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 2hxv_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXYETFX KRAIELAKKG LGRVNPNPPV GAVVVKDGRI IAEGFHPYFG DATA SEQUENCE GPHAERXAIE SARKKGEDLR GATLIVTLEP CDHHGKTPPC TDLIIESGIK DATA SEQUENCE TVVIGTRDPN PVSGNGVEKF RNHGIEVIEG VLEEEVKKLC EFFITYVTKK DATA SEQUENCE RPFVALKYAS TLDGKIADHR GDSKWITDKL RFKVHEXRNI YSAVLVGAGT DATA SEQUENCE VLKDNPQLTC RLKEGRNPVR VILDRKGVLS GKVFRVFEEN ARVIVFTESE DATA SEQUENCE EAEYPPHVEK ALSDCSVESI LRNLYERDID SVLVEGGSKV FSEFLDHADV DATA SEQUENCE VFGFYSTKIF GKGLDVFSGY LSDVSVPPKF KVVNVEFSDS EFLVEXRPC 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.213 175.328 -0.192 0.000 0.993 -3 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 -3 H CB 0.000 nan 29.762 nan 0.000 1.292 -2 H N -0.131 118.861 119.070 -0.131 0.000 2.353 -2 H HA -0.037 4.512 4.556 -0.012 0.000 0.300 -2 H C 2.204 177.210 175.328 -0.535 0.000 1.090 -2 H CA 2.017 57.819 56.048 -0.411 0.000 1.327 -2 H CB -0.152 29.348 29.762 -0.438 0.000 1.383 -2 H HN 0.758 nan 8.280 nan 0.000 0.508 -1 H N -0.218 118.795 119.070 -0.094 0.000 2.387 -1 H HA -0.097 4.449 4.556 -0.017 0.000 0.299 -1 H C 1.391 176.745 175.328 0.043 0.000 1.090 -1 H CA 1.196 57.274 56.048 0.050 0.000 1.332 -1 H CB -0.017 29.818 29.762 0.122 0.000 1.386 -1 H HN 0.389 nan 8.280 nan 0.000 0.516 3 E N 0.436 120.548 120.200 -0.146 0.000 2.106 3 E HA -0.107 4.233 4.350 -0.016 0.000 0.192 3 E C 1.466 177.947 176.600 -0.199 0.000 0.984 3 E CA 1.937 58.238 56.400 -0.164 0.000 0.806 3 E CB 0.002 29.602 29.700 -0.167 0.000 0.750 3 E HN 0.361 nan 8.360 nan 0.000 0.458 4 T N 1.131 115.454 114.554 -0.385 0.000 2.708 4 T HA -0.123 4.218 4.350 -0.016 0.000 0.266 4 T C 0.700 175.269 174.700 -0.218 0.000 1.037 4 T CA 0.861 62.722 62.100 -0.398 0.000 1.146 4 T CB -0.288 68.200 68.868 -0.633 0.000 0.865 4 T HN -0.062 nan 8.240 nan 0.000 0.435 8 R N 2.205 122.726 120.500 0.035 0.000 2.092 8 R HA 0.216 4.547 4.340 -0.016 0.000 0.231 8 R C 2.046 178.367 176.300 0.036 0.000 1.119 8 R CA 2.337 58.463 56.100 0.043 0.000 0.970 8 R CB -0.877 29.476 30.300 0.089 0.000 0.864 8 R HN 0.347 nan 8.270 nan 0.000 0.440 9 A N 0.515 123.363 122.820 0.047 0.000 1.908 9 A HA -0.108 4.203 4.320 -0.016 0.000 0.218 9 A C 2.290 179.883 177.584 0.015 0.000 1.181 9 A CA 1.687 53.744 52.037 0.033 0.000 0.627 9 A CB -0.600 18.417 19.000 0.030 0.000 0.818 9 A HN 0.381 nan 8.150 nan 0.000 0.445 10 I N -0.771 119.802 120.570 0.005 0.000 2.202 10 I HA -0.252 3.908 4.170 -0.016 0.000 0.242 10 I C 2.561 178.665 176.117 -0.022 0.000 1.091 10 I CA 1.753 63.047 61.300 -0.010 0.000 1.368 10 I CB -0.297 37.696 38.000 -0.011 0.000 1.058 10 I HN 0.540 nan 8.210 nan 0.000 0.410 11 E N 1.324 121.511 120.200 -0.022 0.000 2.085 11 E HA -0.241 4.099 4.350 -0.016 0.000 0.194 11 E C 2.347 178.904 176.600 -0.072 0.000 0.994 11 E CA 1.288 57.664 56.400 -0.041 0.000 0.801 11 E CB -0.054 29.628 29.700 -0.030 0.000 0.743 11 E HN 0.436 nan 8.360 nan 0.000 0.453 12 L N 0.397 121.589 121.223 -0.051 0.000 2.017 12 L HA -0.193 4.138 4.340 -0.016 0.000 0.208 12 L C 2.702 179.533 176.870 -0.065 0.000 1.073 12 L CA 1.193 55.989 54.840 -0.074 0.000 0.745 12 L CB -0.502 41.579 42.059 0.036 0.000 0.894 12 L HN 0.235 nan 8.230 nan 0.000 0.432 13 A N -0.015 122.809 122.820 0.006 0.000 1.940 13 A HA -0.238 4.073 4.320 -0.016 0.000 0.219 13 A C 2.266 179.846 177.584 -0.006 0.000 1.176 13 A CA 1.739 53.799 52.037 0.038 0.000 0.631 13 A CB -0.399 18.606 19.000 0.009 0.000 0.814 13 A HN 0.353 nan 8.150 nan 0.000 0.446 14 K N -0.168 120.197 120.400 -0.059 0.000 2.362 14 K HA -0.093 4.217 4.320 -0.016 0.000 0.200 14 K C 1.655 178.200 176.600 -0.092 0.000 1.046 14 K CA 1.189 57.434 56.287 -0.069 0.000 0.952 14 K CB -0.108 32.352 32.500 -0.067 0.000 0.753 14 K HN 0.474 nan 8.250 nan 0.000 0.466 15 K N -0.140 120.139 120.400 -0.201 0.000 2.360 15 K HA -0.090 4.221 4.320 -0.016 0.000 0.201 15 K C 1.821 178.374 176.600 -0.078 0.000 1.046 15 K CA 1.112 57.212 56.287 -0.312 0.000 0.945 15 K CB 0.054 32.008 32.500 -0.912 0.000 0.750 15 K HN 0.220 nan 8.250 nan 0.000 0.464 16 G N 0.527 109.366 108.800 0.066 0.000 3.126 16 G HA2 0.101 4.052 3.960 -0.016 0.000 0.224 16 G HA3 0.101 4.052 3.960 -0.016 0.000 0.224 16 G C 0.297 175.248 174.900 0.084 0.000 1.142 16 G CA -0.405 44.787 45.100 0.152 0.000 0.759 16 G HN 0.023 nan 8.290 nan 0.000 0.550 17 L N 0.705 121.953 121.223 0.042 0.000 2.540 17 L HA 0.326 4.657 4.340 -0.016 0.000 0.276 17 L C 1.694 178.609 176.870 0.075 0.000 1.212 17 L CA 1.238 56.099 54.840 0.035 0.000 0.893 17 L CB 0.741 42.796 42.059 -0.007 0.000 1.138 17 L HN 0.347 nan 8.230 nan 0.000 0.491 18 G N 2.831 111.694 108.800 0.105 0.000 2.241 18 G HA2 -0.311 3.639 3.960 -0.016 0.000 0.244 18 G HA3 -0.311 3.639 3.960 -0.016 0.000 0.244 18 G C 1.090 176.049 174.900 0.097 0.000 0.998 18 G CA 0.546 45.713 45.100 0.112 0.000 0.621 18 G HN 0.638 nan 8.290 nan 0.000 0.519 19 R N -0.103 120.459 120.500 0.102 0.000 2.250 19 R HA 0.383 4.714 4.340 -0.016 0.000 0.194 19 R C 2.597 178.978 176.300 0.136 0.000 0.927 19 R CA 1.125 57.297 56.100 0.120 0.000 1.052 19 R CB -0.156 30.229 30.300 0.142 0.000 1.055 19 R HN 0.811 nan 8.270 nan 0.000 0.537 20 V N -0.984 118.992 119.914 0.104 0.000 2.951 20 V HA 0.079 4.190 4.120 -0.016 0.000 0.255 20 V C -0.044 176.177 176.094 0.211 0.000 1.088 20 V CA -0.035 62.331 62.300 0.111 0.000 1.109 20 V CB -0.762 31.111 31.823 0.084 0.000 0.724 20 V HN 0.047 nan 8.190 nan 0.000 0.471 21 N N 3.152 121.926 118.700 0.123 0.000 2.407 21 N HA 0.148 4.878 4.740 -0.016 0.000 0.250 21 N C -1.775 173.675 175.510 -0.099 0.000 1.236 21 N CA -0.654 52.427 53.050 0.052 0.000 0.879 21 N CB 0.026 38.528 38.487 0.025 0.000 1.088 21 N HN 0.316 nan 8.380 nan 0.000 0.450 22 P HA 0.010 nan 4.420 nan 0.000 0.257 22 P C -0.648 176.727 177.300 0.125 0.000 1.325 22 P CA 0.116 63.115 63.100 -0.167 0.000 0.850 22 P CB 0.102 31.434 31.700 -0.612 0.000 1.324 23 N N 1.850 120.726 118.700 0.294 0.000 2.399 23 N HA 0.135 4.865 4.740 -0.016 0.000 0.250 23 N C -2.286 173.166 175.510 -0.097 0.000 1.272 23 N CA -1.374 51.748 53.050 0.120 0.000 0.928 23 N CB 0.323 38.938 38.487 0.214 0.000 1.158 23 N HN 0.137 nan 8.380 nan 0.000 0.463 24 P HA 0.163 nan 4.420 nan 0.000 0.277 24 P C -2.750 174.455 177.300 -0.157 0.000 1.240 24 P CA -1.333 61.507 63.100 -0.433 0.000 0.798 24 P CB 0.313 31.500 31.700 -0.855 0.000 0.979 25 P HA 0.141 nan 4.420 nan 0.000 0.276 25 P C -0.814 176.461 177.300 -0.042 0.000 1.230 25 P CA 0.051 63.148 63.100 -0.006 0.000 0.776 25 P CB 0.654 32.339 31.700 -0.026 0.000 0.888 26 V N 2.477 122.396 119.914 0.009 0.000 2.808 26 V HA 0.736 4.846 4.120 -0.016 0.000 0.308 26 V C 0.447 176.569 176.094 0.047 0.000 1.099 26 V CA -0.585 61.696 62.300 -0.031 0.000 0.920 26 V CB 2.292 34.029 31.823 -0.143 0.000 1.014 26 V HN 0.802 nan 8.190 nan 0.000 0.425 27 G N 1.811 110.628 108.800 0.028 0.000 2.481 27 G HA2 0.882 4.833 3.960 -0.016 0.000 0.315 27 G HA3 0.882 4.833 3.960 -0.016 0.000 0.315 27 G C -1.058 173.858 174.900 0.026 0.000 1.231 27 G CA -0.354 44.783 45.100 0.062 0.000 0.968 27 G HN 1.264 nan 8.290 nan 0.000 0.482 28 A N 0.426 123.267 122.820 0.034 0.000 2.488 28 A HA 0.760 5.071 4.320 -0.016 0.000 0.298 28 A C -1.256 176.326 177.584 -0.004 0.000 1.044 28 A CA -0.487 51.549 52.037 -0.002 0.000 0.693 28 A CB 1.976 20.966 19.000 -0.016 0.000 1.272 28 A HN 1.191 nan 8.150 nan 0.000 0.402 29 V N 2.029 121.922 119.914 -0.036 0.000 2.656 29 V HA 0.562 4.672 4.120 -0.016 0.000 0.307 29 V C -0.439 175.579 176.094 -0.127 0.000 1.051 29 V CA -0.627 61.632 62.300 -0.068 0.000 0.893 29 V CB 1.842 33.627 31.823 -0.064 0.000 0.999 29 V HN 0.717 nan 8.190 nan 0.000 0.426 30 V N 5.000 124.835 119.914 -0.132 0.000 2.398 30 V HA 0.559 4.670 4.120 -0.016 0.000 0.286 30 V C -0.268 175.702 176.094 -0.206 0.000 1.026 30 V CA -0.509 61.701 62.300 -0.150 0.000 0.868 30 V CB 1.834 33.596 31.823 -0.100 0.000 0.982 30 V HN 0.608 nan 8.190 nan 0.000 0.443 31 V N 4.883 124.646 119.914 -0.252 0.000 2.604 31 V HA 0.590 4.700 4.120 -0.016 0.000 0.305 31 V C -0.253 175.751 176.094 -0.150 0.000 1.043 31 V CA -0.806 61.310 62.300 -0.306 0.000 0.888 31 V CB 1.950 33.436 31.823 -0.562 0.000 0.995 31 V HN 0.869 nan 8.190 nan 0.000 0.429 32 K N 2.712 123.054 120.400 -0.096 0.000 2.541 32 K HA 0.389 4.700 4.320 -0.016 0.000 0.250 32 K C -0.915 175.681 176.600 -0.007 0.000 0.950 32 K CA -0.512 55.751 56.287 -0.041 0.000 0.805 32 K CB 1.235 33.713 32.500 -0.036 0.000 1.166 32 K HN 0.702 nan 8.250 nan 0.000 0.430 33 D N 3.218 123.628 120.400 0.017 0.000 2.708 33 D HA -0.193 4.438 4.640 -0.016 0.000 0.236 33 D C 0.651 176.983 176.300 0.054 0.000 1.146 33 D CA 1.999 56.020 54.000 0.037 0.000 0.662 33 D CB -1.151 39.664 40.800 0.025 0.000 1.059 33 D HN 1.085 nan 8.370 nan 0.000 0.428 34 G N -2.280 106.567 108.800 0.077 0.000 2.179 34 G HA2 -0.160 3.791 3.960 -0.016 0.000 0.260 34 G HA3 -0.160 3.791 3.960 -0.016 0.000 0.260 34 G C 0.452 175.454 174.900 0.171 0.000 0.977 34 G CA 1.075 46.265 45.100 0.150 0.000 0.641 34 G HN 1.001 nan 8.290 nan 0.000 0.533 35 R N -0.015 120.523 120.500 0.063 0.000 2.514 35 R HA 0.828 5.158 4.340 -0.016 0.000 0.301 35 R C 0.292 176.562 176.300 -0.050 0.000 0.962 35 R CA -0.392 55.740 56.100 0.052 0.000 0.882 35 R CB 0.739 31.058 30.300 0.032 0.000 1.143 35 R HN 0.654 nan 8.270 nan 0.000 0.452 36 I N 3.947 124.494 120.570 -0.038 0.000 2.587 36 I HA 0.047 4.207 4.170 -0.016 0.000 0.284 36 I C 1.362 177.447 176.117 -0.053 0.000 1.134 36 I CA 0.525 61.761 61.300 -0.106 0.000 1.410 36 I CB 0.745 38.731 38.000 -0.023 0.000 1.392 36 I HN 0.861 nan 8.210 nan 0.000 0.545 37 I N 3.385 123.912 120.570 -0.072 0.000 4.070 37 I HA 0.569 4.730 4.170 -0.016 0.000 0.328 37 I C 0.635 176.732 176.117 -0.033 0.000 1.298 37 I CA -0.033 61.242 61.300 -0.042 0.000 1.173 37 I CB 0.436 38.410 38.000 -0.043 0.000 1.051 37 I HN 0.508 nan 8.210 nan 0.000 0.409 38 A N 0.800 123.595 122.820 -0.042 0.000 2.608 38 A HA 0.781 5.092 4.320 -0.016 0.000 0.292 38 A C -1.336 176.236 177.584 -0.020 0.000 1.066 38 A CA -0.558 51.465 52.037 -0.024 0.000 0.676 38 A CB 1.441 20.423 19.000 -0.029 0.000 1.277 38 A HN 0.286 nan 8.150 nan 0.000 0.413 39 E N -0.626 119.578 120.200 0.008 0.000 2.393 39 E HA 0.692 5.032 4.350 -0.016 0.000 0.273 39 E C -0.389 176.247 176.600 0.059 0.000 0.918 39 E CA -0.931 55.489 56.400 0.034 0.000 0.773 39 E CB 2.730 32.465 29.700 0.057 0.000 1.275 39 E HN 1.193 nan 8.360 nan 0.000 0.451 40 G N 0.951 109.806 108.800 0.091 0.000 2.703 40 G HA2 0.615 4.565 3.960 -0.016 0.000 0.294 40 G HA3 0.615 4.565 3.960 -0.016 0.000 0.294 40 G C -1.699 173.317 174.900 0.193 0.000 1.451 40 G CA -0.727 44.426 45.100 0.089 0.000 0.869 40 G HN 0.363 nan 8.290 nan 0.000 0.516 41 F N -0.942 119.008 119.950 0.001 0.000 2.645 41 F HA 0.748 5.266 4.527 -0.015 0.000 0.310 41 F C -0.928 174.894 175.800 0.036 0.000 1.102 41 F CA -1.685 56.321 58.000 0.009 0.000 0.952 41 F CB 1.460 40.463 39.000 0.004 0.000 1.326 41 F HN 0.592 nan 8.300 nan 0.000 0.456 42 H N 4.357 123.392 119.070 -0.059 0.000 2.944 42 H HA 0.385 4.932 4.556 -0.016 0.000 0.278 42 H C -2.024 173.236 175.328 -0.113 0.000 1.083 42 H CA -2.393 53.546 56.048 -0.183 0.000 1.479 42 H CB 1.335 31.003 29.762 -0.156 0.000 1.486 42 H HN 0.395 nan 8.280 nan 0.000 0.493 43 P HA -0.001 nan 4.420 nan 0.000 0.222 43 P C -1.077 176.184 177.300 -0.065 0.000 1.157 43 P CA 0.809 63.785 63.100 -0.206 0.000 0.816 43 P CB 0.616 32.150 31.700 -0.278 0.000 0.813 44 Y N -4.409 115.686 120.300 -0.343 0.000 2.662 44 Y HA 0.514 5.055 4.550 -0.016 0.000 0.334 44 Y C -0.926 174.807 175.900 -0.277 0.000 1.185 44 Y CA -2.381 55.602 58.100 -0.195 0.000 1.074 44 Y CB -0.262 38.163 38.460 -0.057 0.000 1.330 44 Y HN -0.275 nan 8.280 nan 0.000 0.458 45 F N 3.460 123.406 119.950 -0.008 0.000 2.593 45 F HA 0.378 4.895 4.527 -0.016 0.000 0.393 45 F C 1.358 177.240 175.800 0.136 0.000 1.037 45 F CA 2.136 60.165 58.000 0.048 0.000 1.195 45 F CB 0.223 39.276 39.000 0.088 0.000 1.034 45 F HN 1.179 nan 8.300 nan 0.000 0.552 46 G N 3.608 112.080 108.800 -0.546 0.000 2.162 46 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.260 46 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.260 46 G C 0.552 175.363 174.900 -0.147 0.000 0.976 46 G CA 0.079 44.975 45.100 -0.341 0.000 0.655 46 G HN 1.265 nan 8.290 nan 0.000 0.533 47 G N -0.091 108.441 108.800 -0.446 0.000 2.563 47 G HA2 0.654 4.605 3.960 -0.016 0.000 0.283 47 G HA3 0.654 4.605 3.960 -0.016 0.000 0.283 47 G C -2.032 172.735 174.900 -0.221 0.000 1.309 47 G CA -0.716 43.921 45.100 -0.771 0.000 1.022 47 G HN 0.224 nan 8.290 nan 0.000 0.501 48 P HA 0.115 nan 4.420 nan 0.000 0.269 48 P C -0.211 177.149 177.300 0.099 0.000 1.209 48 P CA 0.155 63.192 63.100 -0.105 0.000 0.776 48 P CB 0.316 31.931 31.700 -0.141 0.000 0.876 49 H N 0.471 119.455 119.070 -0.143 0.000 2.615 49 H HA 0.175 4.722 4.556 -0.016 0.000 0.363 49 H C 1.408 176.649 175.328 -0.145 0.000 1.148 49 H CA -0.493 55.434 56.048 -0.202 0.000 1.401 49 H CB 0.996 30.607 29.762 -0.251 0.000 1.461 49 H HN 0.470 nan 8.280 nan 0.000 0.588 50 A N 3.091 125.893 122.820 -0.030 0.000 1.908 50 A HA -0.248 4.063 4.320 -0.016 0.000 0.218 50 A C 2.041 179.606 177.584 -0.030 0.000 1.181 50 A CA 1.907 53.924 52.037 -0.034 0.000 0.627 50 A CB -0.390 18.602 19.000 -0.013 0.000 0.818 50 A HN 0.812 nan 8.150 nan 0.000 0.445 51 E N -0.210 119.975 120.200 -0.026 0.000 2.077 51 E HA -0.097 4.244 4.350 -0.016 0.000 0.193 51 E C 1.544 178.122 176.600 -0.036 0.000 0.989 51 E CA 0.927 57.311 56.400 -0.028 0.000 0.800 51 E CB -0.171 29.520 29.700 -0.014 0.000 0.746 51 E HN 0.647 nan 8.360 nan 0.000 0.452 55 I N 1.242 121.786 120.570 -0.043 0.000 2.226 55 I HA -0.215 3.946 4.170 -0.016 0.000 0.245 55 I C 2.316 178.410 176.117 -0.040 0.000 1.100 55 I CA 1.857 63.130 61.300 -0.044 0.000 1.374 55 I CB -0.193 37.779 38.000 -0.048 0.000 1.057 55 I HN 0.480 nan 8.210 nan 0.000 0.413 56 E N -0.007 120.168 120.200 -0.042 0.000 2.106 56 E HA -0.209 4.131 4.350 -0.016 0.000 0.192 56 E C 2.260 178.843 176.600 -0.029 0.000 0.984 56 E CA 1.396 57.774 56.400 -0.037 0.000 0.806 56 E CB -0.128 29.547 29.700 -0.043 0.000 0.750 56 E HN 0.322 nan 8.360 nan 0.000 0.458 57 S N 0.575 116.259 115.700 -0.027 0.000 2.359 57 S HA -0.218 4.243 4.470 -0.016 0.000 0.224 57 S C 2.134 176.723 174.600 -0.017 0.000 1.035 57 S CA 1.311 59.500 58.200 -0.018 0.000 1.018 57 S CB -0.194 62.999 63.200 -0.011 0.000 0.876 57 S HN 0.344 nan 8.310 nan 0.000 0.448 58 A N 1.518 124.324 122.820 -0.023 0.000 1.908 58 A HA -0.102 4.209 4.320 -0.016 0.000 0.218 58 A C 2.262 179.833 177.584 -0.022 0.000 1.181 58 A CA 1.613 53.636 52.037 -0.024 0.000 0.627 58 A CB -0.658 18.322 19.000 -0.033 0.000 0.818 58 A HN 0.630 nan 8.150 nan 0.000 0.445 59 R N -0.404 120.082 120.500 -0.023 0.000 2.075 59 R HA -0.094 4.237 4.340 -0.016 0.000 0.232 59 R C 2.216 178.506 176.300 -0.016 0.000 1.126 59 R CA 1.625 57.713 56.100 -0.021 0.000 0.963 59 R CB -0.267 30.019 30.300 -0.023 0.000 0.858 59 R HN 0.510 nan 8.270 nan 0.000 0.435 60 K N 0.742 121.133 120.400 -0.016 0.000 2.103 60 K HA -0.168 4.143 4.320 -0.016 0.000 0.207 60 K C 1.731 178.326 176.600 -0.009 0.000 1.048 60 K CA 1.454 57.734 56.287 -0.012 0.000 0.930 60 K CB -0.004 32.489 32.500 -0.011 0.000 0.716 60 K HN 0.119 nan 8.250 nan 0.000 0.444 61 K N -0.532 119.862 120.400 -0.009 0.000 2.486 61 K HA 0.007 4.318 4.320 -0.016 0.000 0.194 61 K C 0.837 177.433 176.600 -0.008 0.000 1.033 61 K CA 0.594 56.877 56.287 -0.007 0.000 1.004 61 K CB 0.325 32.821 32.500 -0.007 0.000 0.798 61 K HN 0.371 nan 8.250 nan 0.000 0.495 62 G N 1.925 110.719 108.800 -0.010 0.000 2.137 62 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.237 62 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.237 62 G C -0.437 174.456 174.900 -0.011 0.000 1.002 62 G CA -0.216 44.878 45.100 -0.009 0.000 0.702 62 G HN 0.212 nan 8.290 nan 0.000 0.515 63 E N 0.641 120.833 120.200 -0.014 0.000 2.338 63 E HA 0.281 4.621 4.350 -0.016 0.000 0.272 63 E C -0.386 176.203 176.600 -0.017 0.000 1.029 63 E CA -0.421 55.969 56.400 -0.016 0.000 0.872 63 E CB 1.229 30.917 29.700 -0.021 0.000 1.015 63 E HN 0.269 nan 8.360 nan 0.000 0.417 64 D N 3.184 123.575 120.400 -0.016 0.000 2.339 64 D HA 0.082 4.713 4.640 -0.016 0.000 0.241 64 D C 0.595 176.882 176.300 -0.021 0.000 1.183 64 D CA -0.202 53.788 54.000 -0.016 0.000 0.859 64 D CB 0.535 41.329 40.800 -0.011 0.000 1.067 64 D HN 0.332 nan 8.370 nan 0.000 0.484 65 L N 3.091 124.299 121.223 -0.025 0.000 2.591 65 L HA 0.149 4.480 4.340 -0.016 0.000 0.228 65 L C 1.138 177.989 176.870 -0.032 0.000 1.133 65 L CA 0.025 54.845 54.840 -0.034 0.000 0.880 65 L CB -0.018 42.017 42.059 -0.040 0.000 1.033 65 L HN 0.127 nan 8.230 nan 0.000 0.450 66 R N 0.549 121.036 120.500 -0.022 0.000 2.458 66 R HA 0.185 4.515 4.340 -0.016 0.000 0.303 66 R C 1.178 177.467 176.300 -0.018 0.000 1.013 66 R CA 0.780 56.869 56.100 -0.018 0.000 1.026 66 R CB 0.150 30.443 30.300 -0.011 0.000 0.948 66 R HN 0.290 nan 8.270 nan 0.000 0.417 67 G N 1.362 110.149 108.800 -0.021 0.000 2.176 67 G HA2 -0.319 3.632 3.960 -0.016 0.000 0.253 67 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.253 67 G C 0.291 175.177 174.900 -0.024 0.000 0.979 67 G CA 0.045 45.134 45.100 -0.018 0.000 0.641 67 G HN 0.840 nan 8.290 nan 0.000 0.530 68 A N -0.597 122.200 122.820 -0.038 0.000 2.280 68 A HA 0.797 5.108 4.320 -0.016 0.000 0.268 68 A C 0.542 178.085 177.584 -0.069 0.000 1.111 68 A CA 0.998 53.005 52.037 -0.051 0.000 0.814 68 A CB 0.641 19.605 19.000 -0.061 0.000 1.093 68 A HN 0.757 nan 8.150 nan 0.000 0.498 69 T N 0.577 115.081 114.554 -0.082 0.000 2.829 69 T HA 0.494 4.835 4.350 -0.016 0.000 0.280 69 T C -0.861 173.752 174.700 -0.146 0.000 0.999 69 T CA -0.201 61.837 62.100 -0.104 0.000 0.983 69 T CB 1.068 69.910 68.868 -0.043 0.000 0.968 69 T HN 0.564 nan 8.240 nan 0.000 0.446 70 L N 4.200 125.319 121.223 -0.174 0.000 2.295 70 L HA 0.723 5.054 4.340 -0.016 0.000 0.285 70 L C -1.416 175.348 176.870 -0.178 0.000 1.035 70 L CA -0.444 54.294 54.840 -0.170 0.000 0.806 70 L CB 0.692 42.644 42.059 -0.177 0.000 1.214 70 L HN 0.552 nan 8.230 nan 0.000 0.426 71 I N 5.867 126.352 120.570 -0.141 0.000 2.382 71 I HA 0.571 4.731 4.170 -0.016 0.000 0.286 71 I C -0.747 175.329 176.117 -0.068 0.000 1.002 71 I CA -0.407 60.828 61.300 -0.108 0.000 1.135 71 I CB 1.844 39.821 38.000 -0.039 0.000 1.288 71 I HN 0.390 nan 8.210 nan 0.000 0.448 72 V N 5.530 125.405 119.914 -0.064 0.000 2.760 72 V HA 0.344 4.454 4.120 -0.016 0.000 0.309 72 V C 0.965 177.041 176.094 -0.029 0.000 1.077 72 V CA -0.001 62.273 62.300 -0.042 0.000 0.910 72 V CB 2.349 34.145 31.823 -0.045 0.000 1.008 72 V HN 0.929 nan 8.190 nan 0.000 0.424 73 T N 4.294 118.835 114.554 -0.022 0.000 2.777 73 T HA -0.000 4.340 4.350 -0.016 0.000 0.266 73 T C 0.508 175.201 174.700 -0.011 0.000 1.040 73 T CA 1.299 63.390 62.100 -0.015 0.000 1.141 73 T CB -0.110 68.748 68.868 -0.016 0.000 0.868 73 T HN 0.491 nan 8.240 nan 0.000 0.444 74 L N 1.264 122.473 121.223 -0.025 0.000 2.346 74 L HA 0.469 4.799 4.340 -0.016 0.000 0.274 74 L C -0.199 176.672 176.870 0.003 0.000 1.007 74 L CA -1.128 53.704 54.840 -0.012 0.000 0.818 74 L CB 1.775 43.798 42.059 -0.059 0.000 1.284 74 L HN 0.255 nan 8.230 nan 0.000 0.424 75 E N 5.092 125.314 120.200 0.038 0.000 2.694 75 E HA 0.008 4.348 4.350 -0.016 0.000 0.250 75 E C -2.111 174.520 176.600 0.052 0.000 0.963 75 E CA -1.087 55.354 56.400 0.068 0.000 0.949 75 E CB 0.455 30.200 29.700 0.075 0.000 0.911 75 E HN 0.387 nan 8.360 nan 0.000 0.500 76 P HA -0.082 nan 4.420 nan 0.000 0.265 76 P C -0.440 176.857 177.300 -0.006 0.000 1.187 76 P CA -0.275 62.864 63.100 0.065 0.000 0.766 76 P CB 0.227 32.056 31.700 0.215 0.000 0.820 77 C N 0.871 120.154 119.300 -0.029 0.000 2.652 77 C HA 0.381 4.831 4.460 -0.016 0.000 0.412 77 C C 0.969 175.885 174.990 -0.123 0.000 1.294 77 C CA -0.139 58.857 59.018 -0.037 0.000 2.127 77 C CB -0.388 27.291 27.740 -0.103 0.000 2.691 77 C HN 0.531 nan 8.230 nan 0.000 0.615 78 D N 0.395 120.756 120.400 -0.065 0.000 2.696 78 D HA 0.191 4.822 4.640 -0.016 0.000 0.269 78 D C 0.143 176.441 176.300 -0.003 0.000 1.319 78 D CA -0.174 53.766 54.000 -0.101 0.000 0.826 78 D CB -0.194 40.545 40.800 -0.102 0.000 1.086 78 D HN 0.894 nan 8.370 nan 0.000 0.481 79 H N -1.598 117.454 119.070 -0.031 0.000 2.495 79 H HA 0.365 4.912 4.556 -0.016 0.000 0.348 79 H C -0.664 174.652 175.328 -0.019 0.000 1.113 79 H CA -0.723 55.331 56.048 0.010 0.000 1.195 79 H CB 0.257 30.039 29.762 0.033 0.000 1.521 79 H HN -0.042 nan 8.280 nan 0.000 0.509 80 H N 2.109 121.183 119.070 0.007 0.000 3.184 80 H HA 0.125 4.672 4.556 -0.015 0.000 0.274 80 H C 1.020 176.383 175.328 0.059 0.000 0.962 80 H CA 1.558 57.590 56.048 -0.026 0.000 1.441 80 H CB 0.511 30.271 29.762 -0.003 0.000 1.518 80 H HN 0.893 nan 8.280 nan 0.000 0.539 81 G N 2.349 111.165 108.800 0.027 0.000 3.086 81 G HA2 0.211 4.161 3.960 -0.016 0.000 0.159 81 G HA3 0.211 4.161 3.960 -0.016 0.000 0.159 81 G C 1.526 176.450 174.900 0.040 0.000 1.654 81 G CA 0.131 45.275 45.100 0.074 0.000 1.078 81 G HN 0.612 nan 8.290 nan 0.000 0.558 82 K N -0.643 119.748 120.400 -0.015 0.000 2.063 82 K HA 0.069 4.380 4.320 -0.016 0.000 0.208 82 K C 1.717 178.300 176.600 -0.028 0.000 1.048 82 K CA 2.185 58.463 56.287 -0.016 0.000 0.928 82 K CB -1.436 31.042 32.500 -0.036 0.000 0.713 82 K HN 0.951 nan 8.250 nan 0.000 0.442 83 T N -2.216 112.275 114.554 -0.104 0.000 2.936 83 T HA 0.559 4.899 4.350 -0.016 0.000 0.282 83 T C -2.842 171.714 174.700 -0.239 0.000 1.003 83 T CA -2.352 59.664 62.100 -0.140 0.000 1.005 83 T CB 1.841 70.591 68.868 -0.197 0.000 1.097 83 T HN 0.074 nan 8.240 nan 0.000 0.532 84 P HA 0.210 nan 4.420 nan 0.000 0.269 84 P C -2.352 174.621 177.300 -0.544 0.000 1.217 84 P CA -1.014 61.676 63.100 -0.684 0.000 0.783 84 P CB -0.607 30.869 31.700 -0.373 0.000 0.898 85 P HA 0.013 nan 4.420 nan 0.000 0.272 85 P C 0.361 177.498 177.300 -0.272 0.000 1.240 85 P CA -0.014 62.843 63.100 -0.405 0.000 0.791 85 P CB 0.415 31.916 31.700 -0.332 0.000 0.978 86 C N 0.177 119.357 119.300 -0.200 0.000 2.435 86 C HA -0.120 4.331 4.460 -0.016 0.000 0.279 86 C C 2.812 177.783 174.990 -0.032 0.000 1.321 86 C CA 1.857 60.821 59.018 -0.090 0.000 1.752 86 C CB -1.934 25.797 27.740 -0.015 0.000 1.959 86 C HN 0.717 nan 8.230 nan 0.000 0.500 87 T N 0.168 114.656 114.554 -0.110 0.000 2.635 87 T HA -0.231 4.110 4.350 -0.016 0.000 0.267 87 T C 1.159 175.815 174.700 -0.073 0.000 1.040 87 T CA 2.201 64.200 62.100 -0.169 0.000 1.156 87 T CB -0.545 68.048 68.868 -0.458 0.000 0.863 87 T HN 0.411 nan 8.240 nan 0.000 0.430 88 D N 1.372 121.684 120.400 -0.146 0.000 2.117 88 D HA -0.022 4.609 4.640 -0.016 0.000 0.197 88 D C 2.072 178.323 176.300 -0.082 0.000 0.987 88 D CA 0.713 54.634 54.000 -0.132 0.000 0.829 88 D CB -0.664 40.048 40.800 -0.146 0.000 0.961 88 D HN 0.281 nan 8.370 nan 0.000 0.460 89 L N 0.853 122.029 121.223 -0.079 0.000 2.012 89 L HA -0.139 4.191 4.340 -0.016 0.000 0.210 89 L C 2.123 178.978 176.870 -0.025 0.000 1.073 89 L CA 1.446 56.251 54.840 -0.058 0.000 0.748 89 L CB -0.579 41.438 42.059 -0.071 0.000 0.891 89 L HN 0.001 nan 8.230 nan 0.000 0.431 90 I N -0.944 119.639 120.570 0.023 0.000 2.179 90 I HA -0.325 3.836 4.170 -0.016 0.000 0.242 90 I C 2.421 178.549 176.117 0.018 0.000 1.088 90 I CA 1.586 62.904 61.300 0.030 0.000 1.357 90 I CB -0.299 37.758 38.000 0.094 0.000 1.051 90 I HN 0.226 nan 8.210 nan 0.000 0.409 91 I N 0.628 121.236 120.570 0.062 0.000 2.163 91 I HA -0.318 3.843 4.170 -0.016 0.000 0.243 91 I C 2.336 178.443 176.117 -0.017 0.000 1.085 91 I CA 1.723 63.030 61.300 0.011 0.000 1.347 91 I CB -0.384 37.563 38.000 -0.088 0.000 1.044 91 I HN 0.247 nan 8.210 nan 0.000 0.408 92 E N 0.195 120.376 120.200 -0.030 0.000 2.274 92 E HA -0.149 4.191 4.350 -0.016 0.000 0.194 92 E C 2.159 178.746 176.600 -0.022 0.000 0.996 92 E CA 1.229 57.614 56.400 -0.026 0.000 0.840 92 E CB -0.035 29.645 29.700 -0.032 0.000 0.772 92 E HN 0.534 nan 8.360 nan 0.000 0.491 93 S N -0.699 114.986 115.700 -0.026 0.000 2.481 93 S HA 0.027 4.487 4.470 -0.016 0.000 0.231 93 S C 1.765 176.349 174.600 -0.027 0.000 0.996 93 S CA 0.633 58.815 58.200 -0.029 0.000 0.942 93 S CB 0.156 63.333 63.200 -0.038 0.000 0.768 93 S HN 0.365 nan 8.310 nan 0.000 0.520 94 G N 0.823 109.608 108.800 -0.024 0.000 2.175 94 G HA2 -0.221 3.729 3.960 -0.016 0.000 0.244 94 G HA3 -0.221 3.729 3.960 -0.016 0.000 0.244 94 G C 0.068 174.947 174.900 -0.034 0.000 0.982 94 G CA -0.038 45.050 45.100 -0.020 0.000 0.641 94 G HN 0.581 nan 8.290 nan 0.000 0.527 95 I N 1.313 121.851 120.570 -0.055 0.000 2.821 95 I HA 0.042 4.203 4.170 -0.016 0.000 0.294 95 I C 1.766 177.828 176.117 -0.092 0.000 1.210 95 I CA 1.484 62.733 61.300 -0.085 0.000 1.430 95 I CB 0.800 38.726 38.000 -0.123 0.000 1.356 95 I HN 0.465 nan 8.210 nan 0.000 0.563 96 K N 3.066 123.416 120.400 -0.083 0.000 2.354 96 K HA 0.213 4.523 4.320 -0.016 0.000 0.194 96 K C -0.079 176.463 176.600 -0.096 0.000 1.038 96 K CA 0.158 56.404 56.287 -0.069 0.000 1.052 96 K CB 0.505 32.984 32.500 -0.036 0.000 0.861 96 K HN 0.506 nan 8.250 nan 0.000 0.535 97 T N 1.179 115.651 114.554 -0.137 0.000 2.991 97 T HA 0.355 4.695 4.350 -0.016 0.000 0.303 97 T C -1.538 173.015 174.700 -0.246 0.000 1.015 97 T CA -0.669 61.335 62.100 -0.160 0.000 1.007 97 T CB 2.205 71.014 68.868 -0.097 0.000 1.034 97 T HN -0.086 nan 8.240 nan 0.000 0.446 98 V N 3.717 123.445 119.914 -0.310 0.000 2.407 98 V HA 0.517 4.628 4.120 -0.016 0.000 0.291 98 V C -0.386 175.541 176.094 -0.278 0.000 1.018 98 V CA -0.740 61.343 62.300 -0.362 0.000 0.842 98 V CB 1.803 33.249 31.823 -0.627 0.000 0.996 98 V HN 0.744 nan 8.190 nan 0.000 0.426 99 V N 6.812 126.557 119.914 -0.281 0.000 2.370 99 V HA 0.579 4.690 4.120 -0.016 0.000 0.283 99 V C -0.135 175.863 176.094 -0.160 0.000 1.023 99 V CA -0.476 61.653 62.300 -0.285 0.000 0.857 99 V CB 1.459 32.984 31.823 -0.498 0.000 0.985 99 V HN 0.820 nan 8.190 nan 0.000 0.443 100 I N 1.191 121.704 120.570 -0.095 0.000 2.603 100 I HA 0.861 5.022 4.170 -0.016 0.000 0.300 100 I C 1.007 177.114 176.117 -0.016 0.000 1.017 100 I CA -0.411 60.867 61.300 -0.037 0.000 1.098 100 I CB 2.278 40.283 38.000 0.007 0.000 1.279 100 I HN 0.511 nan 8.210 nan 0.000 0.437 101 G N 2.817 111.616 108.800 -0.003 0.000 2.404 101 G HA2 0.148 4.098 3.960 -0.016 0.000 0.213 101 G HA3 0.148 4.098 3.960 -0.016 0.000 0.213 101 G C 0.483 175.401 174.900 0.030 0.000 1.189 101 G CA 0.966 46.073 45.100 0.012 0.000 0.796 101 G HN 0.702 nan 8.290 nan 0.000 0.532 102 T N -0.605 113.971 114.554 0.036 0.000 2.889 102 T HA 0.501 4.841 4.350 -0.016 0.000 0.315 102 T C -0.865 173.872 174.700 0.062 0.000 1.291 102 T CA -0.771 61.360 62.100 0.052 0.000 1.028 102 T CB 1.391 70.295 68.868 0.060 0.000 1.235 102 T HN 0.154 nan 8.240 nan 0.000 0.491 103 R N 1.881 122.421 120.500 0.067 0.000 2.679 103 R HA 0.252 4.583 4.340 -0.016 0.000 0.269 103 R C -0.324 176.035 176.300 0.099 0.000 1.076 103 R CA -0.656 55.488 56.100 0.075 0.000 1.160 103 R CB 0.399 30.738 30.300 0.065 0.000 1.054 103 R HN 0.555 nan 8.270 nan 0.000 0.507 104 D N 2.663 123.130 120.400 0.111 0.000 2.325 104 D HA 0.073 4.703 4.640 -0.016 0.000 0.251 104 D C -1.406 174.979 176.300 0.141 0.000 1.196 104 D CA -1.979 52.125 54.000 0.172 0.000 0.866 104 D CB 1.266 42.166 40.800 0.166 0.000 1.101 104 D HN 0.253 nan 8.370 nan 0.000 0.476 105 P HA -0.062 nan 4.420 nan 0.000 0.233 105 P C 0.211 177.524 177.300 0.022 0.000 1.167 105 P CA -0.026 63.097 63.100 0.038 0.000 0.770 105 P CB 0.245 31.930 31.700 -0.026 0.000 0.837 106 N N 1.561 120.310 118.700 0.081 0.000 2.420 106 N HA 0.067 4.798 4.740 -0.016 0.000 0.262 106 N C -1.609 173.951 175.510 0.083 0.000 1.144 106 N CA -2.000 51.106 53.050 0.093 0.000 0.952 106 N CB 0.795 39.424 38.487 0.236 0.000 1.081 106 N HN -0.129 nan 8.380 nan 0.000 0.480 107 P HA -0.120 nan 4.420 nan 0.000 0.216 107 P C 1.258 178.580 177.300 0.036 0.000 1.150 107 P CA 1.082 64.206 63.100 0.039 0.000 0.837 107 P CB 0.107 31.824 31.700 0.027 0.000 0.786 108 V N 0.069 119.996 119.914 0.022 0.000 3.078 108 V HA -0.208 3.903 4.120 -0.016 0.000 0.265 108 V C 2.387 178.463 176.094 -0.030 0.000 1.122 108 V CA 2.480 64.761 62.300 -0.031 0.000 1.141 108 V CB -1.556 30.211 31.823 -0.093 0.000 0.735 108 V HN 0.253 nan 8.190 nan 0.000 0.498 109 S N -0.464 115.276 115.700 0.067 0.000 2.461 109 S HA 0.388 4.848 4.470 -0.016 0.000 0.228 109 S C 1.360 176.054 174.600 0.157 0.000 1.005 109 S CA 1.197 59.513 58.200 0.192 0.000 0.942 109 S CB -0.374 62.929 63.200 0.172 0.000 0.776 109 S HN 2.311 nan 8.310 nan 0.000 0.514 110 G N 1.749 110.601 108.800 0.087 0.000 2.693 110 G HA2 -0.206 3.744 3.960 -0.016 0.000 0.226 110 G HA3 -0.206 3.744 3.960 -0.016 0.000 0.226 110 G C -0.697 174.217 174.900 0.023 0.000 1.354 110 G CA -0.230 44.901 45.100 0.052 0.000 0.873 110 G HN 0.424 nan 8.290 nan 0.000 0.562 111 N N 1.719 120.416 118.700 -0.006 0.000 3.228 111 N HA 0.346 5.077 4.740 -0.016 0.000 0.289 111 N C 1.537 176.998 175.510 -0.083 0.000 1.419 111 N CA 0.740 53.778 53.050 -0.021 0.000 1.088 111 N CB 0.590 39.073 38.487 -0.008 0.000 1.357 111 N HN 0.926 nan 8.380 nan 0.000 0.504 112 G N 0.126 108.856 108.800 -0.116 0.000 2.446 112 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.217 112 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.217 112 G C 1.516 176.248 174.900 -0.280 0.000 1.168 112 G CA 0.535 45.454 45.100 -0.302 0.000 0.771 112 G HN 0.296 nan 8.290 nan 0.000 0.551 113 V N 1.004 120.911 119.914 -0.012 0.000 2.282 113 V HA -0.218 3.892 4.120 -0.016 0.000 0.249 113 V C 2.861 179.012 176.094 0.095 0.000 1.057 113 V CA 2.541 64.920 62.300 0.131 0.000 1.032 113 V CB -0.532 31.354 31.823 0.104 0.000 0.645 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 E N -0.116 120.101 120.200 0.028 0.000 2.072 114 E HA -0.186 4.155 4.350 -0.016 0.000 0.191 114 E C 2.191 178.814 176.600 0.039 0.000 0.985 114 E CA 1.117 57.537 56.400 0.034 0.000 0.801 114 E CB -0.329 29.381 29.700 0.017 0.000 0.750 114 E HN 0.522 nan 8.360 nan 0.000 0.452 115 K N -0.307 120.073 120.400 -0.033 0.000 2.057 115 K HA -0.139 4.171 4.320 -0.016 0.000 0.207 115 K C 1.678 178.368 176.600 0.149 0.000 1.049 115 K CA 1.124 57.413 56.287 0.003 0.000 0.931 115 K CB -0.149 32.237 32.500 -0.189 0.000 0.714 115 K HN 0.038 nan 8.250 nan 0.000 0.440 116 F N 1.186 121.190 119.950 0.089 0.000 2.102 116 F HA -0.101 4.417 4.527 -0.015 0.000 0.298 116 F C 2.360 178.217 175.800 0.095 0.000 1.105 116 F CA 1.254 59.299 58.000 0.075 0.000 1.239 116 F CB -0.435 38.578 39.000 0.021 0.000 0.991 116 F HN -0.020 nan 8.300 nan 0.000 0.474 117 R N -0.066 120.589 120.500 0.259 0.000 2.148 117 R HA -0.099 4.231 4.340 -0.016 0.000 0.227 117 R C 1.527 177.886 176.300 0.098 0.000 1.103 117 R CA 0.964 57.152 56.100 0.146 0.000 0.983 117 R CB -0.407 29.953 30.300 0.101 0.000 0.874 117 R HN 0.236 nan 8.270 nan 0.000 0.451 118 N N 0.179 118.934 118.700 0.093 0.000 2.550 118 N HA -0.074 4.657 4.740 -0.016 0.000 0.186 118 N C 0.038 175.439 175.510 -0.182 0.000 1.110 118 N CA 0.998 54.028 53.050 -0.034 0.000 0.912 118 N CB 0.139 38.587 38.487 -0.065 0.000 0.968 118 N HN 0.345 nan 8.380 nan 0.000 0.448 119 H N -1.558 117.552 119.070 0.066 0.000 2.505 119 H HA 0.367 4.914 4.556 -0.016 0.000 0.260 119 H C 1.073 176.436 175.328 0.057 0.000 1.168 119 H CA 0.159 56.244 56.048 0.062 0.000 0.945 119 H CB 0.262 30.072 29.762 0.081 0.000 1.800 119 H HN 0.102 nan 8.280 nan 0.000 0.586 120 G N 0.633 109.497 108.800 0.108 0.000 2.168 120 G HA2 -0.310 3.640 3.960 -0.016 0.000 0.263 120 G HA3 -0.310 3.640 3.960 -0.016 0.000 0.263 120 G C 0.228 175.164 174.900 0.060 0.000 0.977 120 G CA 0.195 45.335 45.100 0.066 0.000 0.659 120 G HN 0.413 nan 8.290 nan 0.000 0.533 121 I N 0.701 121.321 120.570 0.084 0.000 2.472 121 I HA 0.266 4.427 4.170 -0.016 0.000 0.290 121 I C 0.826 176.948 176.117 0.009 0.000 1.016 121 I CA -0.529 60.786 61.300 0.025 0.000 1.348 121 I CB 1.370 39.368 38.000 -0.003 0.000 1.417 121 I HN 0.194 nan 8.210 nan 0.000 0.521 122 E N 5.604 125.784 120.200 -0.032 0.000 2.180 122 E HA 0.248 4.588 4.350 -0.016 0.000 0.283 122 E C -1.395 175.164 176.600 -0.067 0.000 1.061 122 E CA -0.403 55.977 56.400 -0.033 0.000 0.861 122 E CB 0.830 30.508 29.700 -0.037 0.000 1.056 122 E HN 0.316 nan 8.360 nan 0.000 0.407 123 V N 7.124 127.022 119.914 -0.027 0.000 2.370 123 V HA 0.335 4.446 4.120 -0.016 0.000 0.283 123 V C 0.122 176.199 176.094 -0.028 0.000 1.023 123 V CA -0.601 61.677 62.300 -0.037 0.000 0.857 123 V CB 1.190 33.045 31.823 0.053 0.000 0.985 123 V HN 0.635 nan 8.190 nan 0.000 0.443 124 I N 4.699 125.224 120.570 -0.075 0.000 2.339 124 I HA 0.457 4.617 4.170 -0.016 0.000 0.290 124 I C 0.104 176.201 176.117 -0.033 0.000 0.994 124 I CA -0.290 60.981 61.300 -0.049 0.000 1.191 124 I CB 1.477 39.409 38.000 -0.113 0.000 1.343 124 I HN 0.632 nan 8.210 nan 0.000 0.458 125 E N 3.861 124.072 120.200 0.020 0.000 2.207 125 E HA 0.569 4.909 4.350 -0.016 0.000 0.270 125 E C 0.457 177.089 176.600 0.054 0.000 0.927 125 E CA -0.546 55.873 56.400 0.031 0.000 0.799 125 E CB 1.890 31.616 29.700 0.043 0.000 1.172 125 E HN 0.851 nan 8.360 nan 0.000 0.404 126 G N 1.073 109.902 108.800 0.049 0.000 2.131 126 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.223 126 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.223 126 G C 0.087 175.035 174.900 0.079 0.000 0.990 126 G CA -0.177 44.961 45.100 0.064 0.000 0.671 126 G HN 0.364 nan 8.290 nan 0.000 0.521 127 V N 2.390 122.336 119.914 0.053 0.000 2.479 127 V HA 0.347 4.458 4.120 -0.016 0.000 0.281 127 V C 1.837 177.946 176.094 0.025 0.000 1.031 127 V CA 0.569 62.889 62.300 0.033 0.000 1.038 127 V CB 0.931 32.728 31.823 -0.043 0.000 0.981 127 V HN 0.711 nan 8.190 nan 0.000 0.478 128 L N 2.948 124.195 121.223 0.041 0.000 3.737 128 L HA -0.275 4.056 4.340 -0.016 0.000 0.418 128 L C 1.801 178.692 176.870 0.036 0.000 1.216 128 L CA 0.936 55.797 54.840 0.035 0.000 0.915 128 L CB -1.209 40.858 42.059 0.013 0.000 1.834 128 L HN 0.843 nan 8.230 nan 0.000 0.943 129 E N 0.509 120.737 120.200 0.047 0.000 2.085 129 E HA -0.223 4.117 4.350 -0.016 0.000 0.194 129 E C 1.813 178.438 176.600 0.042 0.000 0.994 129 E CA 1.973 58.400 56.400 0.044 0.000 0.801 129 E CB 0.173 29.905 29.700 0.052 0.000 0.743 129 E HN 0.567 nan 8.360 nan 0.000 0.453 130 E N -0.240 119.987 120.200 0.044 0.000 2.077 130 E HA -0.177 4.164 4.350 -0.016 0.000 0.193 130 E C 2.174 178.794 176.600 0.034 0.000 0.989 130 E CA 1.254 57.680 56.400 0.042 0.000 0.800 130 E CB -0.455 29.271 29.700 0.044 0.000 0.746 130 E HN 0.453 nan 8.360 nan 0.000 0.452 131 E N -0.364 119.852 120.200 0.028 0.000 2.110 131 E HA -0.125 4.216 4.350 -0.016 0.000 0.193 131 E C 2.316 178.919 176.600 0.005 0.000 0.988 131 E CA 1.026 57.436 56.400 0.016 0.000 0.804 131 E CB -0.652 29.056 29.700 0.012 0.000 0.745 131 E HN 0.427 nan 8.360 nan 0.000 0.458 132 V N 0.996 120.916 119.914 0.010 0.000 2.427 132 V HA -0.208 3.903 4.120 -0.016 0.000 0.248 132 V C 2.254 178.354 176.094 0.011 0.000 1.051 132 V CA 1.802 64.105 62.300 0.005 0.000 1.048 132 V CB -0.462 31.370 31.823 0.014 0.000 0.666 132 V HN 0.323 nan 8.190 nan 0.000 0.456 133 K N 0.149 120.565 120.400 0.027 0.000 2.097 133 K HA -0.214 4.097 4.320 -0.016 0.000 0.206 133 K C 2.229 178.835 176.600 0.009 0.000 1.049 133 K CA 1.455 57.764 56.287 0.037 0.000 0.933 133 K CB -0.178 32.352 32.500 0.051 0.000 0.717 133 K HN 0.335 nan 8.250 nan 0.000 0.442 134 K N 1.100 121.498 120.400 -0.003 0.000 2.026 134 K HA -0.166 4.144 4.320 -0.016 0.000 0.208 134 K C 2.110 178.639 176.600 -0.120 0.000 1.048 134 K CA 1.029 57.294 56.287 -0.036 0.000 0.929 134 K CB -0.163 32.334 32.500 -0.006 0.000 0.713 134 K HN 0.002 nan 8.250 nan 0.000 0.439 135 L N 0.941 122.105 121.223 -0.098 0.000 2.021 135 L HA -0.222 4.108 4.340 -0.016 0.000 0.215 135 L C 1.456 178.206 176.870 -0.199 0.000 1.074 135 L CA 1.878 56.633 54.840 -0.142 0.000 0.760 135 L CB -0.487 41.524 42.059 -0.080 0.000 0.889 135 L HN 0.283 nan 8.230 nan 0.000 0.433 136 C N 0.677 119.915 119.300 -0.104 0.000 2.525 136 C HA 0.138 4.589 4.460 -0.016 0.000 0.313 136 C C 2.175 177.171 174.990 0.010 0.000 1.311 136 C CA 0.026 59.032 59.018 -0.020 0.000 1.725 136 C CB -1.792 26.021 27.740 0.121 0.000 1.926 136 C HN 0.690 nan 8.230 nan 0.000 0.595 137 E N 0.640 120.747 120.200 -0.156 0.000 2.204 137 E HA -0.172 4.169 4.350 -0.016 0.000 0.195 137 E C 1.268 177.894 176.600 0.043 0.000 0.990 137 E CA 1.309 57.658 56.400 -0.083 0.000 0.821 137 E CB -0.342 29.252 29.700 -0.177 0.000 0.750 137 E HN 0.463 nan 8.360 nan 0.000 0.477 138 F N 1.082 120.918 119.950 -0.189 0.000 2.075 138 F HA -0.081 4.437 4.527 -0.015 0.000 0.297 138 F C 2.272 178.181 175.800 0.182 0.000 1.113 138 F CA 0.661 58.634 58.000 -0.045 0.000 1.218 138 F CB -1.380 37.565 39.000 -0.090 0.000 0.984 138 F HN 0.077 nan 8.300 nan 0.000 0.472 139 F N 0.810 120.900 119.950 0.233 0.000 2.134 139 F HA -0.153 4.364 4.527 -0.016 0.000 0.299 139 F C 2.227 178.171 175.800 0.240 0.000 1.097 139 F CA 1.273 59.401 58.000 0.214 0.000 1.264 139 F CB -0.706 38.368 39.000 0.123 0.000 1.001 139 F HN -0.093 nan 8.300 nan 0.000 0.479 140 I N -0.265 120.364 120.570 0.097 0.000 2.226 140 I HA -0.322 3.838 4.170 -0.016 0.000 0.245 140 I C 2.237 178.371 176.117 0.028 0.000 1.100 140 I CA 1.763 63.042 61.300 -0.035 0.000 1.374 140 I CB -0.897 37.147 38.000 0.073 0.000 1.057 140 I HN 0.164 nan 8.210 nan 0.000 0.413 141 T N -0.173 114.490 114.554 0.182 0.000 2.708 141 T HA -0.245 4.095 4.350 -0.016 0.000 0.266 141 T C 1.801 176.613 174.700 0.186 0.000 1.037 141 T CA 1.462 63.698 62.100 0.226 0.000 1.146 141 T CB -0.490 68.623 68.868 0.408 0.000 0.865 141 T HN 0.306 nan 8.240 nan 0.000 0.435 142 Y N 1.553 121.931 120.300 0.130 0.000 2.128 142 Y HA -0.192 4.349 4.550 -0.016 0.000 0.284 142 Y C 2.334 178.294 175.900 0.100 0.000 1.154 142 Y CA 1.080 59.285 58.100 0.175 0.000 1.149 142 Y CB -0.525 38.068 38.460 0.222 0.000 0.976 142 Y HN -0.025 nan 8.280 nan 0.000 0.505 143 V N -0.651 119.276 119.914 0.022 0.000 2.407 143 V HA -0.234 3.877 4.120 -0.016 0.000 0.245 143 V C 2.411 178.446 176.094 -0.100 0.000 1.041 143 V CA 2.318 64.559 62.300 -0.098 0.000 1.040 143 V CB -0.942 30.662 31.823 -0.364 0.000 0.671 143 V HN 0.670 nan 8.190 nan 0.000 0.455 144 T N -2.640 111.862 114.554 -0.088 0.000 3.035 144 T HA 0.003 4.344 4.350 -0.016 0.000 0.259 144 T C 1.514 176.173 174.700 -0.068 0.000 1.078 144 T CA 0.660 62.722 62.100 -0.064 0.000 1.132 144 T CB -0.032 68.815 68.868 -0.034 0.000 0.900 144 T HN 0.431 nan 8.240 nan 0.000 0.480 145 K N 0.634 120.988 120.400 -0.077 0.000 2.374 145 K HA 0.279 4.589 4.320 -0.016 0.000 0.202 145 K C -0.154 176.311 176.600 -0.224 0.000 1.040 145 K CA -0.306 55.921 56.287 -0.100 0.000 1.085 145 K CB 0.463 32.945 32.500 -0.029 0.000 0.873 145 K HN 0.177 nan 8.250 nan 0.000 0.539 146 K N 1.604 121.788 120.400 -0.359 0.000 3.148 146 K HA -0.246 4.065 4.320 -0.016 0.000 0.267 146 K C -0.655 175.396 176.600 -0.914 0.000 0.996 146 K CA 0.847 56.599 56.287 -0.892 0.000 0.737 146 K CB -1.511 30.494 32.500 -0.826 0.000 1.308 146 K HN 0.458 nan 8.250 nan 0.000 0.470 147 R N -2.408 117.878 120.500 -0.356 0.000 2.716 147 R HA 0.505 4.836 4.340 -0.016 0.000 0.271 147 R C -3.355 173.069 176.300 0.208 0.000 1.028 147 R CA -2.119 53.951 56.100 -0.050 0.000 0.883 147 R CB 1.131 31.410 30.300 -0.034 0.000 1.250 147 R HN -0.267 nan 8.270 nan 0.000 0.465 148 P HA 0.063 nan 4.420 nan 0.000 0.272 148 P C -0.903 176.567 177.300 0.283 0.000 1.223 148 P CA -0.285 63.007 63.100 0.319 0.000 0.784 148 P CB 0.311 32.154 31.700 0.239 0.000 0.923 149 F N 2.796 122.835 119.950 0.147 0.000 2.529 149 F HA 0.196 4.714 4.527 -0.016 0.000 0.365 149 F C -0.397 175.502 175.800 0.164 0.000 1.102 149 F CA 0.266 58.368 58.000 0.170 0.000 1.271 149 F CB 0.453 39.590 39.000 0.230 0.000 1.120 149 F HN -0.018 nan 8.300 nan 0.000 0.579 150 V N 6.471 126.249 119.914 -0.225 0.000 2.409 150 V HA 0.691 4.802 4.120 -0.016 0.000 0.291 150 V C -0.078 175.939 176.094 -0.127 0.000 1.020 150 V CA -0.618 61.656 62.300 -0.044 0.000 0.848 150 V CB 0.893 32.751 31.823 0.059 0.000 0.990 150 V HN 1.001 nan 8.190 nan 0.000 0.430 151 A N 5.361 128.255 122.820 0.123 0.000 2.337 151 A HA 0.904 5.215 4.320 -0.016 0.000 0.329 151 A C -0.990 176.635 177.584 0.067 0.000 1.146 151 A CA -0.593 51.520 52.037 0.128 0.000 0.800 151 A CB 1.359 20.557 19.000 0.329 0.000 1.220 151 A HN 0.875 nan 8.150 nan 0.000 0.472 152 L N 2.236 123.494 121.223 0.059 0.000 2.349 152 L HA 0.577 4.908 4.340 -0.016 0.000 0.278 152 L C -0.543 176.398 176.870 0.118 0.000 0.996 152 L CA -0.569 54.343 54.840 0.121 0.000 0.825 152 L CB 1.227 43.387 42.059 0.169 0.000 1.243 152 L HN 0.642 nan 8.230 nan 0.000 0.412 153 K N 5.297 125.792 120.400 0.158 0.000 2.376 153 K HA 0.369 4.680 4.320 -0.016 0.000 0.257 153 K C -1.799 174.833 176.600 0.053 0.000 0.939 153 K CA -0.386 55.970 56.287 0.115 0.000 0.809 153 K CB 1.470 34.042 32.500 0.120 0.000 1.121 153 K HN 0.600 nan 8.250 nan 0.000 0.425 154 Y N -0.083 120.109 120.300 -0.179 0.000 2.576 154 Y HA 0.790 5.331 4.550 -0.015 0.000 0.346 154 Y C -1.232 174.536 175.900 -0.219 0.000 1.018 154 Y CA -1.392 56.502 58.100 -0.343 0.000 1.050 154 Y CB 1.517 39.415 38.460 -0.936 0.000 1.280 154 Y HN 0.435 nan 8.280 nan 0.000 0.474 155 A N 2.002 124.801 122.820 -0.036 0.000 2.291 155 A HA 0.692 5.003 4.320 -0.016 0.000 0.311 155 A C -0.791 176.726 177.584 -0.111 0.000 1.224 155 A CA -0.425 51.540 52.037 -0.119 0.000 0.821 155 A CB 0.871 19.790 19.000 -0.134 0.000 1.172 155 A HN 0.846 nan 8.150 nan 0.000 0.494 156 S N 1.406 116.951 115.700 -0.258 0.000 2.570 156 S HA 0.763 5.223 4.470 -0.016 0.000 0.286 156 S C 0.367 174.825 174.600 -0.237 0.000 1.099 156 S CA 0.142 58.182 58.200 -0.265 0.000 0.913 156 S CB 1.240 64.218 63.200 -0.370 0.000 1.085 156 S HN 1.309 nan 8.310 nan 0.000 0.480 157 T N 1.959 116.372 114.554 -0.236 0.000 2.726 157 T HA 0.307 4.648 4.350 -0.016 0.000 0.294 157 T C 1.807 176.542 174.700 0.059 0.000 1.013 157 T CA -0.586 61.378 62.100 -0.227 0.000 0.996 157 T CB -0.044 68.493 68.868 -0.553 0.000 1.016 157 T HN 0.575 nan 8.240 nan 0.000 0.529 158 L N 0.646 121.914 121.223 0.076 0.000 2.129 158 L HA -0.080 4.250 4.340 -0.016 0.000 0.212 158 L C 1.931 178.872 176.870 0.119 0.000 1.087 158 L CA 1.657 56.584 54.840 0.146 0.000 0.757 158 L CB -0.679 41.439 42.059 0.098 0.000 0.896 158 L HN 0.807 nan 8.230 nan 0.000 0.434 159 D N -0.631 119.804 120.400 0.058 0.000 2.395 159 D HA 0.095 4.726 4.640 -0.016 0.000 0.226 159 D C 1.257 177.595 176.300 0.064 0.000 1.146 159 D CA 0.504 54.541 54.000 0.061 0.000 0.830 159 D CB 0.088 40.920 40.800 0.053 0.000 0.958 159 D HN 0.244 nan 8.370 nan 0.000 0.501 160 G N 0.664 109.515 108.800 0.085 0.000 2.147 160 G HA2 -0.256 3.695 3.960 -0.016 0.000 0.244 160 G HA3 -0.256 3.695 3.960 -0.016 0.000 0.244 160 G C -0.095 174.788 174.900 -0.029 0.000 1.005 160 G CA -0.186 44.942 45.100 0.048 0.000 0.713 160 G HN 0.315 nan 8.290 nan 0.000 0.515 161 K N 0.457 120.833 120.400 -0.039 0.000 2.185 161 K HA 0.546 4.857 4.320 -0.016 0.000 0.269 161 K C 1.504 178.095 176.600 -0.015 0.000 0.987 161 K CA -0.562 55.733 56.287 0.014 0.000 0.865 161 K CB 1.541 34.133 32.500 0.153 0.000 1.090 161 K HN 0.498 nan 8.250 nan 0.000 0.450 162 I N -1.671 118.915 120.570 0.026 0.000 3.860 162 I HA 0.305 4.466 4.170 -0.016 0.000 0.319 162 I C 0.344 176.541 176.117 0.133 0.000 1.279 162 I CA -0.150 61.178 61.300 0.046 0.000 1.220 162 I CB 0.548 38.568 38.000 0.033 0.000 1.027 162 I HN 0.325 nan 8.210 nan 0.000 0.428 163 A N 1.542 124.487 122.820 0.207 0.000 2.594 163 A HA 0.538 4.849 4.320 -0.016 0.000 0.295 163 A C -1.172 176.525 177.584 0.188 0.000 1.071 163 A CA -0.585 51.556 52.037 0.174 0.000 0.685 163 A CB 1.140 20.156 19.000 0.026 0.000 1.285 163 A HN 0.342 nan 8.150 nan 0.000 0.405 164 D N -0.263 120.029 120.400 -0.181 0.000 2.440 164 D HA 0.180 4.810 4.640 -0.016 0.000 0.269 164 D C 1.003 177.206 176.300 -0.163 0.000 1.249 164 D CA 0.533 54.284 54.000 -0.415 0.000 1.055 164 D CB -0.238 39.990 40.800 -0.954 0.000 1.104 164 D HN 0.817 nan 8.370 nan 0.000 0.561 165 H N -2.029 116.956 119.070 -0.142 0.000 2.518 165 H HA 0.093 4.639 4.556 -0.016 0.000 0.289 165 H C 1.263 176.552 175.328 -0.066 0.000 1.051 165 H CA 0.977 56.987 56.048 -0.063 0.000 1.280 165 H CB -0.087 29.649 29.762 -0.043 0.000 1.380 165 H HN 0.211 nan 8.280 nan 0.000 0.566 166 R N 0.283 120.413 120.500 -0.616 0.000 2.317 166 R HA 0.169 4.500 4.340 -0.016 0.000 0.208 166 R C 0.920 177.086 176.300 -0.224 0.000 0.914 166 R CA 0.430 56.289 56.100 -0.402 0.000 1.060 166 R CB 0.580 30.596 30.300 -0.473 0.000 1.015 166 R HN 0.633 nan 8.270 nan 0.000 0.498 167 G N 1.452 110.142 108.800 -0.184 0.000 2.143 167 G HA2 -0.227 3.724 3.960 -0.016 0.000 0.249 167 G HA3 -0.227 3.724 3.960 -0.016 0.000 0.249 167 G C -0.300 174.516 174.900 -0.140 0.000 0.981 167 G CA -0.053 44.975 45.100 -0.121 0.000 0.665 167 G HN 0.305 nan 8.290 nan 0.000 0.528 168 D N 0.064 120.343 120.400 -0.201 0.000 2.304 168 D HA 0.531 5.162 4.640 -0.016 0.000 0.250 168 D C 0.838 177.047 176.300 -0.152 0.000 1.107 168 D CA 0.391 54.265 54.000 -0.210 0.000 0.885 168 D CB 1.322 41.959 40.800 -0.272 0.000 1.192 168 D HN 0.096 nan 8.370 nan 0.000 0.436 169 S N -0.060 115.563 115.700 -0.127 0.000 2.733 169 S HA -0.032 4.428 4.470 -0.016 0.000 0.247 169 S C 0.383 174.939 174.600 -0.074 0.000 1.043 169 S CA -0.546 57.631 58.200 -0.037 0.000 1.066 169 S CB 0.695 63.876 63.200 -0.032 0.000 1.045 169 S HN 0.477 nan 8.310 nan 0.000 0.586 170 K N 0.896 121.154 120.400 -0.236 0.000 2.469 170 K HA 0.014 4.325 4.320 -0.016 0.000 0.274 170 K C -0.082 176.443 176.600 -0.126 0.000 0.983 170 K CA -0.000 56.048 56.287 -0.398 0.000 0.974 170 K CB -0.793 31.120 32.500 -0.977 0.000 0.913 170 K HN 0.474 nan 8.250 nan 0.000 0.493 171 W N -0.665 120.655 121.300 0.034 0.000 2.829 171 W HA -0.256 4.395 4.660 -0.016 0.000 0.293 171 W C 0.802 177.358 176.519 0.061 0.000 1.133 171 W CA 0.090 57.463 57.345 0.045 0.000 0.572 171 W CB -2.828 26.665 29.460 0.055 0.000 2.175 171 W HN 0.725 nan 8.180 nan 0.000 1.311 172 I N 0.158 120.859 120.570 0.218 0.000 2.193 172 I HA -0.119 4.042 4.170 -0.016 0.000 0.240 172 I C 1.481 177.645 176.117 0.078 0.000 1.084 172 I CA 1.820 63.201 61.300 0.135 0.000 1.365 172 I CB -0.520 37.520 38.000 0.066 0.000 1.064 172 I HN -0.227 nan 8.210 nan 0.000 0.410 173 T N 0.618 115.192 114.554 0.033 0.000 2.845 173 T HA 0.157 4.498 4.350 -0.016 0.000 0.288 173 T C 0.136 174.873 174.700 0.063 0.000 0.980 173 T CA -0.308 61.794 62.100 0.003 0.000 1.071 173 T CB 2.236 71.021 68.868 -0.139 0.000 0.941 173 T HN 0.235 nan 8.240 nan 0.000 0.487 174 D N 0.565 121.016 120.400 0.085 0.000 2.845 174 D HA 0.095 4.726 4.640 -0.016 0.000 0.155 174 D C 1.426 177.805 176.300 0.132 0.000 1.490 174 D CA -0.117 53.948 54.000 0.108 0.000 1.548 174 D CB 0.174 41.033 40.800 0.099 0.000 1.523 174 D HN 0.134 nan 8.370 nan 0.000 0.233 175 K N 0.593 121.082 120.400 0.148 0.000 2.365 175 K HA 0.150 4.461 4.320 -0.016 0.000 0.199 175 K C 1.589 178.377 176.600 0.314 0.000 1.045 175 K CA 0.431 56.841 56.287 0.205 0.000 0.962 175 K CB 0.251 32.858 32.500 0.178 0.000 0.759 175 K HN 0.366 nan 8.250 nan 0.000 0.469 176 L N 0.029 121.375 121.223 0.205 0.000 2.667 176 L HA 0.193 4.524 4.340 -0.016 0.000 0.232 176 L C 1.863 178.688 176.870 -0.075 0.000 1.138 176 L CA -0.116 54.773 54.840 0.083 0.000 0.921 176 L CB -0.005 42.165 42.059 0.185 0.000 1.180 176 L HN 0.005 nan 8.230 nan 0.000 0.487 177 R N 0.852 121.368 120.500 0.027 0.000 2.139 177 R HA -0.224 4.107 4.340 -0.016 0.000 0.243 177 R C 2.253 178.583 176.300 0.049 0.000 1.145 177 R CA 2.107 58.199 56.100 -0.013 0.000 0.976 177 R CB -0.506 29.868 30.300 0.124 0.000 0.866 177 R HN 0.459 nan 8.270 nan 0.000 0.449 178 F N 0.983 120.994 119.950 0.101 0.000 2.269 178 F HA -0.082 4.436 4.527 -0.016 0.000 0.301 178 F C 1.646 177.491 175.800 0.076 0.000 1.082 178 F CA 0.897 58.963 58.000 0.110 0.000 1.360 178 F CB -0.202 38.842 39.000 0.074 0.000 1.041 178 F HN -0.257 nan 8.300 nan 0.000 0.512 179 K N 1.285 121.211 120.400 -0.790 0.000 2.097 179 K HA -0.010 4.300 4.320 -0.016 0.000 0.205 179 K C 2.311 178.762 176.600 -0.248 0.000 1.050 179 K CA 1.337 57.323 56.287 -0.502 0.000 0.938 179 K CB -0.756 31.490 32.500 -0.424 0.000 0.718 179 K HN 0.363 nan 8.250 nan 0.000 0.442 180 V N 1.266 120.965 119.914 -0.357 0.000 2.358 180 V HA -0.212 3.899 4.120 -0.016 0.000 0.246 180 V C 2.236 178.076 176.094 -0.424 0.000 1.047 180 V CA 1.584 63.593 62.300 -0.484 0.000 1.035 180 V CB -0.639 30.745 31.823 -0.733 0.000 0.658 180 V HN 0.314 nan 8.190 nan 0.000 0.452 181 H N -0.004 119.020 119.070 -0.077 0.000 2.428 181 H HA 0.042 4.589 4.556 -0.016 0.000 0.296 181 H C 1.523 176.866 175.328 0.025 0.000 1.062 181 H CA 0.824 56.864 56.048 -0.013 0.000 1.350 181 H CB 0.113 29.885 29.762 0.015 0.000 1.403 181 H HN 0.613 nan 8.280 nan 0.000 0.533 185 N N 1.138 119.926 118.700 0.146 0.000 2.494 185 N HA 0.174 4.904 4.740 -0.016 0.000 0.182 185 N C 1.218 176.818 175.510 0.150 0.000 1.076 185 N CA 1.023 54.152 53.050 0.133 0.000 0.908 185 N CB 0.365 38.922 38.487 0.116 0.000 0.967 185 N HN 0.302 nan 8.380 nan 0.000 0.449 186 I N -1.624 119.074 120.570 0.215 0.000 3.812 186 I HA 0.068 4.229 4.170 -0.016 0.000 0.292 186 I C -0.261 176.027 176.117 0.285 0.000 1.206 186 I CA -0.178 61.260 61.300 0.230 0.000 1.370 186 I CB 0.152 38.284 38.000 0.220 0.000 1.328 186 I HN -0.130 nan 8.210 nan 0.000 0.453 187 Y N 1.456 121.880 120.300 0.207 0.000 2.511 187 Y HA -0.016 4.524 4.550 -0.016 0.000 0.332 187 Y C 1.838 177.744 175.900 0.010 0.000 1.177 187 Y CA 0.372 58.508 58.100 0.060 0.000 1.422 187 Y CB 0.661 39.143 38.460 0.038 0.000 1.271 187 Y HN -0.060 nan 8.280 nan 0.000 0.550 188 S N 1.529 117.236 115.700 0.012 0.000 2.383 188 S HA 0.092 4.553 4.470 -0.016 0.000 0.227 188 S C 0.567 175.198 174.600 0.052 0.000 1.026 188 S CA 0.938 59.150 58.200 0.020 0.000 0.981 188 S CB -0.038 63.138 63.200 -0.040 0.000 0.818 188 S HN 0.692 nan 8.310 nan 0.000 0.472 189 A N 0.863 123.727 122.820 0.072 0.000 2.454 189 A HA 0.725 5.036 4.320 -0.016 0.000 0.302 189 A C -0.635 176.982 177.584 0.056 0.000 1.079 189 A CA -0.771 51.303 52.037 0.061 0.000 0.731 189 A CB 1.441 20.476 19.000 0.058 0.000 1.299 189 A HN 0.352 nan 8.150 nan 0.000 0.413 190 V N -0.531 119.393 119.914 0.016 0.000 2.715 190 V HA 0.883 4.994 4.120 -0.016 0.000 0.310 190 V C -0.609 175.452 176.094 -0.055 0.000 1.054 190 V CA -0.797 61.483 62.300 -0.034 0.000 0.928 190 V CB 1.411 33.207 31.823 -0.046 0.000 1.007 190 V HN 1.081 nan 8.190 nan 0.000 0.437 191 L N 4.848 126.005 121.223 -0.111 0.000 2.410 191 L HA 0.922 5.253 4.340 -0.016 0.000 0.270 191 L C -0.808 175.950 176.870 -0.186 0.000 0.983 191 L CA -0.579 54.174 54.840 -0.145 0.000 0.822 191 L CB 1.885 43.807 42.059 -0.229 0.000 1.285 191 L HN 0.954 nan 8.230 nan 0.000 0.409 192 V N 1.269 121.087 119.914 -0.161 0.000 3.078 192 V HA 0.909 5.020 4.120 -0.016 0.000 0.311 192 V C 0.162 176.160 176.094 -0.160 0.000 1.138 192 V CA -0.222 61.961 62.300 -0.196 0.000 1.007 192 V CB 1.361 33.068 31.823 -0.194 0.000 1.045 192 V HN 0.784 nan 8.190 nan 0.000 0.432 193 G N 0.344 109.037 108.800 -0.178 0.000 2.562 193 G HA2 0.548 4.499 3.960 -0.016 0.000 0.275 193 G HA3 0.548 4.499 3.960 -0.016 0.000 0.275 193 G C 0.935 175.745 174.900 -0.150 0.000 1.196 193 G CA -0.212 44.811 45.100 -0.128 0.000 0.908 193 G HN 1.657 nan 8.290 nan 0.000 0.524 194 A N 0.020 122.768 122.820 -0.119 0.000 2.015 194 A HA 0.117 4.428 4.320 -0.016 0.000 0.219 194 A C 2.493 179.972 177.584 -0.174 0.000 1.163 194 A CA 2.031 53.972 52.037 -0.161 0.000 0.646 194 A CB -0.680 18.264 19.000 -0.092 0.000 0.806 194 A HN 0.957 nan 8.150 nan 0.000 0.448 195 G N -0.967 107.756 108.800 -0.129 0.000 2.408 195 G HA2 -0.133 3.817 3.960 -0.016 0.000 0.217 195 G HA3 -0.133 3.817 3.960 -0.016 0.000 0.217 195 G C 1.542 176.359 174.900 -0.139 0.000 1.150 195 G CA 1.569 46.601 45.100 -0.112 0.000 0.776 195 G HN 0.413 nan 8.290 nan 0.000 0.542 196 T N 0.863 115.317 114.554 -0.166 0.000 2.746 196 T HA -0.101 4.240 4.350 -0.016 0.000 0.267 196 T C 2.577 177.161 174.700 -0.193 0.000 1.039 196 T CA 1.242 63.238 62.100 -0.174 0.000 1.142 196 T CB -0.204 68.545 68.868 -0.199 0.000 0.866 196 T HN 0.072 nan 8.240 nan 0.000 0.444 197 V N 1.470 121.227 119.914 -0.262 0.000 2.358 197 V HA -0.096 4.014 4.120 -0.016 0.000 0.246 197 V C 2.471 178.366 176.094 -0.331 0.000 1.047 197 V CA 1.421 63.500 62.300 -0.367 0.000 1.035 197 V CB -0.674 30.790 31.823 -0.599 0.000 0.658 197 V HN 0.430 nan 8.190 nan 0.000 0.452 198 L N -0.217 120.832 121.223 -0.289 0.000 2.093 198 L HA -0.169 4.161 4.340 -0.016 0.000 0.208 198 L C 2.563 179.409 176.870 -0.040 0.000 1.085 198 L CA 1.659 56.425 54.840 -0.123 0.000 0.755 198 L CB -0.470 41.539 42.059 -0.083 0.000 0.904 198 L HN 0.295 nan 8.230 nan 0.000 0.435 199 K N -0.073 120.279 120.400 -0.079 0.000 2.098 199 K HA -0.087 4.224 4.320 -0.016 0.000 0.203 199 K C 1.406 177.963 176.600 -0.071 0.000 1.051 199 K CA 1.432 57.679 56.287 -0.067 0.000 0.957 199 K CB 0.064 32.517 32.500 -0.080 0.000 0.738 199 K HN 0.118 nan 8.250 nan 0.000 0.447 200 D N -0.507 119.841 120.400 -0.087 0.000 2.392 200 D HA -0.001 4.630 4.640 -0.016 0.000 0.206 200 D C -0.251 176.010 176.300 -0.065 0.000 1.046 200 D CA 0.186 54.132 54.000 -0.090 0.000 0.865 200 D CB -0.214 40.521 40.800 -0.108 0.000 0.969 200 D HN 0.206 nan 8.370 nan 0.000 0.509 201 N N 1.441 120.115 118.700 -0.043 0.000 2.689 201 N HA -0.119 4.611 4.740 -0.016 0.000 0.263 201 N C -2.524 172.967 175.510 -0.031 0.000 0.987 201 N CA 0.215 53.269 53.050 0.006 0.000 0.782 201 N CB -0.365 38.170 38.487 0.081 0.000 0.903 201 N HN 0.156 nan 8.380 nan 0.000 0.547 202 P HA 0.052 nan 4.420 nan 0.000 0.276 202 P C 0.364 177.634 177.300 -0.050 0.000 1.244 202 P CA -0.109 62.952 63.100 -0.065 0.000 0.801 202 P CB 0.745 32.391 31.700 -0.089 0.000 1.006 203 Q N 0.286 120.070 119.800 -0.027 0.000 2.096 203 Q HA 0.066 4.397 4.340 -0.016 0.000 0.197 203 Q C 0.774 176.767 176.000 -0.011 0.000 0.964 203 Q CA 0.405 56.202 55.803 -0.011 0.000 0.838 203 Q CB -0.256 28.486 28.738 0.006 0.000 0.906 203 Q HN 0.351 nan 8.270 nan 0.000 0.444 204 L N 1.944 123.158 121.223 -0.015 0.000 3.839 204 L HA -0.220 4.110 4.340 -0.016 0.000 0.416 204 L C 0.055 176.936 176.870 0.017 0.000 1.195 204 L CA 0.452 55.282 54.840 -0.017 0.000 0.946 204 L CB -2.229 39.802 42.059 -0.046 0.000 1.891 204 L HN 0.345 nan 8.230 nan 0.000 0.963 205 T N -3.900 110.683 114.554 0.048 0.000 2.927 205 T HA 0.450 4.790 4.350 -0.016 0.000 0.281 205 T C 0.269 175.044 174.700 0.125 0.000 0.998 205 T CA -0.588 61.549 62.100 0.063 0.000 1.019 205 T CB 2.259 71.152 68.868 0.041 0.000 1.061 205 T HN 0.258 nan 8.240 nan 0.000 0.518 206 C N 2.528 121.898 119.300 0.116 0.000 2.482 206 C HA 0.402 4.852 4.460 -0.016 0.000 0.378 206 C C 1.704 176.728 174.990 0.056 0.000 1.284 206 C CA -0.712 58.416 59.018 0.183 0.000 1.826 206 C CB -0.791 27.024 27.740 0.126 0.000 2.473 206 C HN 0.870 nan 8.230 nan 0.000 0.562 207 R N 3.603 124.019 120.500 -0.141 0.000 2.310 207 R HA 0.146 4.477 4.340 -0.016 0.000 0.202 207 R C 0.203 176.377 176.300 -0.211 0.000 0.933 207 R CA 0.214 56.109 56.100 -0.342 0.000 1.054 207 R CB -0.264 29.575 30.300 -0.769 0.000 0.985 207 R HN 0.701 nan 8.270 nan 0.000 0.489 208 L N 1.952 123.114 121.223 -0.102 0.000 2.477 208 L HA 0.003 4.333 4.340 -0.016 0.000 0.272 208 L C 1.781 178.640 176.870 -0.019 0.000 1.157 208 L CA -0.101 54.722 54.840 -0.029 0.000 0.889 208 L CB 0.546 42.623 42.059 0.031 0.000 1.158 208 L HN -0.116 nan 8.230 nan 0.000 0.473 209 K N 2.100 122.487 120.400 -0.023 0.000 2.103 209 K HA -0.161 4.150 4.320 -0.016 0.000 0.207 209 K C 1.239 177.838 176.600 -0.002 0.000 1.048 209 K CA 1.562 57.840 56.287 -0.015 0.000 0.930 209 K CB 0.234 32.725 32.500 -0.016 0.000 0.716 209 K HN 0.497 nan 8.250 nan 0.000 0.444 210 E N -0.089 120.114 120.200 0.005 0.000 2.465 210 E HA 0.138 4.478 4.350 -0.016 0.000 0.195 210 E C 0.556 177.169 176.600 0.023 0.000 1.028 210 E CA 0.176 56.583 56.400 0.012 0.000 0.899 210 E CB 0.610 30.317 29.700 0.011 0.000 1.032 210 E HN 0.405 nan 8.360 nan 0.000 0.468 211 G N 1.644 110.460 108.800 0.027 0.000 2.494 211 G HA2 0.362 4.312 3.960 -0.016 0.000 0.270 211 G HA3 0.362 4.312 3.960 -0.016 0.000 0.270 211 G C -0.092 174.833 174.900 0.042 0.000 1.423 211 G CA -0.515 44.611 45.100 0.043 0.000 1.055 211 G HN 0.164 nan 8.290 nan 0.000 0.536 212 R N -1.403 119.129 120.500 0.053 0.000 2.673 212 R HA 0.421 4.751 4.340 -0.016 0.000 0.281 212 R C -1.112 175.222 176.300 0.056 0.000 0.991 212 R CA -0.950 55.179 56.100 0.048 0.000 0.896 212 R CB 0.729 31.058 30.300 0.048 0.000 1.201 212 R HN 0.266 nan 8.270 nan 0.000 0.457 213 N N 3.400 122.128 118.700 0.047 0.000 2.497 213 N HA 0.236 4.967 4.740 -0.016 0.000 0.268 213 N C -2.095 173.447 175.510 0.054 0.000 1.171 213 N CA -1.352 51.729 53.050 0.051 0.000 0.948 213 N CB 0.635 39.147 38.487 0.042 0.000 1.069 213 N HN 0.557 nan 8.380 nan 0.000 0.460 214 P HA 0.095 nan 4.420 nan 0.000 0.276 214 P C -0.252 177.075 177.300 0.046 0.000 1.252 214 P CA -0.433 62.702 63.100 0.059 0.000 0.802 214 P CB 0.738 32.481 31.700 0.072 0.000 1.035 215 V N 2.533 122.471 119.914 0.041 0.000 2.617 215 V HA -0.050 4.061 4.120 -0.016 0.000 0.304 215 V C 1.349 177.465 176.094 0.036 0.000 1.040 215 V CA 0.534 62.856 62.300 0.037 0.000 1.149 215 V CB -0.883 30.959 31.823 0.032 0.000 0.914 215 V HN 0.434 nan 8.190 nan 0.000 0.487 216 R N 3.620 124.142 120.500 0.036 0.000 2.254 216 R HA 0.528 4.859 4.340 -0.016 0.000 0.318 216 R C -1.029 175.291 176.300 0.033 0.000 1.031 216 R CA -0.551 55.565 56.100 0.026 0.000 0.905 216 R CB 1.462 31.778 30.300 0.027 0.000 1.050 216 R HN 0.532 nan 8.270 nan 0.000 0.456 217 V N 5.706 125.641 119.914 0.035 0.000 2.357 217 V HA 0.324 4.434 4.120 -0.016 0.000 0.284 217 V C -0.030 176.096 176.094 0.054 0.000 1.018 217 V CA -0.679 61.673 62.300 0.086 0.000 0.841 217 V CB 1.444 33.355 31.823 0.146 0.000 0.991 217 V HN 0.574 nan 8.190 nan 0.000 0.437 218 I N 6.070 126.674 120.570 0.056 0.000 2.378 218 I HA 0.417 4.577 4.170 -0.016 0.000 0.291 218 I C -0.140 176.020 176.117 0.071 0.000 0.992 218 I CA -0.614 60.692 61.300 0.010 0.000 1.154 218 I CB 1.747 39.736 38.000 -0.018 0.000 1.315 218 I HN 0.402 nan 8.210 nan 0.000 0.448 219 L N 5.754 127.008 121.223 0.052 0.000 2.259 219 L HA 0.325 4.655 4.340 -0.016 0.000 0.288 219 L C -0.182 176.721 176.870 0.054 0.000 1.051 219 L CA -0.077 54.820 54.840 0.095 0.000 0.824 219 L CB 0.553 42.661 42.059 0.083 0.000 1.206 219 L HN 0.501 nan 8.230 nan 0.000 0.429 220 D N 2.482 122.932 120.400 0.085 0.000 2.739 220 D HA 0.112 4.743 4.640 -0.016 0.000 0.335 220 D C 1.238 177.608 176.300 0.118 0.000 1.216 220 D CA -0.336 53.717 54.000 0.088 0.000 0.808 220 D CB 0.459 41.333 40.800 0.122 0.000 1.121 220 D HN 0.359 nan 8.370 nan 0.000 0.499 221 R N 0.618 121.173 120.500 0.093 0.000 2.134 221 R HA -0.168 4.163 4.340 -0.016 0.000 0.248 221 R C 0.955 177.306 176.300 0.085 0.000 1.143 221 R CA 1.380 57.532 56.100 0.088 0.000 0.957 221 R CB 0.297 30.632 30.300 0.060 0.000 0.867 221 R HN 0.001 nan 8.270 nan 0.000 0.441 222 K N -1.045 119.400 120.400 0.074 0.000 2.404 222 K HA 0.107 4.417 4.320 -0.016 0.000 0.194 222 K C 0.822 177.469 176.600 0.077 0.000 1.023 222 K CA 0.833 57.158 56.287 0.063 0.000 1.094 222 K CB 0.647 33.174 32.500 0.045 0.000 0.841 222 K HN 0.523 nan 8.250 nan 0.000 0.523 223 G N 1.880 110.753 108.800 0.122 0.000 2.176 223 G HA2 -0.278 3.672 3.960 -0.016 0.000 0.252 223 G HA3 -0.278 3.672 3.960 -0.016 0.000 0.252 223 G C 0.798 175.769 174.900 0.118 0.000 1.024 223 G CA 0.486 45.673 45.100 0.145 0.000 0.755 223 G HN 0.226 nan 8.290 nan 0.000 0.507 224 V N -2.226 117.758 119.914 0.117 0.000 3.141 224 V HA 0.259 4.369 4.120 -0.016 0.000 0.265 224 V C 2.184 178.377 176.094 0.166 0.000 1.126 224 V CA 1.812 64.174 62.300 0.103 0.000 1.141 224 V CB -0.320 31.539 31.823 0.060 0.000 0.743 224 V HN 0.443 nan 8.190 nan 0.000 0.492 225 L N 1.041 122.415 121.223 0.252 0.000 2.611 225 L HA 0.263 4.593 4.340 -0.016 0.000 0.229 225 L C 1.375 178.582 176.870 0.561 0.000 1.137 225 L CA 0.263 55.362 54.840 0.432 0.000 0.901 225 L CB -0.143 42.136 42.059 0.367 0.000 1.098 225 L HN 0.338 nan 8.230 nan 0.000 0.456 226 S N 0.444 116.268 115.700 0.208 0.000 2.549 226 S HA 0.316 4.776 4.470 -0.016 0.000 0.286 226 S C 1.327 175.943 174.600 0.026 0.000 1.314 226 S CA 0.583 58.723 58.200 -0.100 0.000 1.062 226 S CB 0.622 63.694 63.200 -0.213 0.000 0.865 226 S HN 0.639 nan 8.310 nan 0.000 0.498 227 G N 2.496 111.274 108.800 -0.037 0.000 2.143 227 G HA2 -0.177 3.774 3.960 -0.016 0.000 0.248 227 G HA3 -0.177 3.774 3.960 -0.016 0.000 0.248 227 G C -0.106 174.809 174.900 0.025 0.000 0.991 227 G CA 0.390 45.482 45.100 -0.014 0.000 0.689 227 G HN 0.926 nan 8.290 nan 0.000 0.522 228 K N -1.304 119.157 120.400 0.102 0.000 2.469 228 K HA 0.692 5.003 4.320 -0.016 0.000 0.254 228 K C -0.190 176.423 176.600 0.022 0.000 0.939 228 K CA -0.346 55.901 56.287 -0.066 0.000 0.812 228 K CB 2.611 34.920 32.500 -0.318 0.000 1.301 228 K HN 0.680 nan 8.250 nan 0.000 0.433 229 V N 3.280 123.127 119.914 -0.112 0.000 2.240 229 V HA 0.419 4.530 4.120 -0.016 0.000 0.265 229 V C -0.436 175.612 176.094 -0.077 0.000 1.073 229 V CA -0.612 61.746 62.300 0.097 0.000 0.857 229 V CB -1.099 30.786 31.823 0.103 0.000 1.114 229 V HN 0.672 nan 8.190 nan 0.000 0.469 230 F N 2.065 122.038 119.950 0.039 0.000 2.440 230 F HA 0.366 4.884 4.527 -0.016 0.000 0.323 230 F C 1.838 177.547 175.800 -0.151 0.000 1.192 230 F CA -0.293 57.605 58.000 -0.170 0.000 1.252 230 F CB 0.525 39.265 39.000 -0.432 0.000 1.214 230 F HN 0.268 nan 8.300 nan 0.000 0.578 231 R N 0.398 120.938 120.500 0.067 0.000 2.120 231 R HA -0.096 4.235 4.340 -0.016 0.000 0.234 231 R C 1.890 178.192 176.300 0.002 0.000 1.123 231 R CA 1.479 57.597 56.100 0.031 0.000 0.975 231 R CB -0.544 29.764 30.300 0.013 0.000 0.866 231 R HN 0.641 nan 8.270 nan 0.000 0.446 232 V N -2.147 117.700 119.914 -0.112 0.000 3.026 232 V HA -0.106 4.004 4.120 -0.016 0.000 0.265 232 V C 1.141 177.258 176.094 0.037 0.000 1.121 232 V CA 1.411 63.635 62.300 -0.126 0.000 1.142 232 V CB -0.594 31.067 31.823 -0.270 0.000 0.730 232 V HN 0.036 nan 8.190 nan 0.000 0.503 233 F N 0.742 120.777 119.950 0.141 0.000 2.693 233 F HA 0.452 4.970 4.527 -0.016 0.000 0.303 233 F C 1.134 177.101 175.800 0.279 0.000 1.097 233 F CA -1.601 56.498 58.000 0.165 0.000 1.330 233 F CB -0.793 38.301 39.000 0.157 0.000 1.067 233 F HN 0.281 nan 8.300 nan 0.000 0.565 234 E N 0.993 121.382 120.200 0.315 0.000 2.398 234 E HA -0.042 4.299 4.350 -0.016 0.000 0.263 234 E C 0.344 177.031 176.600 0.144 0.000 1.046 234 E CA 0.001 56.516 56.400 0.191 0.000 0.908 234 E CB 0.555 30.310 29.700 0.091 0.000 0.963 234 E HN 0.210 nan 8.360 nan 0.000 0.431 235 E N 2.502 122.653 120.200 -0.083 0.000 2.232 235 E HA -0.010 4.331 4.350 -0.016 0.000 0.296 235 E C -0.276 176.277 176.600 -0.078 0.000 1.372 235 E CA -0.147 56.117 56.400 -0.227 0.000 1.527 235 E CB -0.343 28.974 29.700 -0.639 0.000 1.424 235 E HN 0.371 nan 8.360 nan 0.000 0.485 236 N N 0.966 119.667 118.700 0.002 0.000 2.238 236 N HA 0.239 4.970 4.740 -0.016 0.000 0.235 236 N C -0.685 174.842 175.510 0.028 0.000 1.209 236 N CA -0.154 52.901 53.050 0.007 0.000 0.879 236 N CB 1.361 39.855 38.487 0.011 0.000 1.136 236 N HN 0.161 nan 8.380 nan 0.000 0.517 237 A N -0.277 122.571 122.820 0.047 0.000 2.583 237 A HA 0.513 4.824 4.320 -0.016 0.000 0.292 237 A C -1.348 176.279 177.584 0.071 0.000 1.045 237 A CA -0.997 51.071 52.037 0.052 0.000 0.672 237 A CB 0.888 19.920 19.000 0.054 0.000 1.283 237 A HN 0.230 nan 8.150 nan 0.000 0.419 238 R N 0.619 121.151 120.500 0.053 0.000 2.537 238 R HA 0.490 4.821 4.340 -0.016 0.000 0.280 238 R C -1.262 175.070 176.300 0.053 0.000 1.058 238 R CA 0.246 56.376 56.100 0.050 0.000 1.057 238 R CB 0.316 30.630 30.300 0.024 0.000 0.973 238 R HN 0.570 nan 8.270 nan 0.000 0.438 239 V N 6.797 126.738 119.914 0.045 0.000 2.577 239 V HA 0.425 4.535 4.120 -0.016 0.000 0.303 239 V C -0.336 175.726 176.094 -0.053 0.000 1.042 239 V CA -0.696 61.624 62.300 0.034 0.000 0.872 239 V CB 1.872 33.758 31.823 0.105 0.000 0.998 239 V HN 0.681 nan 8.190 nan 0.000 0.423 240 I N 4.555 125.078 120.570 -0.077 0.000 2.436 240 I HA 0.571 4.732 4.170 -0.016 0.000 0.289 240 I C -0.803 175.170 176.117 -0.241 0.000 1.010 240 I CA -0.949 60.229 61.300 -0.203 0.000 1.098 240 I CB 2.231 40.102 38.000 -0.216 0.000 1.266 240 I HN 0.263 nan 8.210 nan 0.000 0.434 241 V N 6.289 125.977 119.914 -0.377 0.000 2.384 241 V HA 0.396 4.506 4.120 -0.016 0.000 0.287 241 V C -0.488 175.386 176.094 -0.366 0.000 1.020 241 V CA -0.519 61.566 62.300 -0.359 0.000 0.850 241 V CB 1.340 32.725 31.823 -0.730 0.000 0.987 241 V HN 0.372 nan 8.190 nan 0.000 0.436 242 F N 2.981 122.891 119.950 -0.067 0.000 2.404 242 F HA 0.669 5.186 4.527 -0.016 0.000 0.345 242 F C 0.626 176.433 175.800 0.012 0.000 1.110 242 F CA 0.151 58.144 58.000 -0.012 0.000 1.130 242 F CB 1.867 40.874 39.000 0.012 0.000 1.129 242 F HN 0.502 nan 8.300 nan 0.000 0.500 243 T N 1.703 116.373 114.554 0.194 0.000 2.853 243 T HA 0.277 4.618 4.350 -0.016 0.000 0.311 243 T C -0.012 174.770 174.700 0.136 0.000 1.307 243 T CA -0.537 61.663 62.100 0.165 0.000 1.019 243 T CB 1.385 70.373 68.868 0.200 0.000 1.264 243 T HN 0.714 nan 8.240 nan 0.000 0.497 244 E N 0.893 121.158 120.200 0.107 0.000 2.481 244 E HA 0.182 4.523 4.350 -0.016 0.000 0.198 244 E C 0.047 176.686 176.600 0.064 0.000 1.027 244 E CA -0.158 56.289 56.400 0.079 0.000 0.900 244 E CB 0.686 30.423 29.700 0.061 0.000 0.993 244 E HN 0.363 nan 8.360 nan 0.000 0.482 245 S N 0.949 116.694 115.700 0.075 0.000 2.439 245 S HA 0.059 4.519 4.470 -0.016 0.000 0.282 245 S C 0.812 175.432 174.600 0.034 0.000 1.170 245 S CA -0.345 57.885 58.200 0.049 0.000 1.054 245 S CB 0.676 63.906 63.200 0.049 0.000 0.956 245 S HN 0.133 nan 8.310 nan 0.000 0.490 246 E N 3.272 123.482 120.200 0.017 0.000 2.208 246 E HA -0.118 4.223 4.350 -0.016 0.000 0.193 246 E C 1.233 177.821 176.600 -0.020 0.000 0.988 246 E CA 0.982 57.384 56.400 0.004 0.000 0.828 246 E CB 0.107 29.808 29.700 0.003 0.000 0.763 246 E HN 0.694 nan 8.360 nan 0.000 0.478 247 E N 1.031 121.215 120.200 -0.027 0.000 2.208 247 E HA 0.005 4.345 4.350 -0.016 0.000 0.193 247 E C 0.437 176.977 176.600 -0.100 0.000 0.988 247 E CA 0.541 56.911 56.400 -0.050 0.000 0.828 247 E CB -0.047 29.631 29.700 -0.036 0.000 0.763 247 E HN 0.186 nan 8.360 nan 0.000 0.478 248 A N 1.325 124.073 122.820 -0.121 0.000 2.498 248 A HA 0.115 4.426 4.320 -0.016 0.000 0.239 248 A C 0.067 177.381 177.584 -0.450 0.000 1.068 248 A CA 0.146 52.011 52.037 -0.287 0.000 0.766 248 A CB 0.114 18.963 19.000 -0.251 0.000 1.003 248 A HN 0.114 nan 8.150 nan 0.000 0.497 249 E N 1.199 121.025 120.200 -0.623 0.000 2.256 249 E HA 0.583 4.923 4.350 -0.016 0.000 0.268 249 E C -1.836 174.345 176.600 -0.700 0.000 0.877 249 E CA -0.427 55.657 56.400 -0.526 0.000 0.757 249 E CB 1.010 30.556 29.700 -0.257 0.000 1.183 249 E HN 0.628 nan 8.360 nan 0.000 0.418 250 Y N 1.827 122.012 120.300 -0.193 0.000 2.630 250 Y HA 0.466 5.007 4.550 -0.016 0.000 0.337 250 Y C -2.040 173.657 175.900 -0.339 0.000 1.051 250 Y CA -2.379 55.504 58.100 -0.362 0.000 1.121 250 Y CB 0.652 38.764 38.460 -0.579 0.000 1.299 250 Y HN 0.494 nan 8.280 nan 0.000 0.498 251 P HA 0.054 nan 4.420 nan 0.000 0.268 251 P C -2.041 175.101 177.300 -0.264 0.000 1.208 251 P CA -0.871 62.100 63.100 -0.214 0.000 0.777 251 P CB 0.237 31.797 31.700 -0.233 0.000 0.875 252 P HA -0.163 nan 4.420 nan 0.000 0.222 252 P C 0.964 178.224 177.300 -0.066 0.000 1.147 252 P CA 1.495 64.558 63.100 -0.062 0.000 0.790 252 P CB -0.437 31.272 31.700 0.016 0.000 0.780 253 H N -2.126 116.928 119.070 -0.027 0.000 2.539 253 H HA 0.185 4.731 4.556 -0.016 0.000 0.267 253 H C 0.051 175.355 175.328 -0.039 0.000 0.982 253 H CA -0.043 55.992 56.048 -0.022 0.000 1.146 253 H CB -0.594 29.166 29.762 -0.004 0.000 1.382 253 H HN -0.098 nan 8.280 nan 0.000 0.577 254 V N 2.254 121.877 119.914 -0.486 0.000 2.465 254 V HA 0.042 4.153 4.120 -0.016 0.000 0.279 254 V C 0.491 176.448 176.094 -0.228 0.000 1.045 254 V CA -0.668 61.418 62.300 -0.357 0.000 0.938 254 V CB 1.949 33.447 31.823 -0.541 0.000 0.986 254 V HN 0.382 nan 8.190 nan 0.000 0.467 255 E N 4.751 124.841 120.200 -0.183 0.000 2.223 255 E HA 0.186 4.527 4.350 -0.016 0.000 0.282 255 E C -0.204 176.265 176.600 -0.218 0.000 1.046 255 E CA -0.495 55.806 56.400 -0.165 0.000 0.857 255 E CB 0.616 30.229 29.700 -0.145 0.000 1.055 255 E HN 0.591 nan 8.360 nan 0.000 0.409 256 K N 3.319 123.631 120.400 -0.147 0.000 2.248 256 K HA 0.393 4.703 4.320 -0.016 0.000 0.281 256 K C -1.352 175.159 176.600 -0.148 0.000 1.054 256 K CA -0.394 55.825 56.287 -0.114 0.000 0.903 256 K CB 1.058 33.589 32.500 0.052 0.000 1.077 256 K HN 0.475 nan 8.250 nan 0.000 0.474 257 A N 5.596 128.267 122.820 -0.247 0.000 2.293 257 A HA 0.309 4.620 4.320 -0.016 0.000 0.312 257 A C -1.137 176.406 177.584 -0.070 0.000 1.309 257 A CA -0.785 51.106 52.037 -0.243 0.000 0.839 257 A CB 0.488 19.132 19.000 -0.593 0.000 1.155 257 A HN 0.723 nan 8.150 nan 0.000 0.501 258 L N 2.950 124.178 121.223 0.008 0.000 2.361 258 L HA 0.582 4.912 4.340 -0.016 0.000 0.278 258 L C 0.384 177.315 176.870 0.102 0.000 1.113 258 L CA 0.912 55.789 54.840 0.062 0.000 0.849 258 L CB 0.885 42.970 42.059 0.044 0.000 1.155 258 L HN 0.679 nan 8.230 nan 0.000 0.452 259 S N 1.830 117.614 115.700 0.140 0.000 2.570 259 S HA 0.355 4.815 4.470 -0.016 0.000 0.270 259 S C 0.312 174.975 174.600 0.105 0.000 1.149 259 S CA -0.101 58.194 58.200 0.159 0.000 0.837 259 S CB 1.199 64.582 63.200 0.305 0.000 1.124 259 S HN 0.776 nan 8.310 nan 0.000 0.465 260 D N 0.600 121.041 120.400 0.067 0.000 2.264 260 D HA -0.003 4.627 4.640 -0.016 0.000 0.208 260 D C 1.045 177.358 176.300 0.022 0.000 0.966 260 D CA 1.131 55.152 54.000 0.036 0.000 0.864 260 D CB -0.553 40.257 40.800 0.016 0.000 0.933 260 D HN 0.636 nan 8.370 nan 0.000 0.499 261 C N 0.245 119.556 119.300 0.017 0.000 4.552 261 C HA -0.164 4.287 4.460 -0.016 0.000 0.268 261 C C 0.791 175.728 174.990 -0.089 0.000 1.288 261 C CA 0.154 59.159 59.018 -0.022 0.000 1.776 261 C CB -3.166 24.593 27.740 0.032 0.000 1.415 261 C HN 0.693 nan 8.230 nan 0.000 0.729 262 S N 0.006 115.646 115.700 -0.099 0.000 2.579 262 S HA 0.406 4.867 4.470 -0.016 0.000 0.275 262 S C 1.073 175.526 174.600 -0.244 0.000 1.345 262 S CA 0.038 58.152 58.200 -0.144 0.000 1.031 262 S CB 1.312 64.448 63.200 -0.106 0.000 0.892 262 S HN 0.523 nan 8.310 nan 0.000 0.529 263 V N 2.337 122.027 119.914 -0.373 0.000 2.324 263 V HA -0.206 3.904 4.120 -0.016 0.000 0.250 263 V C 2.588 178.439 176.094 -0.404 0.000 1.060 263 V CA 2.475 64.419 62.300 -0.594 0.000 1.042 263 V CB -1.338 29.828 31.823 -1.095 0.000 0.650 263 V HN 0.897 nan 8.190 nan 0.000 0.450 264 E N 0.644 120.667 120.200 -0.295 0.000 2.085 264 E HA -0.201 4.140 4.350 -0.016 0.000 0.194 264 E C 2.443 178.968 176.600 -0.125 0.000 0.994 264 E CA 1.768 58.067 56.400 -0.168 0.000 0.801 264 E CB -0.489 29.154 29.700 -0.096 0.000 0.743 264 E HN 0.735 nan 8.360 nan 0.000 0.453 265 S N 0.079 115.704 115.700 -0.125 0.000 2.371 265 S HA -0.095 4.365 4.470 -0.016 0.000 0.224 265 S C 2.086 176.602 174.600 -0.140 0.000 1.029 265 S CA 0.682 58.832 58.200 -0.083 0.000 0.978 265 S CB -0.389 62.782 63.200 -0.048 0.000 0.833 265 S HN 0.210 nan 8.310 nan 0.000 0.466 266 I N 1.454 121.845 120.570 -0.298 0.000 2.163 266 I HA -0.176 3.985 4.170 -0.016 0.000 0.243 266 I C 2.465 178.452 176.117 -0.217 0.000 1.085 266 I CA 1.429 62.397 61.300 -0.553 0.000 1.347 266 I CB -0.383 37.283 38.000 -0.557 0.000 1.044 266 I HN 0.313 nan 8.210 nan 0.000 0.408 267 L N -0.201 120.960 121.223 -0.105 0.000 2.093 267 L HA -0.216 4.115 4.340 -0.016 0.000 0.208 267 L C 2.955 179.866 176.870 0.068 0.000 1.085 267 L CA 1.067 55.913 54.840 0.009 0.000 0.755 267 L CB -0.656 41.402 42.059 -0.001 0.000 0.904 267 L HN 0.157 nan 8.230 nan 0.000 0.435 268 R N 0.321 120.841 120.500 0.033 0.000 2.081 268 R HA -0.123 4.207 4.340 -0.016 0.000 0.235 268 R C 1.971 178.378 176.300 0.177 0.000 1.131 268 R CA 1.673 57.826 56.100 0.088 0.000 0.960 268 R CB -1.029 29.294 30.300 0.038 0.000 0.856 268 R HN 0.517 nan 8.270 nan 0.000 0.436 269 N N 0.410 119.205 118.700 0.157 0.000 2.166 269 N HA -0.034 4.697 4.740 -0.016 0.000 0.186 269 N C 1.870 177.538 175.510 0.263 0.000 1.019 269 N CA 1.865 55.061 53.050 0.242 0.000 0.856 269 N CB -0.206 38.529 38.487 0.414 0.000 0.993 269 N HN 0.366 nan 8.380 nan 0.000 0.426 270 L N -0.455 120.921 121.223 0.255 0.000 2.072 270 L HA -0.164 4.167 4.340 -0.016 0.000 0.205 270 L C 2.362 179.381 176.870 0.248 0.000 1.079 270 L CA 0.875 55.861 54.840 0.243 0.000 0.752 270 L CB -0.643 41.543 42.059 0.212 0.000 0.906 270 L HN 0.137 nan 8.230 nan 0.000 0.436 271 Y N 1.604 121.996 120.300 0.153 0.000 2.114 271 Y HA -0.312 4.229 4.550 -0.016 0.000 0.282 271 Y C 2.348 178.344 175.900 0.160 0.000 1.165 271 Y CA 1.897 60.091 58.100 0.158 0.000 1.148 271 Y CB -0.217 38.234 38.460 -0.016 0.000 0.972 271 Y HN 0.216 nan 8.280 nan 0.000 0.504 272 E N -0.332 119.926 120.200 0.097 0.000 2.418 272 E HA -0.111 4.229 4.350 -0.016 0.000 0.197 272 E C 1.459 178.060 176.600 0.001 0.000 1.026 272 E CA 0.515 56.918 56.400 0.005 0.000 0.862 272 E CB -0.053 29.714 29.700 0.111 0.000 0.799 272 E HN 0.472 nan 8.360 nan 0.000 0.518 273 R N 0.830 121.355 120.500 0.043 0.000 2.515 273 R HA 0.028 4.359 4.340 -0.016 0.000 0.294 273 R C -0.588 175.707 176.300 -0.008 0.000 1.021 273 R CA -0.026 56.088 56.100 0.024 0.000 1.081 273 R CB 0.387 30.718 30.300 0.052 0.000 1.263 273 R HN -0.015 nan 8.270 nan 0.000 0.557 274 D N 0.496 120.889 120.400 -0.012 0.000 2.870 274 D HA -0.193 4.437 4.640 -0.016 0.000 0.228 274 D C -0.610 175.627 176.300 -0.106 0.000 1.147 274 D CA 1.097 55.060 54.000 -0.062 0.000 0.757 274 D CB -1.203 39.496 40.800 -0.169 0.000 1.091 274 D HN 0.335 nan 8.370 nan 0.000 0.429 275 I N 1.427 122.025 120.570 0.046 0.000 2.304 275 I HA 0.087 4.247 4.170 -0.016 0.000 0.291 275 I C 1.288 177.469 176.117 0.107 0.000 1.018 275 I CA -0.443 60.878 61.300 0.034 0.000 1.260 275 I CB 1.233 39.282 38.000 0.082 0.000 1.390 275 I HN -0.152 nan 8.210 nan 0.000 0.475 276 D N 3.206 123.572 120.400 -0.057 0.000 2.349 276 D HA 0.016 4.646 4.640 -0.016 0.000 0.214 276 D C 0.035 176.340 176.300 0.009 0.000 1.063 276 D CA 0.062 54.083 54.000 0.035 0.000 0.847 276 D CB 0.320 41.040 40.800 -0.133 0.000 0.933 276 D HN 0.372 nan 8.370 nan 0.000 0.513 277 S N -1.037 114.581 115.700 -0.137 0.000 2.543 277 S HA 0.593 5.054 4.470 -0.016 0.000 0.273 277 S C -1.156 173.443 174.600 -0.002 0.000 1.152 277 S CA -0.942 57.083 58.200 -0.291 0.000 0.910 277 S CB 1.812 64.147 63.200 -1.442 0.000 1.105 277 S HN -0.031 nan 8.310 nan 0.000 0.465 278 V N 2.684 122.702 119.914 0.174 0.000 2.638 278 V HA 0.596 4.707 4.120 -0.016 0.000 0.306 278 V C -1.012 175.169 176.094 0.146 0.000 1.052 278 V CA -0.661 61.726 62.300 0.145 0.000 0.885 278 V CB 1.589 33.449 31.823 0.061 0.000 0.999 278 V HN 0.911 nan 8.190 nan 0.000 0.424 279 L N 6.160 127.383 121.223 0.000 0.000 2.277 279 L HA 0.565 4.895 4.340 -0.016 0.000 0.284 279 L C -0.296 176.493 176.870 -0.136 0.000 1.028 279 L CA 0.084 54.812 54.840 -0.187 0.000 0.835 279 L CB 1.334 43.161 42.059 -0.387 0.000 1.215 279 L HN 0.493 nan 8.230 nan 0.000 0.425 280 V N 5.792 125.634 119.914 -0.119 0.000 2.427 280 V HA 0.203 4.313 4.120 -0.016 0.000 0.268 280 V C 0.843 176.942 176.094 0.008 0.000 1.046 280 V CA -0.064 62.139 62.300 -0.163 0.000 0.970 280 V CB 0.716 32.399 31.823 -0.235 0.000 1.001 280 V HN 0.796 nan 8.190 nan 0.000 0.476 281 E N 3.415 123.569 120.200 -0.076 0.000 2.583 281 E HA 0.439 4.779 4.350 -0.016 0.000 0.213 281 E C 0.801 177.281 176.600 -0.200 0.000 0.989 281 E CA 0.424 56.823 56.400 -0.002 0.000 0.991 281 E CB 1.206 30.852 29.700 -0.090 0.000 1.040 281 E HN 0.964 nan 8.360 nan 0.000 0.481 282 G N 0.180 108.555 108.800 -0.708 0.000 2.331 282 G HA2 0.019 3.970 3.960 -0.016 0.000 0.402 282 G HA3 0.019 3.970 3.960 -0.016 0.000 0.402 282 G C 0.054 174.533 174.900 -0.702 0.000 1.275 282 G CA -0.718 43.539 45.100 -1.404 0.000 1.003 282 G HN 0.199 nan 8.290 nan 0.000 0.500 283 G N -1.308 107.163 108.800 -0.548 0.000 2.829 283 G HA2 0.509 4.459 3.960 -0.016 0.000 0.173 283 G HA3 0.509 4.459 3.960 -0.016 0.000 0.173 283 G C 1.621 176.182 174.900 -0.565 0.000 1.476 283 G CA 1.390 46.142 45.100 -0.581 0.000 1.072 283 G HN 1.677 nan 8.290 nan 0.000 0.577 284 S N -0.625 114.963 115.700 -0.187 0.000 2.368 284 S HA -0.096 4.364 4.470 -0.016 0.000 0.225 284 S C 2.287 176.915 174.600 0.046 0.000 1.030 284 S CA 1.958 60.158 58.200 0.000 0.000 0.999 284 S CB -0.377 62.835 63.200 0.020 0.000 0.844 284 S HN 0.456 nan 8.310 nan 0.000 0.459 285 K N 0.279 120.680 120.400 0.002 0.000 2.057 285 K HA -0.026 4.284 4.320 -0.016 0.000 0.206 285 K C 2.065 178.722 176.600 0.096 0.000 1.050 285 K CA 1.431 57.753 56.287 0.058 0.000 0.935 285 K CB -0.419 32.097 32.500 0.026 0.000 0.715 285 K HN 0.233 nan 8.250 nan 0.000 0.439 286 V N 1.129 121.048 119.914 0.007 0.000 2.295 286 V HA -0.244 3.867 4.120 -0.016 0.000 0.246 286 V C 2.083 178.327 176.094 0.251 0.000 1.049 286 V CA 1.716 64.066 62.300 0.083 0.000 1.024 286 V CB -0.557 31.186 31.823 -0.133 0.000 0.648 286 V HN 0.137 nan 8.190 nan 0.000 0.447 287 F N 1.029 121.066 119.950 0.145 0.000 2.126 287 F HA -0.180 4.338 4.527 -0.015 0.000 0.299 287 F C 2.735 178.783 175.800 0.414 0.000 1.096 287 F CA 1.657 59.776 58.000 0.200 0.000 1.255 287 F CB -1.342 37.584 39.000 -0.124 0.000 0.997 287 F HN 0.079 nan 8.300 nan 0.000 0.479 288 S N -0.436 115.597 115.700 0.556 0.000 2.368 288 S HA -0.189 4.272 4.470 -0.016 0.000 0.225 288 S C 1.904 176.748 174.600 0.407 0.000 1.030 288 S CA 1.451 59.957 58.200 0.511 0.000 0.999 288 S CB -0.357 63.083 63.200 0.401 0.000 0.844 288 S HN 0.476 nan 8.310 nan 0.000 0.459 289 E N -0.210 120.179 120.200 0.314 0.000 2.107 289 E HA -0.019 4.322 4.350 -0.016 0.000 0.191 289 E C 1.276 177.958 176.600 0.136 0.000 0.982 289 E CA 0.847 57.346 56.400 0.165 0.000 0.809 289 E CB -0.139 29.581 29.700 0.035 0.000 0.756 289 E HN 0.501 nan 8.360 nan 0.000 0.459 290 F N 0.362 120.458 119.950 0.244 0.000 2.743 290 F HA 0.031 4.549 4.527 -0.016 0.000 0.297 290 F C 1.908 177.879 175.800 0.285 0.000 1.131 290 F CA -0.089 58.064 58.000 0.255 0.000 1.426 290 F CB 0.122 39.227 39.000 0.175 0.000 1.116 290 F HN 0.001 nan 8.300 nan 0.000 0.583 291 L N 0.402 121.856 121.223 0.385 0.000 2.012 291 L HA -0.223 4.108 4.340 -0.016 0.000 0.210 291 L C 1.740 178.728 176.870 0.196 0.000 1.073 291 L CA 2.002 56.973 54.840 0.218 0.000 0.748 291 L CB -0.725 41.262 42.059 -0.121 0.000 0.891 291 L HN -0.049 nan 8.230 nan 0.000 0.431 292 D N -1.449 119.037 120.400 0.143 0.000 2.378 292 D HA -0.121 4.509 4.640 -0.016 0.000 0.222 292 D C 1.386 177.554 176.300 -0.220 0.000 0.980 292 D CA 0.884 54.858 54.000 -0.043 0.000 0.907 292 D CB -0.110 40.615 40.800 -0.124 0.000 0.899 292 D HN 0.595 nan 8.370 nan 0.000 0.527 293 H N -0.864 118.262 119.070 0.093 0.000 2.755 293 H HA 0.384 4.931 4.556 -0.016 0.000 0.273 293 H C 0.473 175.856 175.328 0.093 0.000 1.055 293 H CA -0.121 55.969 56.048 0.070 0.000 1.191 293 H CB 0.764 30.559 29.762 0.056 0.000 1.536 293 H HN -0.030 nan 8.280 nan 0.000 0.529 294 A N 1.180 124.129 122.820 0.216 0.000 2.401 294 A HA 0.081 4.391 4.320 -0.016 0.000 0.259 294 A C 0.766 178.375 177.584 0.042 0.000 1.103 294 A CA -0.308 51.804 52.037 0.126 0.000 0.789 294 A CB 0.532 19.614 19.000 0.138 0.000 1.035 294 A HN 0.182 nan 8.150 nan 0.000 0.491 295 D N 0.558 120.858 120.400 -0.166 0.000 2.249 295 D HA 0.082 4.713 4.640 -0.016 0.000 0.205 295 D C 0.132 176.360 176.300 -0.120 0.000 0.962 295 D CA 1.242 55.092 54.000 -0.251 0.000 0.860 295 D CB 0.641 40.957 40.800 -0.806 0.000 0.955 295 D HN 0.278 nan 8.370 nan 0.000 0.505 296 V N 0.524 120.345 119.914 -0.156 0.000 3.048 296 V HA 0.321 4.432 4.120 -0.016 0.000 0.303 296 V C -1.593 174.298 176.094 -0.338 0.000 1.214 296 V CA -0.677 61.509 62.300 -0.190 0.000 0.984 296 V CB 2.654 34.387 31.823 -0.150 0.000 1.054 296 V HN -0.260 nan 8.190 nan 0.000 0.430 297 V N 6.151 125.774 119.914 -0.485 0.000 2.540 297 V HA 0.592 4.702 4.120 -0.016 0.000 0.302 297 V C -1.064 174.689 176.094 -0.569 0.000 1.035 297 V CA -0.451 61.575 62.300 -0.457 0.000 0.873 297 V CB 1.682 33.200 31.823 -0.508 0.000 0.992 297 V HN 0.696 nan 8.190 nan 0.000 0.428 298 F N 2.538 122.378 119.950 -0.182 0.000 2.347 298 F HA 0.656 5.173 4.527 -0.016 0.000 0.366 298 F C 0.907 176.364 175.800 -0.572 0.000 1.107 298 F CA -0.750 57.077 58.000 -0.289 0.000 1.058 298 F CB 1.685 40.591 39.000 -0.155 0.000 1.236 298 F HN 0.544 nan 8.300 nan 0.000 0.456 299 G N 3.751 112.235 108.800 -0.527 0.000 2.404 299 G HA2 0.449 4.399 3.960 -0.016 0.000 0.316 299 G HA3 0.449 4.399 3.960 -0.016 0.000 0.316 299 G C -1.089 173.429 174.900 -0.637 0.000 1.074 299 G CA -0.264 44.207 45.100 -1.049 0.000 0.989 299 G HN 0.358 nan 8.290 nan 0.000 0.430 300 F N 2.203 121.723 119.950 -0.717 0.000 2.421 300 F HA 0.428 4.945 4.527 -0.015 0.000 0.358 300 F C 0.063 175.489 175.800 -0.623 0.000 1.115 300 F CA -0.263 57.459 58.000 -0.462 0.000 1.160 300 F CB 0.943 39.723 39.000 -0.366 0.000 1.123 300 F HN 0.363 nan 8.300 nan 0.000 0.508 301 Y N 0.956 120.976 120.300 -0.468 0.000 2.528 301 Y HA 0.528 5.068 4.550 -0.016 0.000 0.335 301 Y C 0.180 175.801 175.900 -0.465 0.000 1.093 301 Y CA -0.729 56.986 58.100 -0.641 0.000 1.134 301 Y CB 2.175 39.743 38.460 -1.487 0.000 1.253 301 Y HN 0.432 nan 8.280 nan 0.000 0.478 302 S N -0.564 115.062 115.700 -0.124 0.000 2.536 302 S HA 0.257 4.717 4.470 -0.016 0.000 0.298 302 S C 0.578 175.204 174.600 0.042 0.000 1.083 302 S CA -0.232 57.953 58.200 -0.026 0.000 0.995 302 S CB 0.996 64.182 63.200 -0.022 0.000 1.058 302 S HN 0.798 nan 8.310 nan 0.000 0.488 303 T N 0.984 115.600 114.554 0.104 0.000 3.160 303 T HA 0.186 4.526 4.350 -0.016 0.000 0.257 303 T C 0.488 175.226 174.700 0.064 0.000 1.147 303 T CA 0.274 62.444 62.100 0.116 0.000 1.064 303 T CB -0.506 68.439 68.868 0.127 0.000 0.949 303 T HN 0.554 nan 8.240 nan 0.000 0.526 304 K N 0.822 121.237 120.400 0.025 0.000 2.440 304 K HA 0.385 4.695 4.320 -0.016 0.000 0.270 304 K C -0.354 176.199 176.600 -0.077 0.000 0.980 304 K CA 0.205 56.491 56.287 -0.002 0.000 0.953 304 K CB 0.400 32.883 32.500 -0.028 0.000 0.925 304 K HN 0.343 nan 8.250 nan 0.000 0.497 305 I N 2.400 122.967 120.570 -0.005 0.000 2.512 305 I HA 0.121 4.281 4.170 -0.016 0.000 0.287 305 I C -0.218 176.016 176.117 0.195 0.000 1.069 305 I CA -0.464 60.847 61.300 0.017 0.000 1.056 305 I CB 1.309 39.351 38.000 0.070 0.000 1.229 305 I HN 0.543 nan 8.210 nan 0.000 0.429 306 F N 2.925 122.923 119.950 0.080 0.000 2.678 306 F HA 0.292 4.810 4.527 -0.015 0.000 0.291 306 F C 1.875 177.720 175.800 0.074 0.000 1.123 306 F CA 0.307 58.358 58.000 0.086 0.000 1.395 306 F CB -0.249 38.804 39.000 0.089 0.000 1.121 306 F HN 0.725 nan 8.300 nan 0.000 0.592 307 G N 0.079 109.018 108.800 0.231 0.000 4.655 307 G HA2 -0.310 3.641 3.960 -0.016 0.000 0.220 307 G HA3 -0.310 3.641 3.960 -0.016 0.000 0.220 307 G C 0.479 175.456 174.900 0.130 0.000 1.403 307 G CA 0.574 45.759 45.100 0.141 0.000 0.931 307 G HN 0.293 nan 8.290 nan 0.000 0.654 308 K N 0.177 120.667 120.400 0.149 0.000 2.385 308 K HA 0.832 5.142 4.320 -0.016 0.000 0.248 308 K C 0.342 177.055 176.600 0.189 0.000 0.955 308 K CA 0.312 56.677 56.287 0.131 0.000 0.816 308 K CB 1.501 34.050 32.500 0.082 0.000 1.250 308 K HN 2.261 nan 8.250 nan 0.000 0.434 309 G N -0.025 108.871 108.800 0.159 0.000 2.327 309 G HA2 0.303 4.254 3.960 -0.016 0.000 0.291 309 G HA3 0.303 4.254 3.960 -0.016 0.000 0.291 309 G C -2.107 172.864 174.900 0.119 0.000 1.290 309 G CA -0.923 44.276 45.100 0.165 0.000 0.857 309 G HN 0.602 nan 8.290 nan 0.000 0.520 310 L N 1.817 123.103 121.223 0.104 0.000 2.278 310 L HA 0.486 4.817 4.340 -0.016 0.000 0.287 310 L C -0.153 176.750 176.870 0.055 0.000 1.072 310 L CA -0.770 54.109 54.840 0.066 0.000 0.819 310 L CB 0.294 42.378 42.059 0.042 0.000 1.176 310 L HN 0.451 nan 8.230 nan 0.000 0.435 311 D N 3.391 123.816 120.400 0.042 0.000 2.399 311 D HA 0.024 4.654 4.640 -0.016 0.000 0.241 311 D C 1.401 177.665 176.300 -0.060 0.000 1.133 311 D CA -0.080 53.928 54.000 0.012 0.000 0.890 311 D CB 1.633 42.463 40.800 0.050 0.000 1.201 311 D HN 0.415 nan 8.370 nan 0.000 0.432 312 V N 1.269 121.058 119.914 -0.208 0.000 2.332 312 V HA -0.231 3.879 4.120 -0.016 0.000 0.248 312 V C 1.029 176.784 176.094 -0.565 0.000 1.055 312 V CA 1.480 63.450 62.300 -0.551 0.000 1.038 312 V CB -0.413 30.700 31.823 -1.184 0.000 0.651 312 V HN 0.421 nan 8.190 nan 0.000 0.450 313 F N -0.001 119.918 119.950 -0.052 0.000 2.627 313 F HA 0.294 4.811 4.527 -0.016 0.000 0.329 313 F C 1.610 177.462 175.800 0.087 0.000 1.378 313 F CA -0.073 57.935 58.000 0.013 0.000 1.134 313 F CB 0.249 39.185 39.000 -0.105 0.000 1.229 313 F HN 0.042 nan 8.300 nan 0.000 0.537 314 S N -1.090 114.723 115.700 0.188 0.000 2.447 314 S HA -0.069 4.391 4.470 -0.016 0.000 0.233 314 S C 2.112 176.811 174.600 0.166 0.000 1.006 314 S CA 1.087 59.376 58.200 0.149 0.000 0.957 314 S CB -0.355 62.899 63.200 0.091 0.000 0.773 314 S HN 0.488 nan 8.310 nan 0.000 0.507 315 G N -0.808 108.114 108.800 0.203 0.000 2.880 315 G HA2 0.151 4.101 3.960 -0.016 0.000 0.209 315 G HA3 0.151 4.101 3.960 -0.016 0.000 0.209 315 G C 0.147 175.180 174.900 0.222 0.000 1.157 315 G CA -0.196 45.014 45.100 0.182 0.000 0.779 315 G HN 0.519 nan 8.290 nan 0.000 0.539 316 Y N -0.442 119.933 120.300 0.124 0.000 2.326 316 Y HA 0.629 5.170 4.550 -0.015 0.000 0.324 316 Y C -0.575 175.356 175.900 0.051 0.000 1.291 316 Y CA -0.999 57.148 58.100 0.078 0.000 1.348 316 Y CB 1.509 40.010 38.460 0.068 0.000 1.294 316 Y HN -0.023 nan 8.280 nan 0.000 0.525 317 L N 2.890 124.024 121.223 -0.148 0.000 2.543 317 L HA 0.536 4.867 4.340 -0.016 0.000 0.265 317 L C -1.053 175.726 176.870 -0.151 0.000 0.945 317 L CA 0.040 54.846 54.840 -0.057 0.000 0.869 317 L CB 1.843 43.869 42.059 -0.056 0.000 1.294 317 L HN 0.635 nan 8.230 nan 0.000 0.405 318 S N 2.013 117.718 115.700 0.008 0.000 2.840 318 S HA 0.925 5.386 4.470 -0.016 0.000 0.307 318 S C -1.969 172.647 174.600 0.027 0.000 1.180 318 S CA 0.069 58.273 58.200 0.007 0.000 0.846 318 S CB 1.480 64.749 63.200 0.114 0.000 1.233 318 S HN 0.881 nan 8.310 nan 0.000 0.548 319 D N -1.180 119.235 120.400 0.024 0.000 2.643 319 D HA 0.275 4.906 4.640 -0.016 0.000 0.283 319 D C 1.015 177.328 176.300 0.022 0.000 1.242 319 D CA -0.119 53.894 54.000 0.022 0.000 0.863 319 D CB 0.325 41.130 40.800 0.007 0.000 1.382 319 D HN 0.609 nan 8.370 nan 0.000 0.444 320 V N -1.228 118.698 119.914 0.019 0.000 2.688 320 V HA -0.151 3.959 4.120 -0.016 0.000 0.256 320 V C 1.684 177.783 176.094 0.010 0.000 1.084 320 V CA 2.284 64.594 62.300 0.016 0.000 1.103 320 V CB -1.336 30.495 31.823 0.013 0.000 0.688 320 V HN 0.685 nan 8.190 nan 0.000 0.480 321 S N -0.362 115.341 115.700 0.004 0.000 2.522 321 S HA 0.155 4.615 4.470 -0.016 0.000 0.227 321 S C 0.702 175.299 174.600 -0.005 0.000 0.986 321 S CA 0.307 58.506 58.200 -0.002 0.000 0.929 321 S CB -0.604 62.592 63.200 -0.006 0.000 0.769 321 S HN 0.453 nan 8.310 nan 0.000 0.529 322 V N 4.664 124.577 119.914 -0.001 0.000 2.461 322 V HA 0.369 4.480 4.120 -0.016 0.000 0.275 322 V C -1.897 174.195 176.094 -0.004 0.000 1.047 322 V CA -1.885 60.412 62.300 -0.005 0.000 0.955 322 V CB 0.535 32.359 31.823 0.002 0.000 0.988 322 V HN 0.355 nan 8.190 nan 0.000 0.471 323 P HA 0.312 nan 4.420 nan 0.000 0.274 323 P C -2.716 174.570 177.300 -0.024 0.000 1.246 323 P CA -1.668 61.421 63.100 -0.018 0.000 0.795 323 P CB -0.253 31.430 31.700 -0.027 0.000 1.006 324 P HA 0.154 nan 4.420 nan 0.000 0.271 324 P C 0.245 177.493 177.300 -0.086 0.000 1.216 324 P CA -0.021 63.072 63.100 -0.012 0.000 0.776 324 P CB 0.479 32.193 31.700 0.023 0.000 0.881 325 K N 1.207 121.497 120.400 -0.184 0.000 2.374 325 K HA 0.250 4.560 4.320 -0.016 0.000 0.196 325 K C 0.016 176.166 176.600 -0.749 0.000 1.023 325 K CA 0.215 56.220 56.287 -0.469 0.000 1.103 325 K CB -0.018 32.112 32.500 -0.617 0.000 0.848 325 K HN 0.419 nan 8.250 nan 0.000 0.528 326 F N 0.587 120.517 119.950 -0.033 0.000 2.563 326 F HA 0.252 4.769 4.527 -0.016 0.000 0.316 326 F C 0.223 176.016 175.800 -0.013 0.000 1.076 326 F CA -1.207 56.778 58.000 -0.026 0.000 0.921 326 F CB 1.557 40.539 39.000 -0.030 0.000 1.209 326 F HN -0.418 nan 8.300 nan 0.000 0.462 327 K N -0.075 120.437 120.400 0.185 0.000 2.156 327 K HA 0.827 5.138 4.320 -0.016 0.000 0.254 327 K C -1.061 175.605 176.600 0.110 0.000 0.950 327 K CA -0.929 55.427 56.287 0.115 0.000 0.849 327 K CB 1.355 33.896 32.500 0.069 0.000 1.100 327 K HN 0.478 nan 8.250 nan 0.000 0.434 328 V N 2.843 122.803 119.914 0.077 0.000 2.508 328 V HA 0.131 4.242 4.120 -0.016 0.000 0.281 328 V C 1.403 177.530 176.094 0.054 0.000 1.041 328 V CA 0.203 62.538 62.300 0.059 0.000 1.016 328 V CB 0.848 32.699 31.823 0.046 0.000 0.984 328 V HN 0.865 nan 8.190 nan 0.000 0.478 329 V N 1.196 121.143 119.914 0.055 0.000 3.635 329 V HA 0.483 4.593 4.120 -0.016 0.000 0.266 329 V C 0.393 176.523 176.094 0.061 0.000 1.316 329 V CA 0.383 62.718 62.300 0.059 0.000 1.060 329 V CB 0.078 31.941 31.823 0.066 0.000 0.820 329 V HN 0.786 nan 8.190 nan 0.000 0.447 330 N N -0.941 117.797 118.700 0.064 0.000 2.636 330 N HA 0.566 5.297 4.740 -0.016 0.000 0.261 330 N C -1.793 173.760 175.510 0.073 0.000 1.195 330 N CA -0.122 52.969 53.050 0.069 0.000 0.902 330 N CB 2.480 41.015 38.487 0.080 0.000 1.627 330 N HN 0.005 nan 8.380 nan 0.000 0.491 331 V N 1.485 121.448 119.914 0.082 0.000 2.709 331 V HA 0.602 4.713 4.120 -0.016 0.000 0.308 331 V C -0.572 175.606 176.094 0.140 0.000 1.062 331 V CA -0.658 61.709 62.300 0.113 0.000 0.901 331 V CB 1.856 33.741 31.823 0.103 0.000 1.003 331 V HN 0.664 nan 8.190 nan 0.000 0.425 332 E N 3.180 123.476 120.200 0.159 0.000 2.343 332 E HA 0.785 5.126 4.350 -0.016 0.000 0.270 332 E C -1.634 175.144 176.600 0.297 0.000 0.895 332 E CA -0.613 55.875 56.400 0.146 0.000 0.767 332 E CB 3.091 32.823 29.700 0.054 0.000 1.248 332 E HN 0.607 nan 8.360 nan 0.000 0.440 333 F N -1.224 118.789 119.950 0.105 0.000 2.645 333 F HA 0.789 5.307 4.527 -0.016 0.000 0.310 333 F C -0.896 174.981 175.800 0.128 0.000 1.102 333 F CA -0.927 57.161 58.000 0.146 0.000 0.952 333 F CB 1.977 41.061 39.000 0.139 0.000 1.326 333 F HN 0.288 nan 8.300 nan 0.000 0.456 334 S N 1.710 117.596 115.700 0.311 0.000 2.592 334 S HA 0.521 4.982 4.470 -0.016 0.000 0.275 334 S C -0.744 174.004 174.600 0.246 0.000 1.169 334 S CA -0.223 58.091 58.200 0.190 0.000 0.958 334 S CB 0.796 64.082 63.200 0.143 0.000 1.095 334 S HN 0.977 nan 8.310 nan 0.000 0.471 335 D N 2.620 123.153 120.400 0.223 0.000 4.072 335 D HA -0.173 4.457 4.640 -0.016 0.000 0.146 335 D C 0.572 176.989 176.300 0.194 0.000 0.777 335 D CA 2.054 56.160 54.000 0.177 0.000 1.099 335 D CB -1.363 39.512 40.800 0.126 0.000 0.497 335 D HN 0.554 nan 8.370 nan 0.000 0.483 336 S N 1.328 117.128 115.700 0.167 0.000 2.582 336 S HA 0.249 4.710 4.470 -0.016 0.000 0.234 336 S C -0.068 174.645 174.600 0.188 0.000 0.961 336 S CA -0.071 58.225 58.200 0.160 0.000 0.953 336 S CB 0.465 63.734 63.200 0.115 0.000 0.800 336 S HN 0.201 nan 8.310 nan 0.000 0.471 337 E N 0.581 120.922 120.200 0.236 0.000 2.367 337 E HA 0.616 4.957 4.350 -0.016 0.000 0.273 337 E C -1.224 175.591 176.600 0.358 0.000 0.903 337 E CA -0.923 55.602 56.400 0.207 0.000 0.764 337 E CB 2.053 31.847 29.700 0.157 0.000 1.252 337 E HN 0.292 nan 8.360 nan 0.000 0.446 338 F N 0.135 120.192 119.950 0.178 0.000 2.626 338 F HA 0.730 5.248 4.527 -0.016 0.000 0.311 338 F C -1.920 173.927 175.800 0.078 0.000 1.088 338 F CA -1.397 56.697 58.000 0.157 0.000 0.949 338 F CB 0.999 40.072 39.000 0.121 0.000 1.322 338 F HN 0.304 nan 8.300 nan 0.000 0.461 339 L N 3.197 124.509 121.223 0.148 0.000 2.381 339 L HA 0.825 5.155 4.340 -0.016 0.000 0.274 339 L C -1.714 175.165 176.870 0.015 0.000 0.988 339 L CA -0.764 53.964 54.840 -0.186 0.000 0.824 339 L CB 1.954 43.742 42.059 -0.451 0.000 1.263 339 L HN 0.637 nan 8.230 nan 0.000 0.410 340 V N 4.780 124.702 119.914 0.015 0.000 2.448 340 V HA 0.541 4.652 4.120 -0.016 0.000 0.295 340 V C 0.064 176.164 176.094 0.010 0.000 1.025 340 V CA -0.604 61.742 62.300 0.077 0.000 0.859 340 V CB 1.366 33.283 31.823 0.158 0.000 0.988 340 V HN 0.876 nan 8.190 nan 0.000 0.431 344 P HA 0.110 nan 4.420 nan 0.000 0.266 344 P C 0.172 177.433 177.300 -0.064 0.000 1.195 344 P CA -0.216 62.850 63.100 -0.056 0.000 0.768 344 P CB 0.430 32.092 31.700 -0.064 0.000 0.838 345 C N 0.000 119.211 119.300 -0.149 0.000 2.653 345 C HA 0.000 4.451 4.460 -0.016 0.000 0.325 345 C CA 0.000 58.968 59.018 -0.084 0.000 1.963 345 C CB 0.000 27.679 27.740 -0.102 0.000 2.134 345 C HN 0.000 nan 8.230 nan 0.000 0.568