0.000 0.218 423 G C 1.422 176.231 174.900 -0.152 0.000 1.124 423 G CA 0.334 45.374 45.100 -0.100 0.000 0.776 423 G HN 0.332 nan 8.290 nan 0.000 0.547 424 R N -0.054 120.377 120.500 -0.115 0.000 2.334 424 R HA 0.141 4.482 4.340 0.003 0.000 0.212 424 R C 0.171 176.479 176.300 0.013 0.000 0.897 424 R CA -0.237 55.796 56.100 -0.111 0.000 1.056 424 R CB 0.112 30.302 30.300 -0.183 0.000 1.046 424 R HN 0.334 nan 8.270 nan 0.000 0.513 425 E N 3.357 123.626 120.200 0.115 0.000 2.166 425 E HA 0.087 4.439 4.350 0.003 0.000 0.279 425 E C -1.643 174.974 176.600 0.028 0.000 1.095 425 E CA -2.329 54.117 56.400 0.075 0.000 0.888 425 E CB 1.047 30.828 29.700 0.135 0.000 1.041 425 E HN -0.073 nan 8.360 nan 0.000 0.414 426 P HA -0.106 nan 4.420 nan 0.000 0.230 426 P C 0.664 177.876 177.300 -0.147 0.000 1.158 426 P CA 0.970 64.018 63.100 -0.086 0.000 0.769 426 P CB 0.095 31.730 31.700 -0.108 0.000 0.807 427 T N -5.614 108.756 114.554 -0.306 0.000 3.081 427 T HA 0.128 4.480 4.350 0.003 0.000 0.255 427 T C 1.316 175.716 174.700 -0.501 0.000 1.113 427 T CA 0.307 62.131 62.100 -0.460 0.000 1.082 427 T CB -0.900 67.558 68.868 -0.684 0.000 0.939 427 T HN 0.071 nan 8.240 nan 0.000 0.506 428 F N -0.337 119.533 119.950 -0.133 0.000 2.752 428 F HA 0.493 5.022 4.527 0.003 0.000 0.310 428 F C -0.114 175.276 175.800 -0.683 0.000 1.097 428 F CA -1.171 56.616 58.000 -0.355 0.000 1.238 428 F CB 0.846 39.623 39.000 -0.371 0.000 1.061 428 F HN 0.048 nan 8.300 nan 0.000 0.591 429 F N -0.415 119.594 119.950 0.099 0.000 2.557 429 F HA 0.276 4.805 4.527 0.003 0.000 0.316 429 F C -0.432 175.383 175.800 0.025 0.000 1.141 429 F CA -1.479 56.541 58.000 0.034 0.000 0.922 429 F CB 1.166 40.159 39.000 -0.013 0.000 1.194 429 F HN -0.289 nan 8.300 nan 0.000 0.443 430 F N 4.015 124.015 119.950 0.083 0.000 2.578 430 F HA 0.160 4.688 4.527 0.003 0.000 0.381 430 F C 0.947 176.767 175.800 0.033 0.000 1.069 430 F CA -0.022 57.993 58.000 0.026 0.000 1.231 430 F CB 0.227 39.223 39.000 -0.007 0.000 1.086 430 F HN 0.667 nan 8.300 nan 0.000 0.564 431 D N 6.563 126.510 120.400 -0.756 0.000 2.890 431 D HA -0.172 4.470 4.640 0.003 0.000 0.226 431 D C -1.776 174.418 176.300 -0.176 0.000 1.207 431 D CA 0.618 54.306 54.000 -0.519 0.000 0.764 431 D CB -0.133 40.296 40.800 -0.619 0.000 0.948 431 D HN 0.400 nan 8.370 nan 0.000 0.404 432 P HA -0.153 nan 4.420 nan 0.000 0.220 432 P C 0.873 178.128 177.300 -0.074 0.000 1.148 432 P CA 0.916 63.984 63.100 -0.053 0.000 0.803 432 P CB 0.278 31.971 31.700 -0.012 0.000 0.782 433 E N -0.288 119.875 120.200 -0.062 0.000 2.502 433 E HA -0.013 4.339 4.350 0.003 0.000 0.194 433 E C 0.496 177.102 176.600 0.010 0.000 1.062 433 E CA 0.132 56.515 56.400 -0.029 0.000 0.867 433 E CB -0.825 28.865 29.700 -0.016 0.000 0.888 433 E HN 0.353 nan 8.360 nan 0.000 0.510 434 N N 0.484 119.187 118.700 0.006 0.000 2.419 434 N HA 0.063 4.805 4.740 0.003 0.000 0.277 434 N C -1.316 174.254 175.510 0.100 0.000 1.006 434 N CA -0.530 52.554 53.050 0.056 0.000 0.923 434 N CB 0.476 38.983 38.487 0.034 0.000 1.140 434 N HN -0.171 nan 8.380 nan 0.000 0.488 435 F N 3.491 123.438 119.950 -0.004 0.000 2.468 435 F HA 0.242 4.771 4.527 0.003 0.000 0.356 435 F C -0.377 175.443 175.800 0.034 0.000 1.167 435 F CA -0.246 57.759 58.000 0.009 0.000 1.135 435 F CB 0.192 39.198 39.000 0.010 0.000 1.197 435 F HN 0.429 nan 8.300 nan 0.000 0.569 436 D N 8.548 128.782 120.400 -0.277 0.000 2.346 436 D HA 0.323 4.964 4.640 0.003 0.000 0.255 436 D C -2.255 173.918 176.300 -0.213 0.000 1.276 436 D CA -2.259 51.627 54.000 -0.189 0.000 0.941 436 D CB 1.789 42.563 40.800 -0.043 0.000 1.199 436 D HN 0.170 nan 8.370 nan 0.000 0.537 437 P HA -0.104 nan 4.420 nan 0.000 0.220 437 P C 1.459 178.813 177.300 0.090 0.000 1.148 437 P CA 1.272 64.350 63.100 -0.037 0.000 0.803 437 P CB 0.125 31.785 31.700 -0.067 0.000 0.782 438 T N -2.013 112.552 114.554 0.018 0.000 2.803 438 T HA -0.227 4.125 4.350 0.003 0.000 0.269 438 T C 1.909 176.611 174.700 0.003 0.000 1.052 438 T CA 0.924 63.041 62.100 0.029 0.000 1.136 438 T CB -0.865 68.008 68.868 0.009 0.000 0.864 438 T HN 0.046 nan 8.240 nan 0.000 0.467 439 R N -0.053 120.402 120.500 -0.074 0.000 2.178 439 R HA -0.196 4.146 4.340 0.003 0.000 0.257 439 R C 1.697 177.827 176.300 -0.284 0.000 1.163 439 R CA 2.207 58.176 56.100 -0.218 0.000 0.981 439 R CB -0.591 29.499 30.300 -0.349 0.000 0.878 439 R HN 0.657 nan 8.270 nan 0.000 0.454 440 W N -0.203 121.114 121.300 0.028 0.000 3.003 440 W HA 0.174 4.835 4.660 0.003 0.000 0.257 440 W C 1.638 178.177 176.519 0.034 0.000 1.308 440 W CA -0.205 57.166 57.345 0.042 0.000 1.529 440 W CB 0.215 29.693 29.460 0.031 0.000 1.115 440 W HN 0.048 nan 8.180 nan 0.000 0.659 441 L N -0.338 120.992 121.223 0.179 0.000 2.416 441 L HA 0.092 4.434 4.340 0.003 0.000 0.216 441 L C 1.640 178.550 176.870 0.066 0.000 1.098 441 L CA 0.080 54.989 54.840 0.116 0.000 0.840 441 L CB -0.678 41.434 42.059 0.088 0.000 0.981 441 L HN -0.279 nan 8.230 nan 0.000 0.462 442 S N 0.968 116.687 115.700 0.032 0.000 2.642 442 S HA -0.169 4.303 4.470 0.003 0.000 0.308 442 S C 1.173 175.784 174.600 0.019 0.000 1.255 442 S CA 0.242 58.444 58.200 0.003 0.000 1.057 442 S CB 0.387 63.566 63.200 -0.034 0.000 0.785 442 S HN 0.235 nan 8.310 nan 0.000 0.500 443 K N 2.678 123.084 120.400 0.010 0.000 2.486 443 K HA -0.030 4.291 4.320 0.003 0.000 0.194 443 K C 0.156 176.762 176.600 0.009 0.000 1.033 443 K CA 0.316 56.612 56.287 0.016 0.000 1.004 443 K CB 0.032 32.539 32.500 0.011 0.000 0.798 443 K HN 0.670 nan 8.250 nan 0.000 0.495 444 D N 1.911 122.308 120.400 -0.005 0.000 2.441 444 D HA -0.026 4.615 4.640 0.003 0.000 0.243 444 D C -0.393 175.910 176.300 0.006 0.000 1.257 444 D CA 0.304 54.297 54.000 -0.010 0.000 1.027 444 D CB 0.261 41.042 40.800 -0.031 0.000 1.084 444 D HN 0.001 nan 8.370 nan 0.000 0.514 445 K N 2.538 122.951 120.400 0.022 0.000 2.968 445 K HA 0.004 4.325 4.320 0.003 0.000 0.249 445 K C 0.767 177.398 176.600 0.051 0.000 1.062 445 K CA -0.091 56.228 56.287 0.054 0.000 1.215 445 K CB -0.006 32.534 32.500 0.067 0.000 1.097 445 K HN 0.278 nan 8.250 nan 0.000 0.462 446 N N 0.328 119.041 118.700 0.021 0.000 2.407 446 N HA 0.051 4.793 4.740 0.003 0.000 0.182 446 N C 1.272 176.804 175.510 0.037 0.000 1.079 446 N CA 0.234 53.290 53.050 0.010 0.000 0.882 446 N CB 0.241 38.711 38.487 -0.029 0.000 1.106 446 N HN 0.129 nan 8.380 nan 0.000 0.461 447 I N 0.357 120.931 120.570 0.007 0.000 2.830 447 I HA -0.104 4.068 4.170 0.003 0.000 0.263 447 I C 0.830 176.917 176.117 -0.051 0.000 1.230 447 I CA 1.444 62.721 61.300 -0.038 0.000 1.480 447 I CB -0.100 37.861 38.000 -0.065 0.000 1.095 447 I HN 0.414 nan 8.210 nan 0.000 0.455 448 T N -3.810 110.773 114.554 0.049 0.000 3.132 448 T HA 0.058 4.410 4.350 0.003 0.000 0.274 448 T C 0.261 175.099 174.700 0.230 0.000 1.011 448 T CA -0.372 61.801 62.100 0.122 0.000 0.899 448 T CB -0.470 68.526 68.868 0.213 0.000 1.089 448 T HN 0.068 nan 8.240 nan 0.000 0.543 449 Y N 2.573 122.923 120.300 0.083 0.000 2.677 449 Y HA 0.325 4.877 4.550 0.003 0.000 0.335 449 Y C 0.005 176.047 175.900 0.237 0.000 1.162 449 Y CA -1.517 56.673 58.100 0.151 0.000 1.483 449 Y CB -0.763 37.775 38.460 0.131 0.000 1.209 449 Y HN 0.337 nan 8.280 nan 0.000 0.528 450 F N 4.944 124.704 119.950 -0.317 0.000 2.829 450 F HA -0.341 4.188 4.527 0.003 0.000 0.237 450 F C 0.857 176.643 175.800 -0.024 0.000 1.017 450 F CA 0.851 58.710 58.000 -0.235 0.000 0.882 450 F CB -0.474 38.252 39.000 -0.457 0.000 0.795 450 F HN 0.597 nan 8.300 nan 0.000 0.848 451 R N -0.839 119.812 120.500 0.251 0.000 2.342 451 R HA 0.137 4.479 4.340 0.003 0.000 0.204 451 R C 0.640 177.288 176.300 0.579 0.000 0.882 451 R CA 0.154 56.535 56.100 0.468 0.000 1.041 451 R CB -0.071 30.553 30.300 0.541 0.000 1.188 451 R HN 0.224 nan 8.270 nan 0.000 0.598 452 N N 1.777 120.712 118.700 0.392 0.000 2.968 452 N HA 0.121 4.863 4.740 0.003 0.000 0.271 452 N C 0.142 175.706 175.510 0.090 0.000 1.174 452 N CA 0.093 53.215 53.050 0.120 0.000 1.096 452 N CB -0.046 38.406 38.487 -0.058 0.000 1.403 452 N HN 0.092 nan 8.380 nan 0.000 0.522 453 L N 0.519 121.818 121.223 0.126 0.000 2.858 453 L HA 0.361 4.703 4.340 0.003 0.000 0.251 453 L C 2.028 178.951 176.870 0.089 0.000 1.149 453 L CA -0.173 54.743 54.840 0.127 0.000 0.955 453 L CB 0.420 42.586 42.059 0.178 0.000 1.289 453 L HN 0.455 nan 8.230 nan 0.000 0.542 454 G N 0.639 109.438 108.800 -0.002 0.000 2.469 454 G HA2 -0.268 3.693 3.960 0.003 0.000 0.220 454 G HA3 -0.268 3.693 3.960 0.003 0.000 0.220 454 G C 1.122 175.869 174.900 -0.255 0.000 1.136 454 G CA 0.896 45.896 45.100 -0.167 0.000 0.759 454 G HN 0.336 nan 8.290 nan 0.000 0.562 455 F N 1.041 121.026 119.950 0.058 0.000 2.693 455 F HA 0.414 4.943 4.527 0.003 0.000 0.303 455 F C 1.719 177.569 175.800 0.083 0.000 1.097 455 F CA 0.244 58.284 58.000 0.067 0.000 1.330 455 F CB 0.451 39.470 39.000 0.032 0.000 1.067 455 F HN 0.432 nan 8.300 nan 0.000 0.565 456 G N 0.328 109.260 108.800 0.219 0.000 2.568 456 G HA2 -0.268 3.694 3.960 0.003 0.000 0.222 456 G HA3 -0.268 3.694 3.960 0.003 0.000 0.222 456 G C -1.359 173.618 174.900 0.129 0.000 1.321 456 G CA -0.402 44.819 45.100 0.200 0.000 0.893 456 G HN 0.286 nan 8.290 nan 0.000 0.569 457 W N 0.002 121.198 121.300 -0.173 0.000 3.217 457 W HA 0.598 5.260 4.660 0.003 0.000 0.323 457 W C 0.691 177.135 176.519 -0.125 0.000 1.216 457 W CA 1.267 58.396 57.345 -0.360 0.000 1.194 457 W CB 1.217 29.982 29.460 -1.159 0.000 1.397 457 W HN 2.538 nan 8.180 nan 0.000 0.537 458 G N 1.221 109.487 108.800 -0.890 0.000 2.601 458 G HA2 -0.255 3.707 3.960 0.003 0.000 0.252 458 G HA3 -0.255 3.707 3.960 0.003 0.000 0.252 458 G C 0.521 175.312 174.900 -0.181 0.000 1.294 458 G CA 0.818 45.466 45.100 -0.755 0.000 0.912 458 G HN 1.729 nan 8.290 nan 0.000 0.574 459 V N -2.403 117.524 119.914 0.022 0.000 2.720 459 V HA 0.155 4.277 4.120 0.003 0.000 0.256 459 V C 2.021 178.344 176.094 0.383 0.000 1.082 459 V CA 2.848 65.267 62.300 0.198 0.000 1.101 459 V CB -0.411 31.611 31.823 0.332 0.000 0.693 459 V HN 0.735 nan 8.190 nan 0.000 0.479 460 R N 0.983 121.671 120.500 0.314 0.000 2.613 460 R HA 0.246 4.588 4.340 0.003 0.000 0.361 460 R C 0.957 177.414 176.300 0.262 0.000 1.072 460 R CA -0.265 56.037 56.100 0.338 0.000 1.089 460 R CB 0.143 30.464 30.300 0.035 0.000 1.343 460 R HN 0.870 nan 8.270 nan 0.000 0.571 461 Q N -0.302 119.620 119.800 0.204 0.000 2.614 461 Q HA -0.068 4.274 4.340 0.003 0.000 0.244 461 Q C -0.006 176.122 176.000 0.213 0.000 1.097 461 Q CA -0.117 55.795 55.803 0.183 0.000 0.986 461 Q CB 0.465 29.252 28.738 0.082 0.000 1.308 461 Q HN 0.154 nan 8.270 nan 0.000 0.546 462 C N 2.214 121.661 119.300 0.245 0.000 2.211 462 C HA -0.118 4.343 4.460 0.003 0.000 0.393 462 C C 1.746 176.841 174.990 0.175 0.000 1.531 462 C CA 0.020 59.193 59.018 0.258 0.000 1.465 462 C CB -1.239 26.736 27.740 0.391 0.000 2.534 462 C HN 0.905 nan 8.230 nan 0.000 0.592 463 L N 5.869 127.199 121.223 0.178 0.000 2.217 463 L HA 0.215 4.557 4.340 0.003 0.000 0.211 463 L C 2.100 179.020 176.870 0.084 0.000 1.107 463 L CA 2.317 57.231 54.840 0.124 0.000 0.783 463 L CB -0.510 41.629 42.059 0.132 0.000 0.919 463 L HN 0.870 nan 8.230 nan 0.000 0.442 464 G N -1.293 107.570 108.800 0.105 0.000 3.371 464 G HA2 -0.006 3.955 3.960 0.003 0.000 0.248 464 G HA3 -0.006 3.955 3.960 0.003 0.000 0.248 464 G C 1.465 176.379 174.900 0.023 0.000 1.161 464 G CA 0.040 45.183 45.100 0.071 0.000 0.796 464 G HN 0.330 nan 8.290 nan 0.000 0.539 465 R N 0.382 120.841 120.500 -0.067 0.000 2.081 465 R HA -0.036 4.306 4.340 0.003 0.000 0.235 465 R C 2.397 178.471 176.300 -0.378 0.000 1.131 465 R CA 0.876 56.724 56.100 -0.419 0.000 0.960 465 R CB -0.066 29.930 30.300 -0.506 0.000 0.856 465 R HN 0.129 nan 8.270 nan 0.000 0.436 466 R N 0.416 120.813 120.500 -0.171 0.000 2.092 466 R HA -0.050 4.292 4.340 0.003 0.000 0.231 466 R C 2.338 178.647 176.300 0.015 0.000 1.119 466 R CA 1.119 57.169 56.100 -0.084 0.000 0.970 466 R CB -0.507 29.778 30.300 -0.026 0.000 0.864 466 R HN 0.369 nan 8.270 nan 0.000 0.440 467 I N 0.868 121.468 120.570 0.050 0.000 2.226 467 I HA -0.258 3.914 4.170 0.003 0.000 0.245 467 I C 2.578 178.697 176.117 0.003 0.000 1.100 467 I CA 1.401 62.710 61.300 0.015 0.000 1.374 467 I CB -0.444 37.499 38.000 -0.095 0.000 1.057 467 I HN 0.103 nan 8.210 nan 0.000 0.413 468 A N 0.435 123.263 122.820 0.012 0.000 1.872 468 A HA -0.197 4.125 4.320 0.003 0.000 0.214 468 A C 2.205 179.836 177.584 0.078 0.000 1.187 468 A CA 1.488 53.578 52.037 0.087 0.000 0.614 468 A CB -0.585 18.566 19.000 0.251 0.000 0.826 468 A HN 0.379 nan 8.150 nan 0.000 0.442 469 E N -0.094 120.089 120.200 -0.028 0.000 2.038 469 E HA -0.193 4.159 4.350 0.003 0.000 0.195 469 E C 1.992 178.608 176.600 0.026 0.000 1.000 469 E CA 1.468 57.857 56.400 -0.019 0.000 0.803 469 E CB -0.338 29.278 29.700 -0.140 0.000 0.750 469 E HN 0.603 nan 8.360 nan 0.000 0.448 470 L N 0.737 121.975 121.223 0.026 0.000 2.046 470 L HA -0.213 4.128 4.340 0.003 0.000 0.208 470 L C 2.709 179.632 176.870 0.088 0.000 1.077 470 L CA 1.313 56.188 54.840 0.058 0.000 0.747 470 L CB -0.432 41.680 42.059 0.089 0.000 0.896 470 L HN 0.218 nan 8.230 nan 0.000 0.432 471 E N 0.341 120.595 120.200 0.089 0.000 2.072 471 E HA -0.236 4.116 4.350 0.003 0.000 0.191 471 E C 2.321 179.047 176.600 0.211 0.000 0.985 471 E CA 1.249 57.730 56.400 0.134 0.000 0.801 471 E CB -0.006 29.732 29.700 0.065 0.000 0.750 471 E HN 0.440 nan 8.360 nan 0.000 0.452 472 M N 0.062 119.749 119.600 0.145 0.000 2.156 472 M HA -0.089 4.393 4.480 0.003 0.000 0.264 472 M C 2.346 178.716 176.300 0.116 0.000 1.067 472 M CA 1.615 56.986 55.300 0.120 0.000 1.131 472 M CB -0.089 32.558 32.600 0.079 0.000 1.368 472 M HN 0.095 nan 8.290 nan 0.000 0.416 473 T N 1.130 115.736 114.554 0.087 0.000 2.746 473 T HA -0.081 4.270 4.350 0.003 0.000 0.267 473 T C 1.750 176.493 174.700 0.071 0.000 1.039 473 T CA 1.257 63.392 62.100 0.058 0.000 1.142 473 T CB -0.355 68.539 68.868 0.043 0.000 0.866 473 T HN 0.305 nan 8.240 nan 0.000 0.444 474 I N 0.274 120.907 120.570 0.104 0.000 2.315 474 I HA -0.080 4.092 4.170 0.003 0.000 0.248 474 I C 2.120 178.302 176.117 0.109 0.000 1.117 474 I CA 1.111 62.472 61.300 0.102 0.000 1.404 474 I CB -0.374 37.699 38.000 0.121 0.000 1.071 474 I HN 0.140 nan 8.210 nan 0.000 0.419 475 F N 1.587 121.544 119.950 0.011 0.000 2.102 475 F HA -0.218 4.311 4.527 0.003 0.000 0.298 475 F C 2.146 177.872 175.800 -0.124 0.000 1.105 475 F CA 1.763 59.701 58.000 -0.102 0.000 1.239 475 F CB -0.137 38.719 39.000 -0.240 0.000 0.991 475 F HN -0.121 nan 8.300 nan 0.000 0.474 476 L N -0.305 120.940 121.223 0.036 0.000 2.179 476 L HA -0.148 4.194 4.340 0.003 0.000 0.208 476 L C 2.422 179.244 176.870 -0.080 0.000 1.096 476 L CA 0.718 55.527 54.840 -0.051 0.000 0.779 476 L CB -0.544 41.474 42.059 -0.068 0.000 0.922 476 L HN 0.193 nan 8.230 nan 0.000 0.443 477 I N 0.095 120.636 120.570 -0.048 0.000 2.127 477 I HA -0.351 3.821 4.170 0.003 0.000 0.241 477 I C 2.325 178.396 176.117 -0.077 0.000 1.075 477 I CA 1.426 62.703 61.300 -0.038 0.000 1.334 477 I CB -0.412 37.583 38.000 -0.008 0.000 1.040 477 I HN 0.386 nan 8.210 nan 0.000 0.405 478 N N 0.365 118.997 118.700 -0.114 0.000 2.120 478 N HA -0.163 4.578 4.740 0.003 0.000 0.188 478 N C 1.867 177.272 175.510 -0.175 0.000 1.024 478 N CA 1.402 54.373 53.050 -0.133 0.000 0.852 478 N CB -0.163 38.248 38.487 -0.127 0.000 1.003 478 N HN 0.272 nan 8.380 nan 0.000 0.424 479 M N 0.850 120.297 119.600 -0.256 0.000 2.086 479 M HA -0.060 4.422 4.480 0.003 0.000 0.261 479 M C 2.324 178.603 176.300 -0.035 0.000 1.067 479 M CA 0.953 56.186 55.300 -0.111 0.000 1.116 479 M CB -1.142 31.322 32.600 -0.227 0.000 1.348 479 M HN 0.102 nan 8.290 nan 0.000 0.407 480 L N -0.256 120.925 121.223 -0.070 0.000 2.131 480 L HA -0.212 4.130 4.340 0.003 0.000 0.210 480 L C 2.205 178.968 176.870 -0.179 0.000 1.092 480 L CA 1.186 55.971 54.840 -0.091 0.000 0.759 480 L CB -0.478 41.542 42.059 -0.065 0.000 0.903 480 L HN 0.383 nan 8.230 nan 0.000 0.435 481 E N -0.540 119.584 120.200 -0.127 0.000 2.274 481 E HA -0.115 4.237 4.350 0.003 0.000 0.194 481 E C 1.536 178.114 176.600 -0.038 0.000 0.996 481 E CA 0.598 56.958 56.400 -0.067 0.000 0.840 481 E CB 0.148 29.831 29.700 -0.029 0.000 0.772 481 E HN 0.499 nan 8.360 nan 0.000 0.491 482 N N -0.890 117.661 118.700 -0.248 0.000 2.397 482 N HA 0.105 4.847 4.740 0.003 0.000 0.190 482 N C -0.413 174.660 175.510 -0.729 0.000 1.099 482 N CA 0.393 53.090 53.050 -0.589 0.000 0.876 482 N CB 0.899 38.704 38.487 -1.135 0.000 1.143 482 N HN -0.043 nan 8.380 nan 0.000 0.468 483 F N 0.603 120.632 119.950 0.132 0.000 2.601 483 F HA 0.476 5.005 4.527 0.003 0.000 0.309 483 F C 0.021 175.941 175.800 0.201 0.000 1.089 483 F CA -1.130 56.997 58.000 0.212 0.000 0.940 483 F CB 1.589 40.715 39.000 0.209 0.000 1.273 483 F HN -0.486 nan 8.300 nan 0.000 0.450 484 R N 1.277 122.076 120.500 0.498 0.000 2.368 484 R HA 0.713 5.054 4.340 0.003 0.000 0.302 484 R C -1.367 175.160 176.300 0.379 0.000 1.002 484 R CA -0.926 55.381 56.100 0.345 0.000 0.929 484 R CB 1.869 32.350 30.300 0.301 0.000 1.073 484 R HN 0.397 nan 8.270 nan 0.000 0.464 485 V N 2.657 122.700 119.914 0.215 0.000 2.417 485 V HA 0.339 4.460 4.120 0.003 0.000 0.291 485 V C -0.009 176.131 176.094 0.076 0.000 1.024 485 V CA -0.674 61.665 62.300 0.064 0.000 0.861 485 V CB 1.433 33.248 31.823 -0.014 0.000 0.985 485 V HN 0.773 nan 8.190 nan 0.000 0.436 486 E N 4.059 124.298 120.200 0.066 0.000 2.359 486 E HA 0.694 5.046 4.350 0.003 0.000 0.266 486 E C -1.394 175.229 176.600 0.039 0.000 0.920 486 E CA -0.975 55.475 56.400 0.083 0.000 0.788 486 E CB 3.240 33.039 29.700 0.166 0.000 1.279 486 E HN 0.517 nan 8.360 nan 0.000 0.438 487 I N 1.994 122.560 120.570 -0.007 0.000 2.439 487 I HA 0.156 4.328 4.170 0.003 0.000 0.283 487 I C -0.315 175.760 176.117 -0.070 0.000 1.023 487 I CA -0.536 60.717 61.300 -0.079 0.000 1.100 487 I CB 1.667 39.590 38.000 -0.128 0.000 1.238 487 I HN 0.296 nan 8.210 nan 0.000 0.445 488 Q N 4.985 124.737 119.800 -0.080 0.000 2.361 488 Q HA 0.105 4.447 4.340 0.003 0.000 0.276 488 Q C -0.038 175.913 176.000 -0.082 0.000 1.022 488 Q CA 0.101 55.820 55.803 -0.140 0.000 0.898 488 Q CB 0.263 28.924 28.738 -0.128 0.000 1.246 488 Q HN 0.477 nan 8.270 nan 0.000 0.410 489 H N -0.242 118.817 119.070 -0.018 0.000 2.527 489 H HA -0.223 4.335 4.556 0.002 0.000 0.321 489 H C -0.324 174.992 175.328 -0.021 0.000 1.092 489 H CA 0.069 56.107 56.048 -0.018 0.000 1.118 489 H CB -1.683 28.066 29.762 -0.021 0.000 1.536 489 H HN 0.422 nan 8.280 nan 0.000 0.407 490 L N 1.554 122.795 121.223 0.030 0.000 2.525 490 L HA 0.143 4.485 4.340 0.003 0.000 0.278 490 L C 0.704 177.607 176.870 0.055 0.000 1.218 490 L CA 0.851 55.704 54.840 0.021 0.000 0.878 490 L CB 0.677 42.721 42.059 -0.025 0.000 1.127 490 L HN 0.481 nan 8.230 nan 0.000 0.492 491 S N 2.193 117.944 115.700 0.085 0.000 2.618 491 S HA 0.538 5.010 4.470 0.003 0.000 0.277 491 S C -1.202 173.501 174.600 0.172 0.000 1.138 491 S CA -1.135 57.124 58.200 0.100 0.000 0.844 491 S CB 1.296 64.541 63.200 0.074 0.000 1.127 491 S HN 0.573 nan 8.310 nan 0.000 0.474 492 D N 1.438 121.937 120.400 0.164 0.000 2.401 492 D HA 0.318 4.960 4.640 0.003 0.000 0.254 492 D C -0.379 176.044 176.300 0.204 0.000 1.192 492 D CA 0.148 54.286 54.000 0.231 0.000 0.885 492 D CB 1.026 41.929 40.800 0.171 0.000 1.147 492 D HN 0.379 nan 8.370 nan 0.000 0.478 493 V N 2.702 122.758 119.914 0.236 0.000 2.370 493 V HA 0.484 4.606 4.120 0.003 0.000 0.279 493 V C 1.171 177.390 176.094 0.209 0.000 1.029 493 V CA -0.613 61.738 62.300 0.085 0.000 0.870 493 V CB 1.496 33.187 31.823 -0.221 0.000 0.984 493 V HN 0.577 nan 8.190 nan 0.000 0.451 494 G N 3.600 112.517 108.800 0.194 0.000 2.525 494 G HA2 0.528 4.490 3.960 0.003 0.000 0.287 494 G HA3 0.528 4.490 3.960 0.003 0.000 0.287 494 G C -0.310 174.782 174.900 0.321 0.000 1.350 494 G CA -0.291 44.961 45.100 0.253 0.000 1.039 494 G HN 0.591 nan 8.290 nan 0.000 0.513 495 T N -0.578 114.171 114.554 0.326 0.000 2.841 495 T HA 0.567 4.918 4.350 0.003 0.000 0.283 495 T C -0.269 174.562 174.700 0.218 0.000 1.000 495 T CA -0.213 62.046 62.100 0.264 0.000 0.977 495 T CB 1.680 70.605 68.868 0.095 0.000 0.979 495 T HN 0.556 nan 8.240 nan 0.000 0.446 496 T N 1.794 116.441 114.554 0.155 0.000 2.885 496 T HA 0.620 4.972 4.350 0.003 0.000 0.285 496 T C -1.311 173.507 174.700 0.195 0.000 1.019 496 T CA -0.706 61.523 62.100 0.214 0.000 1.010 496 T CB 0.513 69.486 68.868 0.176 0.000 1.022 496 T HN 0.426 nan 8.240 nan 0.000 0.466 497 F N 4.995 125.042 119.950 0.162 0.000 2.350 497 F HA 0.505 5.033 4.527 0.003 0.000 0.365 497 F C 0.348 176.307 175.800 0.265 0.000 1.122 497 F CA -0.811 57.270 58.000 0.136 0.000 1.139 497 F CB 0.342 39.428 39.000 0.144 0.000 1.220 497 F HN 0.475 nan 8.300 nan 0.000 0.499 498 N N 7.517 126.075 118.700 -0.238 0.000 2.610 498 N HA 0.188 4.930 4.740 0.003 0.000 0.309 498 N C 0.911 176.180 175.510 -0.401 0.000 1.536 498 N CA 0.066 53.013 53.050 -0.173 0.000 0.954 498 N CB 0.626 39.151 38.487 0.064 0.000 1.310 498 N HN 1.001 nan 8.380 nan 0.000 0.502 499 L N -1.010 119.565 121.223 -1.081 0.000 3.153 499 L HA -0.306 4.036 4.340 0.003 0.000 0.369 499 L C -0.052 176.558 176.870 -0.434 0.000 3.110 499 L CA 1.690 56.049 54.840 -0.802 0.000 2.423 499 L CB -0.941 41.105 42.059 -0.022 0.000 2.474 499 L HN 0.366 nan 8.230 nan 0.000 0.797 500 I N -0.117 120.224 120.570 -0.381 0.000 2.662 500 I HA 0.393 4.565 4.170 0.003 0.000 0.291 500 I C 0.336 176.394 176.117 -0.100 0.000 1.046 500 I CA -0.791 60.368 61.300 -0.235 0.000 1.361 500 I CB 0.582 38.345 38.000 -0.394 0.000 1.429 500 I HN 0.111 nan 8.210 nan 0.000 0.558 501 L N 5.539 126.796 121.223 0.056 0.000 2.380 501 L HA 0.445 4.787 4.340 0.003 0.000 0.273 501 L C 0.035 177.003 176.870 0.163 0.000 1.138 501 L CA 0.267 55.167 54.840 0.101 0.000 0.832 501 L CB 0.802 42.917 42.059 0.094 0.000 1.124 501 L HN 0.677 nan 8.230 nan 0.000 0.454 502 M N 3.472 123.183 119.600 0.185 0.000 2.618 502 M HA 0.451 4.933 4.480 0.003 0.000 0.281 502 M C -2.564 173.882 176.300 0.244 0.000 1.267 502 M CA -1.810 53.618 55.300 0.214 0.000 0.845 502 M CB 2.767 35.454 32.600 0.144 0.000 1.732 502 M HN 0.215 nan 8.290 nan 0.000 0.461 503 P HA 0.004 nan 4.420 nan 0.000 0.267 503 P C -0.258 177.041 177.300 -0.002 0.000 1.200 503 P CA 0.242 63.309 63.100 -0.054 0.000 0.772 503 P CB 0.459 31.768 31.700 -0.651 0.000 0.855 504 E N 2.703 122.934 120.200 0.052 0.000 2.274 504 E HA -0.129 4.222 4.350 0.003 0.000 0.194 504 E C 0.130 176.719 176.600 -0.019 0.000 0.996 504 E CA 0.902 57.330 56.400 0.047 0.000 0.840 504 E CB 0.100 29.855 29.700 0.092 0.000 0.772 504 E HN 0.446 nan 8.360 nan 0.000 0.491 505 K N -0.784 119.570 120.400 -0.076 0.000 2.548 505 K HA 0.489 4.811 4.320 0.003 0.000 0.282 505 K C -2.972 173.531 176.600 -0.162 0.000 1.006 505 K CA -2.031 54.198 56.287 -0.097 0.000 0.892 505 K CB 1.044 33.503 32.500 -0.068 0.000 1.499 505 K HN -0.289 nan 8.250 nan 0.000 0.433 506 P HA 0.216 nan 4.420 nan 0.000 0.272 506 P C -0.922 176.236 177.300 -0.237 0.000 1.223 506 P CA -0.224 62.766 63.100 -0.182 0.000 0.784 506 P CB 0.392 32.012 31.700 -0.133 0.000 0.923 507 I N 0.817 121.201 120.570 -0.310 0.000 2.382 507 I HA 0.197 4.369 4.170 0.003 0.000 0.286 507 I C 0.164 175.984 176.117 -0.496 0.000 1.002 507 I CA -0.420 60.613 61.300 -0.446 0.000 1.135 507 I CB 1.594 39.220 38.000 -0.623 0.000 1.288 507 I HN 0.187 nan 8.210 nan 0.000 0.448 508 S N 6.894 122.344 115.700 -0.417 0.000 2.404 508 S HA 0.532 5.004 4.470 0.003 0.000 0.309 508 S C -0.430 173.927 174.600 -0.406 0.000 1.076 508 S CA -0.430 57.578 58.200 -0.320 0.000 1.095 508 S CB -0.039 63.045 63.200 -0.193 0.000 0.972 508 S HN 0.306 nan 8.310 nan 0.000 0.484 509 F N 2.504 122.333 119.950 -0.203 0.000 2.370 509 F HA 0.385 4.914 4.527 0.003 0.000 0.324 509 F C 1.294 176.793 175.800 -0.502 0.000 1.116 509 F CA -0.388 57.381 58.000 -0.386 0.000 1.123 509 F CB 1.249 39.878 39.000 -0.617 0.000 1.238 509 F HN 0.251 nan 8.300 nan 0.000 0.536 510 T N 2.556 116.914 114.554 -0.326 0.000 2.807 510 T HA 0.508 4.859 4.350 0.003 0.000 0.279 510 T C -1.063 173.325 174.700 -0.521 0.000 0.993 510 T CA -0.450 61.419 62.100 -0.385 0.000 0.970 510 T CB 0.410 69.145 68.868 -0.221 0.000 0.950 510 T HN 0.178 nan 8.240 nan 0.000 0.441 511 F N 1.918 121.754 119.950 -0.189 0.000 2.458 511 F HA 0.601 5.130 4.527 0.003 0.000 0.336 511 F C -0.667 175.040 175.800 -0.155 0.000 1.114 511 F CA -1.012 56.931 58.000 -0.095 0.000 0.987 511 F CB 1.391 40.248 39.000 -0.239 0.000 1.130 511 F HN 0.501 nan 8.300 nan 0.000 0.458 512 W N 4.107 125.611 121.300 0.340 0.000 2.587 512 W HA 0.520 5.181 4.660 0.002 0.000 0.324 512 W C -2.540 174.226 176.519 0.412 0.000 1.040 512 W CA -2.580 54.948 57.345 0.305 0.000 1.222 512 W CB 0.788 30.374 29.460 0.209 0.000 1.381 512 W HN 0.224 nan 8.180 nan 0.000 0.483 513 P HA -0.072 nan 4.420 nan 0.000 0.264 513 P C -0.416 177.115 177.300 0.384 0.000 1.193 513 P CA 0.232 63.603 63.100 0.451 0.000 0.763 513 P CB 0.368 32.282 31.700 0.357 0.000 0.810 514 F N 0.000 120.036 119.950 0.144 0.000 2.286 514 F HA 0.000 4.529 4.527 0.003 0.000 0.279 514 F CA 0.000 58.058 58.000 0.096 0.000 1.383 514 F CB 0.000 39.032 39.000 0.053 0.000 1.145 514 F HN 0.000 nan 8.300 nan 0.000 0.574