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 3hah_1_A DATA FIRST_RESID 16 DATA SEQUENCE TDSFWEVGNY KRTVKRIDDG HRLCNDLMNC VQERAKIEKA YGQQLTDWAK DATA SEQUENCE RWRQLIEKGP QYGSLERAWG AIMTEADKVS ELHQEVKNNL LNEDLEKVKN DATA SEQUENCE WQKDAYHKQI MGGFKETKEA EDGFRKAQKP WAKKMKELEA AKKAYHLACK DATA SEQUENCE EEKLAMXXXX XXXXXXXXXX XXXXXXQDKV DKCKQDVQKT QEKYEKVLED DATA SEQUENCE VGKTTPQYME NMEQVFEQCQ QFEEKRLVFL KEVLLDIKRH LNLAENSSYI DATA SEQUENCE HVYRELEQAI RGADAQEDLR WFRSTSGPGM PMNWPQFEE 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.727 174.700 0.044 0.000 1.109 16 T CA 0.000 62.135 62.100 0.059 0.000 1.349 16 T CB 0.000 68.894 68.868 0.044 0.000 0.612 17 D N 0.005 120.432 120.400 0.046 0.000 2.527 17 D HA 0.208 4.849 4.640 0.001 0.000 0.224 17 D C 0.666 176.989 176.300 0.039 0.000 1.217 17 D CA -0.253 53.765 54.000 0.029 0.000 0.819 17 D CB 0.195 41.008 40.800 0.022 0.000 1.061 17 D HN 0.310 nan 8.370 nan 0.000 0.515 18 S N 0.074 115.818 115.700 0.074 0.000 2.562 18 S HA 0.095 4.566 4.470 0.001 0.000 0.281 18 S C 0.991 175.634 174.600 0.072 0.000 1.333 18 S CA -0.697 57.568 58.200 0.107 0.000 1.052 18 S CB 0.211 63.525 63.200 0.190 0.000 0.884 18 S HN 0.177 nan 8.310 nan 0.000 0.506 19 F N 4.202 124.050 119.950 -0.171 0.000 2.147 19 F HA -0.136 4.391 4.527 0.000 0.000 0.301 19 F C 1.261 176.878 175.800 -0.306 0.000 1.084 19 F CA 1.801 59.592 58.000 -0.348 0.000 1.268 19 F CB -0.334 38.285 39.000 -0.635 0.000 1.009 19 F HN 0.753 nan 8.300 nan 0.000 0.486 20 W N 0.995 122.326 121.300 0.052 0.000 2.467 20 W HA -0.029 4.631 4.660 0.001 0.000 0.275 20 W C 1.298 177.856 176.519 0.064 0.000 1.239 20 W CA 0.036 57.378 57.345 -0.005 0.000 1.266 20 W CB -0.336 29.170 29.460 0.077 0.000 1.112 20 W HN -0.204 nan 8.180 nan 0.000 0.576 21 E N 0.646 121.002 120.200 0.260 0.000 2.458 21 E HA -0.041 4.310 4.350 0.001 0.000 0.264 21 E C 0.068 176.759 176.600 0.151 0.000 1.097 21 E CA 0.171 56.697 56.400 0.211 0.000 0.973 21 E CB 0.803 30.576 29.700 0.122 0.000 0.963 21 E HN -0.244 nan 8.360 nan 0.000 0.451 22 V N 1.670 121.693 119.914 0.182 0.000 2.479 22 V HA 0.240 4.360 4.120 0.001 0.000 0.281 22 V C 1.443 177.577 176.094 0.066 0.000 1.031 22 V CA 1.258 63.664 62.300 0.177 0.000 1.038 22 V CB 0.292 32.216 31.823 0.169 0.000 0.981 22 V HN 0.964 nan 8.190 nan 0.000 0.478 23 G N 4.839 113.681 108.800 0.069 0.000 2.179 23 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 23 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 23 G C 0.631 175.261 174.900 -0.450 0.000 0.977 23 G CA 0.314 45.305 45.100 -0.182 0.000 0.641 23 G HN 0.653 nan 8.290 nan 0.000 0.533 24 N N 0.038 118.548 118.700 -0.317 0.000 2.461 24 N HA 0.115 4.855 4.740 0.001 0.000 0.188 24 N C 1.629 176.882 175.510 -0.428 0.000 1.134 24 N CA 0.946 53.801 53.050 -0.325 0.000 0.878 24 N CB -0.410 37.964 38.487 -0.188 0.000 0.972 24 N HN 0.812 nan 8.380 nan 0.000 0.456 25 Y N -0.011 119.953 120.300 -0.560 0.000 2.497 25 Y HA 0.097 4.648 4.550 0.001 0.000 0.292 25 Y C 2.055 177.754 175.900 -0.334 0.000 1.137 25 Y CA 0.435 58.092 58.100 -0.739 0.000 1.285 25 Y CB -0.266 37.382 38.460 -1.352 0.000 0.991 25 Y HN -0.156 nan 8.280 nan 0.000 0.556 26 K N 1.326 121.302 120.400 -0.707 0.000 2.097 26 K HA -0.309 4.011 4.320 0.001 0.000 0.214 26 K C 2.158 178.705 176.600 -0.088 0.000 1.052 26 K CA 2.518 58.569 56.287 -0.394 0.000 0.932 26 K CB -0.193 32.075 32.500 -0.386 0.000 0.716 26 K HN 0.434 nan 8.250 nan 0.000 0.455 27 R N -0.654 119.813 120.500 -0.054 0.000 2.105 27 R HA -0.095 4.246 4.340 0.001 0.000 0.239 27 R C 2.279 178.648 176.300 0.114 0.000 1.135 27 R CA 1.798 57.919 56.100 0.034 0.000 0.967 27 R CB -0.354 29.969 30.300 0.038 0.000 0.861 27 R HN 0.280 nan 8.270 nan 0.000 0.442 28 T N 0.403 115.059 114.554 0.170 0.000 2.915 28 T HA -0.046 4.304 4.350 0.001 0.000 0.269 28 T C 1.890 176.770 174.700 0.299 0.000 1.071 28 T CA 0.930 63.202 62.100 0.287 0.000 1.132 28 T CB 0.059 69.198 68.868 0.452 0.000 0.878 28 T HN 0.012 nan 8.240 nan 0.000 0.479 29 V N 1.453 121.539 119.914 0.286 0.000 2.407 29 V HA -0.074 4.046 4.120 0.001 0.000 0.245 29 V C 2.435 178.649 176.094 0.200 0.000 1.041 29 V CA 1.463 63.934 62.300 0.284 0.000 1.040 29 V CB -0.473 31.534 31.823 0.306 0.000 0.671 29 V HN 0.420 nan 8.190 nan 0.000 0.455 30 K N 0.996 121.487 120.400 0.151 0.000 2.044 30 K HA -0.282 4.038 4.320 0.001 0.000 0.210 30 K C 2.263 178.952 176.600 0.148 0.000 1.049 30 K CA 2.115 58.478 56.287 0.127 0.000 0.927 30 K CB -0.320 32.231 32.500 0.084 0.000 0.713 30 K HN 0.266 nan 8.250 nan 0.000 0.443 31 R N 0.548 121.141 120.500 0.157 0.000 2.174 31 R HA -0.164 4.176 4.340 0.001 0.000 0.253 31 R C 1.979 178.406 176.300 0.212 0.000 1.165 31 R CA 1.951 58.150 56.100 0.166 0.000 0.984 31 R CB -0.292 30.109 30.300 0.169 0.000 0.873 31 R HN 0.391 nan 8.270 nan 0.000 0.456 32 I N 0.012 120.725 120.570 0.238 0.000 2.235 32 I HA -0.226 3.945 4.170 0.001 0.000 0.241 32 I C 1.644 177.945 176.117 0.306 0.000 1.085 32 I CA 1.279 62.770 61.300 0.318 0.000 1.378 32 I CB -0.331 37.811 38.000 0.238 0.000 1.076 32 I HN 0.201 nan 8.210 nan 0.000 0.415 33 D N 0.959 121.503 120.400 0.240 0.000 2.144 33 D HA -0.185 4.455 4.640 0.001 0.000 0.199 33 D C 1.582 177.969 176.300 0.146 0.000 0.984 33 D CA 1.313 55.444 54.000 0.220 0.000 0.834 33 D CB -0.254 40.679 40.800 0.222 0.000 0.955 33 D HN 0.329 nan 8.370 nan 0.000 0.465 34 D N 0.518 121.003 120.400 0.142 0.000 2.097 34 D HA -0.109 4.532 4.640 0.001 0.000 0.195 34 D C 2.225 178.580 176.300 0.091 0.000 0.989 34 D CA 1.227 55.292 54.000 0.109 0.000 0.827 34 D CB -0.736 40.128 40.800 0.105 0.000 0.966 34 D HN 0.238 nan 8.370 nan 0.000 0.456 35 G N -0.004 108.882 108.800 0.143 0.000 2.475 35 G HA2 -0.332 3.628 3.960 0.001 0.000 0.220 35 G HA3 -0.332 3.628 3.960 0.001 0.000 0.220 35 G C 1.483 176.395 174.900 0.019 0.000 1.125 35 G CA 1.121 46.326 45.100 0.175 0.000 0.755 35 G HN 0.391 nan 8.290 nan 0.000 0.565 36 H N 1.798 120.619 119.070 -0.415 0.000 2.357 36 H HA -0.090 4.466 4.556 0.000 0.000 0.301 36 H C 2.750 177.931 175.328 -0.244 0.000 1.082 36 H CA 1.769 57.362 56.048 -0.758 0.000 1.342 36 H CB 0.128 29.161 29.762 -1.215 0.000 1.389 36 H HN 0.468 nan 8.280 nan 0.000 0.511 37 R N 0.669 121.138 120.500 -0.051 0.000 2.115 37 R HA -0.001 4.339 4.340 0.001 0.000 0.226 37 R C 2.424 178.694 176.300 -0.050 0.000 1.100 37 R CA 1.197 57.287 56.100 -0.017 0.000 0.980 37 R CB -0.894 29.446 30.300 0.067 0.000 0.875 37 R HN 0.302 nan 8.270 nan 0.000 0.445 38 L N 0.014 121.219 121.223 -0.030 0.000 2.201 38 L HA -0.149 4.192 4.340 0.001 0.000 0.212 38 L C 2.223 179.075 176.870 -0.030 0.000 1.105 38 L CA 0.823 55.654 54.840 -0.014 0.000 0.775 38 L CB -0.421 41.645 42.059 0.011 0.000 0.913 38 L HN 0.398 nan 8.230 nan 0.000 0.440 39 C N -0.091 119.175 119.300 -0.057 0.000 2.432 39 C HA -0.134 4.327 4.460 0.001 0.000 0.277 39 C C 2.622 177.578 174.990 -0.056 0.000 1.249 39 C CA 0.664 59.663 59.018 -0.032 0.000 1.725 39 C CB -1.037 26.690 27.740 -0.021 0.000 2.028 39 C HN 0.594 nan 8.230 nan 0.000 0.477 40 N N 1.526 120.154 118.700 -0.119 0.000 2.018 40 N HA -0.142 4.598 4.740 0.001 0.000 0.196 40 N C 1.132 176.625 175.510 -0.028 0.000 1.043 40 N CA 1.783 54.792 53.050 -0.070 0.000 0.856 40 N CB -0.868 37.579 38.487 -0.065 0.000 1.042 40 N HN 0.496 nan 8.380 nan 0.000 0.423 41 D N 0.434 120.820 120.400 -0.024 0.000 2.116 41 D HA -0.141 4.499 4.640 0.001 0.000 0.193 41 D C 2.014 178.307 176.300 -0.011 0.000 0.998 41 D CA 0.538 54.532 54.000 -0.011 0.000 0.836 41 D CB -0.451 40.344 40.800 -0.008 0.000 0.951 41 D HN 0.116 nan 8.370 nan 0.000 0.449 42 L N -0.105 121.109 121.223 -0.014 0.000 2.017 42 L HA -0.094 4.246 4.340 0.001 0.000 0.208 42 L C 2.216 179.082 176.870 -0.005 0.000 1.073 42 L CA 1.537 56.368 54.840 -0.015 0.000 0.745 42 L CB -0.492 41.555 42.059 -0.020 0.000 0.894 42 L HN 0.045 nan 8.230 nan 0.000 0.432 43 M N -0.482 119.119 119.600 0.003 0.000 2.073 43 M HA -0.299 4.181 4.480 0.001 0.000 0.258 43 M C 1.983 178.288 176.300 0.008 0.000 1.070 43 M CA 2.554 57.861 55.300 0.012 0.000 1.103 43 M CB -0.523 32.086 32.600 0.016 0.000 1.321 43 M HN 0.419 nan 8.290 nan 0.000 0.405 44 N N -0.880 117.822 118.700 0.004 0.000 2.166 44 N HA -0.182 4.559 4.740 0.001 0.000 0.186 44 N C 1.839 177.352 175.510 0.004 0.000 1.019 44 N CA 1.194 54.248 53.050 0.006 0.000 0.856 44 N CB -0.298 38.193 38.487 0.006 0.000 0.993 44 N HN 0.458 nan 8.380 nan 0.000 0.426 45 C N 0.346 119.645 119.300 -0.000 0.000 2.436 45 C HA -0.056 4.405 4.460 0.001 0.000 0.277 45 C C 2.594 177.583 174.990 -0.001 0.000 1.241 45 C CA 0.620 59.636 59.018 -0.003 0.000 1.721 45 C CB -0.964 26.770 27.740 -0.010 0.000 2.043 45 C HN 0.237 nan 8.230 nan 0.000 0.472 46 V N 0.941 120.855 119.914 -0.000 0.000 2.515 46 V HA -0.234 3.887 4.120 0.001 0.000 0.250 46 V C 2.500 178.599 176.094 0.008 0.000 1.058 46 V CA 2.407 64.709 62.300 0.003 0.000 1.064 46 V CB -0.901 30.925 31.823 0.005 0.000 0.675 46 V HN 0.767 nan 8.190 nan 0.000 0.461 47 Q N 0.100 119.906 119.800 0.010 0.000 2.049 47 Q HA -0.211 4.129 4.340 0.001 0.000 0.198 47 Q C 2.124 178.132 176.000 0.013 0.000 0.971 47 Q CA 1.873 57.684 55.803 0.012 0.000 0.833 47 Q CB -0.176 28.570 28.738 0.014 0.000 0.896 47 Q HN 0.703 nan 8.270 nan 0.000 0.434 48 E N 0.045 120.252 120.200 0.011 0.000 2.118 48 E HA -0.241 4.109 4.350 0.001 0.000 0.195 48 E C 2.095 178.703 176.600 0.013 0.000 0.992 48 E CA 1.114 57.521 56.400 0.011 0.000 0.804 48 E CB -0.071 29.633 29.700 0.007 0.000 0.741 48 E HN 0.172 nan 8.360 nan 0.000 0.458 49 R N 1.273 121.779 120.500 0.012 0.000 2.090 49 R HA -0.022 4.318 4.340 0.001 0.000 0.228 49 R C 1.996 178.312 176.300 0.027 0.000 1.110 49 R CA 1.509 57.617 56.100 0.014 0.000 0.973 49 R CB -0.613 29.692 30.300 0.009 0.000 0.869 49 R HN 0.121 nan 8.270 nan 0.000 0.440 50 A N 0.915 123.750 122.820 0.025 0.000 1.933 50 A HA -0.173 4.148 4.320 0.001 0.000 0.218 50 A C 2.123 179.731 177.584 0.040 0.000 1.175 50 A CA 1.716 53.771 52.037 0.031 0.000 0.628 50 A CB -0.571 18.440 19.000 0.019 0.000 0.814 50 A HN 0.431 nan 8.150 nan 0.000 0.444 51 K N -0.442 119.977 120.400 0.032 0.000 2.057 51 K HA -0.096 4.224 4.320 0.001 0.000 0.207 51 K C 1.795 178.421 176.600 0.043 0.000 1.049 51 K CA 1.491 57.798 56.287 0.034 0.000 0.931 51 K CB -0.292 32.224 32.500 0.025 0.000 0.714 51 K HN 0.458 nan 8.250 nan 0.000 0.440 52 I N 1.504 122.097 120.570 0.040 0.000 2.142 52 I HA -0.273 3.897 4.170 0.001 0.000 0.240 52 I C 2.331 178.493 176.117 0.076 0.000 1.078 52 I CA 1.254 62.578 61.300 0.041 0.000 1.343 52 I CB -0.157 37.854 38.000 0.018 0.000 1.046 52 I HN 0.197 nan 8.210 nan 0.000 0.405 53 E N 0.753 121.014 120.200 0.102 0.000 2.058 53 E HA -0.316 4.034 4.350 0.001 0.000 0.194 53 E C 2.067 178.775 176.600 0.181 0.000 0.997 53 E CA 1.444 57.959 56.400 0.191 0.000 0.801 53 E CB -0.473 29.345 29.700 0.195 0.000 0.746 53 E HN 0.493 nan 8.360 nan 0.000 0.450 54 K N 1.038 121.508 120.400 0.116 0.000 2.063 54 K HA -0.146 4.174 4.320 0.001 0.000 0.208 54 K C 2.121 178.770 176.600 0.082 0.000 1.048 54 K CA 1.526 57.866 56.287 0.089 0.000 0.928 54 K CB -0.135 32.400 32.500 0.059 0.000 0.713 54 K HN 0.069 nan 8.250 nan 0.000 0.442 55 A N 0.565 123.436 122.820 0.086 0.000 1.858 55 A HA -0.192 4.128 4.320 0.001 0.000 0.216 55 A C 2.116 179.764 177.584 0.107 0.000 1.190 55 A CA 1.489 53.574 52.037 0.079 0.000 0.617 55 A CB -1.151 17.890 19.000 0.068 0.000 0.827 55 A HN 0.579 nan 8.150 nan 0.000 0.443 56 Y N 1.081 121.355 120.300 -0.043 0.000 2.069 56 Y HA -0.229 4.321 4.550 0.001 0.000 0.278 56 Y C 2.532 178.390 175.900 -0.070 0.000 1.175 56 Y CA 1.516 59.556 58.100 -0.100 0.000 1.134 56 Y CB -1.091 37.236 38.460 -0.221 0.000 0.965 56 Y HN 0.232 nan 8.280 nan 0.000 0.498 57 G N -0.211 108.559 108.800 -0.050 0.000 2.513 57 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 57 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 57 G C 1.599 176.466 174.900 -0.054 0.000 1.160 57 G CA 1.183 46.236 45.100 -0.079 0.000 0.767 57 G HN 0.422 nan 8.290 nan 0.000 0.571 58 Q N -0.213 119.586 119.800 -0.001 0.000 2.083 58 Q HA -0.028 4.312 4.340 0.001 0.000 0.198 58 Q C 2.797 178.812 176.000 0.026 0.000 0.969 58 Q CA 1.061 56.875 55.803 0.018 0.000 0.838 58 Q CB -0.277 28.480 28.738 0.031 0.000 0.900 58 Q HN 0.641 nan 8.270 nan 0.000 0.436 59 Q N 0.048 119.862 119.800 0.023 0.000 2.124 59 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 59 Q C 2.280 178.322 176.000 0.069 0.000 0.977 59 Q CA 0.784 56.620 55.803 0.054 0.000 0.850 59 Q CB 0.009 28.783 28.738 0.060 0.000 0.901 59 Q HN 0.336 nan 8.270 nan 0.000 0.429 60 L N -0.249 120.949 121.223 -0.042 0.000 2.027 60 L HA -0.185 4.155 4.340 0.001 0.000 0.206 60 L C 2.480 179.437 176.870 0.144 0.000 1.074 60 L CA 1.226 56.063 54.840 -0.005 0.000 0.745 60 L CB -0.601 41.317 42.059 -0.236 0.000 0.898 60 L HN 0.215 nan 8.230 nan 0.000 0.433 61 T N -0.684 113.909 114.554 0.064 0.000 2.684 61 T HA -0.209 4.141 4.350 0.001 0.000 0.267 61 T C 1.435 176.194 174.700 0.097 0.000 1.036 61 T CA 1.752 63.894 62.100 0.070 0.000 1.148 61 T CB -0.252 68.636 68.868 0.034 0.000 0.863 61 T HN 0.324 nan 8.240 nan 0.000 0.436 62 D N -0.343 120.123 120.400 0.109 0.000 2.117 62 D HA -0.073 4.567 4.640 0.001 0.000 0.197 62 D C 1.574 177.976 176.300 0.170 0.000 0.987 62 D CA 0.714 54.778 54.000 0.105 0.000 0.829 62 D CB -0.439 40.419 40.800 0.097 0.000 0.961 62 D HN 0.521 nan 8.370 nan 0.000 0.460 63 W N 1.990 123.332 121.300 0.069 0.000 2.338 63 W HA -0.151 4.510 4.660 0.001 0.000 0.304 63 W C 2.352 178.994 176.519 0.204 0.000 1.212 63 W CA 2.386 59.835 57.345 0.174 0.000 1.264 63 W CB -0.344 29.216 29.460 0.167 0.000 1.142 63 W HN -0.036 nan 8.180 nan 0.000 0.512 64 A N 0.241 123.188 122.820 0.211 0.000 1.972 64 A HA -0.209 4.111 4.320 0.001 0.000 0.219 64 A C 2.010 179.534 177.584 -0.101 0.000 1.169 64 A CA 2.032 54.060 52.037 -0.016 0.000 0.635 64 A CB -0.856 18.202 19.000 0.096 0.000 0.810 64 A HN 0.440 nan 8.150 nan 0.000 0.446 65 K N 0.059 120.426 120.400 -0.055 0.000 2.021 65 K HA -0.156 4.164 4.320 0.001 0.000 0.205 65 K C 2.348 178.850 176.600 -0.164 0.000 1.047 65 K CA 1.183 57.416 56.287 -0.089 0.000 0.943 65 K CB -0.313 32.156 32.500 -0.052 0.000 0.725 65 K HN 0.454 nan 8.250 nan 0.000 0.439 66 R N -0.323 120.058 120.500 -0.198 0.000 2.096 66 R HA -0.188 4.152 4.340 0.001 0.000 0.240 66 R C 1.840 177.820 176.300 -0.534 0.000 1.139 66 R CA 2.262 58.145 56.100 -0.361 0.000 0.952 66 R CB -0.840 29.225 30.300 -0.392 0.000 0.854 66 R HN 0.364 nan 8.270 nan 0.000 0.436 67 W N 0.526 121.571 121.300 -0.425 0.000 2.436 67 W HA 0.143 4.803 4.660 -0.000 0.000 0.284 67 W C 2.733 178.957 176.519 -0.491 0.000 1.225 67 W CA 0.723 57.752 57.345 -0.527 0.000 1.271 67 W CB -0.062 28.891 29.460 -0.846 0.000 1.114 67 W HN 0.127 nan 8.180 nan 0.000 0.559 68 R N 0.369 120.738 120.500 -0.218 0.000 2.105 68 R HA -0.211 4.130 4.340 0.001 0.000 0.239 68 R C 2.250 178.423 176.300 -0.210 0.000 1.135 68 R CA 1.499 57.468 56.100 -0.217 0.000 0.967 68 R CB -0.324 29.880 30.300 -0.161 0.000 0.861 68 R HN 0.180 nan 8.270 nan 0.000 0.442 69 Q N 0.375 120.049 119.800 -0.211 0.000 2.016 69 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 69 Q C 2.297 178.171 176.000 -0.211 0.000 0.978 69 Q CA 1.342 57.029 55.803 -0.193 0.000 0.833 69 Q CB -0.149 28.471 28.738 -0.195 0.000 0.895 69 Q HN 0.404 nan 8.270 nan 0.000 0.427 70 L N 0.301 121.352 121.223 -0.287 0.000 2.079 70 L HA -0.218 4.123 4.340 0.001 0.000 0.210 70 L C 2.406 179.158 176.870 -0.196 0.000 1.081 70 L CA 0.996 55.674 54.840 -0.270 0.000 0.752 70 L CB -0.418 41.358 42.059 -0.473 0.000 0.896 70 L HN 0.224 nan 8.230 nan 0.000 0.433 71 I N -0.662 119.737 120.570 -0.285 0.000 2.406 71 I HA -0.218 3.952 4.170 0.001 0.000 0.249 71 I C 2.530 178.514 176.117 -0.222 0.000 1.122 71 I CA 0.719 61.772 61.300 -0.412 0.000 1.431 71 I CB -0.062 37.490 38.000 -0.746 0.000 1.087 71 I HN 0.221 nan 8.210 nan 0.000 0.424 72 E N 1.735 121.828 120.200 -0.180 0.000 2.038 72 E HA -0.238 4.112 4.350 0.001 0.000 0.195 72 E C 1.942 178.507 176.600 -0.059 0.000 1.000 72 E CA 1.652 57.988 56.400 -0.106 0.000 0.803 72 E CB 0.043 29.683 29.700 -0.101 0.000 0.750 72 E HN 0.242 nan 8.360 nan 0.000 0.448 73 K N -0.178 120.181 120.400 -0.068 0.000 2.486 73 K HA 0.115 4.435 4.320 0.001 0.000 0.194 73 K C 0.823 177.422 176.600 -0.001 0.000 1.033 73 K CA 0.276 56.543 56.287 -0.034 0.000 1.004 73 K CB 0.342 32.811 32.500 -0.052 0.000 0.798 73 K HN 0.138 nan 8.250 nan 0.000 0.495 74 G N 1.631 110.430 108.800 -0.001 0.000 2.653 74 G HA2 0.088 4.049 3.960 0.001 0.000 0.265 74 G HA3 0.088 4.049 3.960 0.001 0.000 0.265 74 G C -1.887 173.079 174.900 0.111 0.000 1.237 74 G CA -0.952 44.183 45.100 0.059 0.000 0.946 74 G HN -0.036 nan 8.290 nan 0.000 0.522 75 P HA 0.109 nan 4.420 nan 0.000 0.253 75 P C 0.136 177.617 177.300 0.301 0.000 1.260 75 P CA 0.098 63.322 63.100 0.207 0.000 0.800 75 P CB 0.397 32.204 31.700 0.178 0.000 1.162 76 Q N 1.572 121.524 119.800 0.254 0.000 2.279 76 Q HA 0.305 4.645 4.340 0.001 0.000 0.256 76 Q C -0.802 175.316 176.000 0.197 0.000 0.937 76 Q CA -0.501 55.434 55.803 0.221 0.000 0.933 76 Q CB 0.043 28.938 28.738 0.262 0.000 1.189 76 Q HN 0.225 nan 8.270 nan 0.000 0.417 77 Y N 1.899 122.266 120.300 0.112 0.000 2.634 77 Y HA 0.884 5.434 4.550 0.001 0.000 0.340 77 Y C 0.618 176.478 175.900 -0.068 0.000 1.058 77 Y CA -0.766 57.361 58.100 0.045 0.000 1.081 77 Y CB 0.549 39.158 38.460 0.249 0.000 1.295 77 Y HN 0.854 nan 8.280 nan 0.000 0.487 78 G N 0.733 109.415 108.800 -0.197 0.000 2.601 78 G HA2 -0.306 3.655 3.960 0.001 0.000 0.252 78 G HA3 -0.306 3.655 3.960 0.001 0.000 0.252 78 G C 0.752 175.528 174.900 -0.207 0.000 1.294 78 G CA 0.195 45.114 45.100 -0.301 0.000 0.912 78 G HN 1.021 nan 8.290 nan 0.000 0.574 79 S N -0.681 114.926 115.700 -0.154 0.000 2.368 79 S HA -0.176 4.295 4.470 0.001 0.000 0.226 79 S C 2.645 177.197 174.600 -0.081 0.000 1.044 79 S CA 2.266 60.407 58.200 -0.097 0.000 1.062 79 S CB -0.366 62.798 63.200 -0.061 0.000 0.931 79 S HN 0.610 nan 8.310 nan 0.000 0.440 80 L N 1.229 122.386 121.223 -0.109 0.000 2.201 80 L HA -0.062 4.278 4.340 0.001 0.000 0.212 80 L C 2.465 179.346 176.870 0.017 0.000 1.105 80 L CA 1.223 56.024 54.840 -0.065 0.000 0.775 80 L CB -0.364 41.626 42.059 -0.115 0.000 0.913 80 L HN 0.364 nan 8.230 nan 0.000 0.440 81 E N -0.005 120.180 120.200 -0.026 0.000 2.047 81 E HA -0.225 4.126 4.350 0.001 0.000 0.191 81 E C 2.340 178.947 176.600 0.013 0.000 0.987 81 E CA 0.936 57.354 56.400 0.030 0.000 0.799 81 E CB 0.084 29.767 29.700 -0.029 0.000 0.752 81 E HN 0.385 nan 8.360 nan 0.000 0.449 82 R N 0.066 120.548 120.500 -0.030 0.000 2.105 82 R HA -0.141 4.200 4.340 0.001 0.000 0.239 82 R C 2.376 178.681 176.300 0.009 0.000 1.135 82 R CA 1.267 57.349 56.100 -0.030 0.000 0.967 82 R CB -0.278 29.993 30.300 -0.049 0.000 0.861 82 R HN 0.181 nan 8.270 nan 0.000 0.442 83 A N 0.446 123.286 122.820 0.033 0.000 1.873 83 A HA -0.192 4.129 4.320 0.001 0.000 0.215 83 A C 1.821 179.489 177.584 0.141 0.000 1.186 83 A CA 1.066 53.137 52.037 0.057 0.000 0.616 83 A CB -0.842 18.178 19.000 0.033 0.000 0.823 83 A HN 0.563 nan 8.150 nan 0.000 0.442 84 W N 1.144 122.409 121.300 -0.059 0.000 2.358 84 W HA -0.082 4.578 4.660 0.000 0.000 0.303 84 W C 2.123 178.610 176.519 -0.053 0.000 1.208 84 W CA 1.423 58.734 57.345 -0.056 0.000 1.274 84 W CB -0.996 28.426 29.460 -0.063 0.000 1.138 84 W HN 0.247 nan 8.180 nan 0.000 0.515 85 G N 0.160 108.987 108.800 0.045 0.000 2.443 85 G HA2 -0.126 3.834 3.960 0.001 0.000 0.219 85 G HA3 -0.126 3.834 3.960 0.001 0.000 0.219 85 G C 1.677 176.558 174.900 -0.031 0.000 1.131 85 G CA 1.250 46.290 45.100 -0.101 0.000 0.775 85 G HN 0.392 nan 8.290 nan 0.000 0.547 86 A N 0.505 123.337 122.820 0.021 0.000 2.070 86 A HA 0.099 4.420 4.320 0.001 0.000 0.220 86 A C 2.293 179.898 177.584 0.036 0.000 1.159 86 A CA 0.893 52.939 52.037 0.016 0.000 0.656 86 A CB -0.253 18.758 19.000 0.017 0.000 0.800 86 A HN 0.421 nan 8.150 nan 0.000 0.453 87 I N -1.680 118.948 120.570 0.096 0.000 2.233 87 I HA -0.238 3.932 4.170 0.001 0.000 0.243 87 I C 2.441 178.655 176.117 0.162 0.000 1.093 87 I CA 1.273 62.667 61.300 0.156 0.000 1.380 87 I CB -0.315 37.850 38.000 0.275 0.000 1.067 87 I HN 0.219 nan 8.210 nan 0.000 0.413 88 M N 0.327 119.961 119.600 0.058 0.000 2.195 88 M HA -0.197 4.284 4.480 0.001 0.000 0.260 88 M C 2.253 178.581 176.300 0.047 0.000 1.066 88 M CA 1.960 57.262 55.300 0.003 0.000 1.089 88 M CB -0.998 31.508 32.600 -0.156 0.000 1.377 88 M HN 0.144 nan 8.290 nan 0.000 0.411 89 T N -0.015 114.547 114.554 0.013 0.000 2.737 89 T HA -0.157 4.194 4.350 0.001 0.000 0.265 89 T C 1.585 176.280 174.700 -0.008 0.000 1.038 89 T CA 1.702 63.800 62.100 -0.004 0.000 1.144 89 T CB -0.221 68.632 68.868 -0.025 0.000 0.866 89 T HN 0.585 nan 8.240 nan 0.000 0.434 90 E N 2.117 122.301 120.200 -0.028 0.000 2.153 90 E HA 0.017 4.367 4.350 0.001 0.000 0.194 90 E C 2.080 178.674 176.600 -0.011 0.000 0.988 90 E CA 1.331 57.664 56.400 -0.112 0.000 0.811 90 E CB -0.717 28.814 29.700 -0.283 0.000 0.746 90 E HN 0.423 nan 8.360 nan 0.000 0.466 91 A N 1.151 124.038 122.820 0.112 0.000 1.902 91 A HA -0.227 4.094 4.320 0.001 0.000 0.217 91 A C 1.928 179.561 177.584 0.081 0.000 1.181 91 A CA 1.839 53.970 52.037 0.156 0.000 0.623 91 A CB -0.718 18.539 19.000 0.427 0.000 0.818 91 A HN 0.250 nan 8.150 nan 0.000 0.443 92 D N -0.425 120.016 120.400 0.069 0.000 2.097 92 D HA -0.094 4.546 4.640 0.001 0.000 0.197 92 D C 2.010 178.328 176.300 0.029 0.000 0.984 92 D CA 1.309 55.333 54.000 0.040 0.000 0.826 92 D CB -0.203 40.611 40.800 0.023 0.000 0.973 92 D HN 0.480 nan 8.370 nan 0.000 0.460 93 K N 0.216 120.626 120.400 0.017 0.000 2.025 93 K HA -0.050 4.270 4.320 0.001 0.000 0.207 93 K C 2.148 178.793 176.600 0.075 0.000 1.049 93 K CA 0.495 56.797 56.287 0.024 0.000 0.933 93 K CB -0.113 32.378 32.500 -0.015 0.000 0.714 93 K HN -0.041 nan 8.250 nan 0.000 0.438 94 V N 1.057 121.026 119.914 0.091 0.000 2.490 94 V HA -0.250 3.871 4.120 0.001 0.000 0.250 94 V C 2.413 178.624 176.094 0.194 0.000 1.061 94 V CA 1.892 64.321 62.300 0.215 0.000 1.064 94 V CB -0.203 31.772 31.823 0.253 0.000 0.670 94 V HN 0.387 nan 8.190 nan 0.000 0.461 95 S N -0.256 115.476 115.700 0.053 0.000 2.348 95 S HA -0.283 4.188 4.470 0.001 0.000 0.221 95 S C 2.083 176.737 174.600 0.089 0.000 1.033 95 S CA 2.100 60.307 58.200 0.012 0.000 1.010 95 S CB -0.294 62.893 63.200 -0.021 0.000 0.891 95 S HN 0.749 nan 8.310 nan 0.000 0.442 96 E N 0.507 120.751 120.200 0.073 0.000 2.065 96 E HA -0.202 4.148 4.350 0.001 0.000 0.201 96 E C 2.136 178.782 176.600 0.078 0.000 1.016 96 E CA 1.790 58.228 56.400 0.064 0.000 0.818 96 E CB -0.433 29.296 29.700 0.048 0.000 0.749 96 E HN 0.614 nan 8.360 nan 0.000 0.453 97 L N 0.174 121.458 121.223 0.102 0.000 2.042 97 L HA -0.232 4.109 4.340 0.001 0.000 0.210 97 L C 2.729 179.596 176.870 -0.005 0.000 1.076 97 L CA 1.511 56.385 54.840 0.056 0.000 0.749 97 L CB -0.710 41.400 42.059 0.085 0.000 0.893 97 L HN 0.371 nan 8.230 nan 0.000 0.432 98 H N -0.679 118.435 119.070 0.074 0.000 2.428 98 H HA -0.081 4.476 4.556 0.001 0.000 0.296 98 H C 2.229 177.588 175.328 0.053 0.000 1.062 98 H CA 0.833 56.932 56.048 0.085 0.000 1.350 98 H CB 0.236 30.094 29.762 0.160 0.000 1.403 98 H HN 0.419 nan 8.280 nan 0.000 0.533 99 Q N 0.713 120.599 119.800 0.144 0.000 2.224 99 Q HA -0.116 4.225 4.340 0.001 0.000 0.203 99 Q C 1.882 177.905 176.000 0.038 0.000 0.970 99 Q CA 0.733 56.584 55.803 0.080 0.000 0.865 99 Q CB 0.075 28.848 28.738 0.058 0.000 0.922 99 Q HN 0.626 nan 8.270 nan 0.000 0.445 100 E N -0.117 120.097 120.200 0.022 0.000 2.170 100 E HA -0.063 4.287 4.350 0.001 0.000 0.191 100 E C 2.008 178.580 176.600 -0.046 0.000 0.981 100 E CA 0.150 56.541 56.400 -0.015 0.000 0.830 100 E CB 0.436 30.128 29.700 -0.013 0.000 0.775 100 E HN 0.042 nan 8.360 nan 0.000 0.470 101 V N 2.089 121.982 119.914 -0.036 0.000 2.287 101 V HA -0.305 3.815 4.120 0.001 0.000 0.248 101 V C 2.543 178.616 176.094 -0.035 0.000 1.053 101 V CA 2.176 64.450 62.300 -0.043 0.000 1.027 101 V CB -0.481 31.316 31.823 -0.044 0.000 0.646 101 V HN 0.276 nan 8.190 nan 0.000 0.447 102 K N 0.058 120.461 120.400 0.005 0.000 2.063 102 K HA -0.267 4.054 4.320 0.001 0.000 0.208 102 K C 1.948 178.533 176.600 -0.025 0.000 1.048 102 K CA 2.313 58.605 56.287 0.008 0.000 0.928 102 K CB -0.287 32.236 32.500 0.037 0.000 0.713 102 K HN 0.452 nan 8.250 nan 0.000 0.442 103 N N 0.926 119.604 118.700 -0.037 0.000 2.084 103 N HA -0.121 4.619 4.740 0.001 0.000 0.190 103 N C 1.557 177.002 175.510 -0.108 0.000 1.030 103 N CA 1.583 54.601 53.050 -0.054 0.000 0.849 103 N CB -0.138 38.321 38.487 -0.046 0.000 1.012 103 N HN 0.250 nan 8.380 nan 0.000 0.423 104 N N 0.323 118.906 118.700 -0.195 0.000 2.166 104 N HA -0.089 4.652 4.740 0.001 0.000 0.186 104 N C 1.652 176.980 175.510 -0.304 0.000 1.019 104 N CA 0.628 53.435 53.050 -0.405 0.000 0.856 104 N CB -0.346 37.640 38.487 -0.835 0.000 0.993 104 N HN 0.304 nan 8.380 nan 0.000 0.426 105 L N 0.429 121.558 121.223 -0.156 0.000 2.083 105 L HA -0.115 4.226 4.340 0.001 0.000 0.209 105 L C 2.143 178.997 176.870 -0.027 0.000 1.083 105 L CA 0.896 55.708 54.840 -0.046 0.000 0.752 105 L CB -0.290 41.762 42.059 -0.011 0.000 0.899 105 L HN 0.134 nan 8.230 nan 0.000 0.433 106 L N -1.098 120.105 121.223 -0.033 0.000 2.102 106 L HA -0.093 4.247 4.340 0.001 0.000 0.202 106 L C 1.957 178.821 176.870 -0.010 0.000 1.076 106 L CA 1.366 56.199 54.840 -0.011 0.000 0.761 106 L CB -0.441 41.614 42.059 -0.007 0.000 0.921 106 L HN 0.282 nan 8.230 nan 0.000 0.444 107 N N -1.070 117.612 118.700 -0.030 0.000 2.333 107 N HA -0.090 4.650 4.740 0.001 0.000 0.178 107 N C 1.570 177.074 175.510 -0.010 0.000 1.018 107 N CA 0.454 53.494 53.050 -0.018 0.000 0.882 107 N CB 0.428 38.899 38.487 -0.026 0.000 0.984 107 N HN 0.310 nan 8.380 nan 0.000 0.434 108 E N 0.686 120.866 120.200 -0.034 0.000 2.083 108 E HA -0.013 4.337 4.350 0.001 0.000 0.193 108 E C 0.891 177.525 176.600 0.056 0.000 0.950 108 E CA 0.649 57.055 56.400 0.010 0.000 0.849 108 E CB 0.015 29.709 29.700 -0.011 0.000 0.827 108 E HN 0.274 nan 8.360 nan 0.000 0.465 109 D N 1.653 122.086 120.400 0.056 0.000 2.084 109 D HA -0.093 4.548 4.640 0.001 0.000 0.199 109 D C 2.253 178.586 176.300 0.055 0.000 0.981 109 D CA 0.498 54.538 54.000 0.067 0.000 0.841 109 D CB -0.479 40.371 40.800 0.084 0.000 0.997 109 D HN 0.001 nan 8.370 nan 0.000 0.454 110 L N 1.075 122.323 121.223 0.042 0.000 2.043 110 L HA -0.255 4.085 4.340 0.001 0.000 0.212 110 L C 2.300 179.214 176.870 0.073 0.000 1.075 110 L CA 1.718 56.587 54.840 0.048 0.000 0.752 110 L CB -0.049 42.029 42.059 0.031 0.000 0.891 110 L HN -0.115 nan 8.230 nan 0.000 0.432 111 E N 0.218 120.458 120.200 0.067 0.000 2.077 111 E HA -0.273 4.077 4.350 0.001 0.000 0.193 111 E C 2.145 178.817 176.600 0.121 0.000 0.989 111 E CA 1.425 57.872 56.400 0.078 0.000 0.800 111 E CB -0.117 29.619 29.700 0.059 0.000 0.746 111 E HN 0.369 nan 8.360 nan 0.000 0.452 112 K N -0.053 120.433 120.400 0.142 0.000 2.032 112 K HA -0.170 4.151 4.320 0.001 0.000 0.209 112 K C 2.121 178.949 176.600 0.381 0.000 1.048 112 K CA 1.816 58.241 56.287 0.231 0.000 0.927 112 K CB -0.285 32.329 32.500 0.190 0.000 0.712 112 K HN 0.227 nan 8.250 nan 0.000 0.441 113 V N -0.477 119.649 119.914 0.354 0.000 2.515 113 V HA -0.177 3.944 4.120 0.001 0.000 0.250 113 V C 2.193 178.453 176.094 0.277 0.000 1.058 113 V CA 1.984 64.540 62.300 0.427 0.000 1.064 113 V CB -0.533 31.458 31.823 0.279 0.000 0.675 113 V HN 0.307 nan 8.190 nan 0.000 0.461 114 K N 0.623 121.131 120.400 0.180 0.000 2.032 114 K HA -0.204 4.117 4.320 0.001 0.000 0.209 114 K C 2.071 178.737 176.600 0.110 0.000 1.048 114 K CA 2.162 58.521 56.287 0.120 0.000 0.927 114 K CB -0.250 32.303 32.500 0.088 0.000 0.712 114 K HN 0.571 nan 8.250 nan 0.000 0.441 115 N N -0.346 118.426 118.700 0.120 0.000 2.270 115 N HA -0.153 4.588 4.740 0.001 0.000 0.181 115 N C 1.318 176.846 175.510 0.030 0.000 1.016 115 N CA 1.028 54.123 53.050 0.074 0.000 0.870 115 N CB -0.283 38.255 38.487 0.087 0.000 0.979 115 N HN 0.382 nan 8.380 nan 0.000 0.431 116 W N 2.242 123.449 121.300 -0.156 0.000 2.409 116 W HA -0.037 4.623 4.660 0.000 0.000 0.299 116 W C 2.429 178.787 176.519 -0.267 0.000 1.203 116 W CA 1.062 58.175 57.345 -0.386 0.000 1.298 116 W CB -0.189 28.660 29.460 -1.020 0.000 1.127 116 W HN 0.066 nan 8.180 nan 0.000 0.528 117 Q N 0.715 120.616 119.800 0.168 0.000 2.135 117 Q HA -0.292 4.048 4.340 0.001 0.000 0.204 117 Q C 2.215 178.200 176.000 -0.025 0.000 0.981 117 Q CA 2.021 57.915 55.803 0.151 0.000 0.856 117 Q CB -0.288 28.541 28.738 0.151 0.000 0.902 117 Q HN 0.295 nan 8.270 nan 0.000 0.425 118 K N -0.129 120.240 120.400 -0.052 0.000 2.097 118 K HA -0.142 4.178 4.320 0.001 0.000 0.205 118 K C 1.103 177.582 176.600 -0.201 0.000 1.050 118 K CA 1.645 57.894 56.287 -0.063 0.000 0.938 118 K CB 0.218 32.712 32.500 -0.011 0.000 0.718 118 K HN 0.165 nan 8.250 nan 0.000 0.442 119 D N -0.554 119.663 120.400 -0.304 0.000 2.333 119 D HA 0.031 4.671 4.640 0.001 0.000 0.208 119 D C 1.284 177.249 176.300 -0.558 0.000 0.984 119 D CA 0.712 54.512 54.000 -0.334 0.000 0.873 119 D CB 0.443 41.070 40.800 -0.289 0.000 0.935 119 D HN 0.304 nan 8.370 nan 0.000 0.521 120 A N -0.598 121.714 122.820 -0.847 0.000 2.044 120 A HA 0.083 4.403 4.320 0.001 0.000 0.213 120 A C 0.017 176.979 177.584 -1.037 0.000 1.169 120 A CA 0.410 51.800 52.037 -1.078 0.000 0.724 120 A CB 0.048 17.898 19.000 -1.915 0.000 0.840 120 A HN 0.112 nan 8.150 nan 0.000 0.463 121 Y N -0.776 119.133 120.300 -0.652 0.000 2.391 121 Y HA 0.562 5.112 4.550 0.001 0.000 0.341 121 Y C -0.783 174.755 175.900 -0.603 0.000 0.965 121 Y CA -0.858 56.885 58.100 -0.596 0.000 1.067 121 Y CB 1.454 39.482 38.460 -0.720 0.000 1.199 121 Y HN 0.273 nan 8.280 nan 0.000 0.450 122 H N 1.055 120.245 119.070 0.199 0.000 2.866 122 H HA 0.281 4.837 4.556 0.001 0.000 0.287 122 H C -0.564 174.948 175.328 0.308 0.000 1.106 122 H CA -1.037 55.130 56.048 0.199 0.000 1.396 122 H CB 1.129 30.935 29.762 0.075 0.000 1.469 122 H HN 0.434 nan 8.280 nan 0.000 0.500 123 K N 2.305 122.940 120.400 0.391 0.000 2.414 123 K HA 0.047 4.367 4.320 0.001 0.000 0.272 123 K C -0.229 176.418 176.600 0.080 0.000 0.993 123 K CA -0.352 56.015 56.287 0.133 0.000 0.964 123 K CB 0.594 33.094 32.500 0.000 0.000 0.925 123 K HN 0.495 nan 8.250 nan 0.000 0.487 124 Q N 2.973 122.771 119.800 -0.002 0.000 2.235 124 Q HA 0.139 4.480 4.340 0.001 0.000 0.256 124 Q C 1.143 177.129 176.000 -0.022 0.000 0.951 124 Q CA -0.351 55.453 55.803 0.002 0.000 0.890 124 Q CB 1.391 30.126 28.738 -0.005 0.000 1.279 124 Q HN 0.608 nan 8.270 nan 0.000 0.444 125 I N 0.751 121.315 120.570 -0.009 0.000 2.194 125 I HA -0.229 3.942 4.170 0.001 0.000 0.246 125 I C 1.101 177.203 176.117 -0.025 0.000 1.093 125 I CA 1.540 62.832 61.300 -0.014 0.000 1.355 125 I CB 0.073 38.069 38.000 -0.007 0.000 1.046 125 I HN 0.427 nan 8.210 nan 0.000 0.413 126 M N 0.924 120.508 119.600 -0.026 0.000 3.234 126 M HA 0.451 4.931 4.480 0.001 0.000 0.211 126 M C 0.064 176.339 176.300 -0.042 0.000 1.149 126 M CA -0.420 54.862 55.300 -0.030 0.000 1.050 126 M CB -0.364 32.224 32.600 -0.020 0.000 1.281 126 M HN 0.227 nan 8.290 nan 0.000 0.574 127 G N 0.216 108.976 108.800 -0.067 0.000 3.444 127 G HA2 0.357 4.318 3.960 0.001 0.000 0.685 127 G HA3 0.357 4.318 3.960 0.001 0.000 0.685 127 G C 0.004 174.824 174.900 -0.134 0.000 1.145 127 G CA 0.001 45.044 45.100 -0.095 0.000 0.973 127 G HN 1.066 nan 8.290 nan 0.000 0.525 128 G N 0.538 109.188 108.800 -0.249 0.000 2.796 128 G HA2 0.223 4.183 3.960 0.001 0.000 0.226 128 G HA3 0.223 4.183 3.960 0.001 0.000 0.226 128 G C -0.134 174.541 174.900 -0.374 0.000 1.381 128 G CA 0.046 44.925 45.100 -0.368 0.000 0.867 128 G HN 1.703 nan 8.290 nan 0.000 0.552 129 F N 1.097 121.042 119.950 -0.009 0.000 2.394 129 F HA 0.526 5.053 4.527 0.000 0.000 0.340 129 F C 1.742 177.558 175.800 0.026 0.000 1.105 129 F CA -0.137 57.876 58.000 0.020 0.000 1.124 129 F CB 1.710 40.746 39.000 0.059 0.000 1.145 129 F HN 0.762 nan 8.300 nan 0.000 0.505 130 K N 1.958 122.502 120.400 0.240 0.000 2.015 130 K HA -0.226 4.094 4.320 0.001 0.000 0.216 130 K C 1.683 178.321 176.600 0.064 0.000 1.052 130 K CA 2.254 58.611 56.287 0.117 0.000 0.937 130 K CB -0.053 32.512 32.500 0.107 0.000 0.719 130 K HN 0.755 nan 8.250 nan 0.000 0.446 131 E N -0.212 120.014 120.200 0.043 0.000 2.333 131 E HA -0.134 4.216 4.350 0.001 0.000 0.198 131 E C 1.681 178.226 176.600 -0.092 0.000 1.007 131 E CA 1.293 57.608 56.400 -0.141 0.000 0.845 131 E CB -0.458 28.978 29.700 -0.440 0.000 0.766 131 E HN 0.349 nan 8.360 nan 0.000 0.507 132 T N 1.294 115.889 114.554 0.067 0.000 2.851 132 T HA -0.021 4.329 4.350 0.001 0.000 0.262 132 T C 1.667 176.415 174.700 0.080 0.000 1.043 132 T CA 0.780 62.943 62.100 0.105 0.000 1.140 132 T CB 0.120 69.105 68.868 0.194 0.000 0.872 132 T HN 0.076 nan 8.240 nan 0.000 0.446 133 K N 1.596 122.034 120.400 0.063 0.000 2.025 133 K HA -0.021 4.299 4.320 0.001 0.000 0.207 133 K C 2.195 178.806 176.600 0.018 0.000 1.049 133 K CA 1.077 57.393 56.287 0.047 0.000 0.933 133 K CB -0.508 32.011 32.500 0.032 0.000 0.714 133 K HN 0.444 nan 8.250 nan 0.000 0.438 134 E N 0.564 120.753 120.200 -0.018 0.000 2.114 134 E HA -0.219 4.132 4.350 0.001 0.000 0.199 134 E C 1.911 178.460 176.600 -0.085 0.000 1.008 134 E CA 1.421 57.785 56.400 -0.060 0.000 0.810 134 E CB -0.029 29.614 29.700 -0.095 0.000 0.739 134 E HN 0.339 nan 8.360 nan 0.000 0.456 135 A N 0.666 123.444 122.820 -0.070 0.000 1.898 135 A HA -0.191 4.129 4.320 0.001 0.000 0.216 135 A C 1.993 179.575 177.584 -0.004 0.000 1.181 135 A CA 1.298 53.279 52.037 -0.094 0.000 0.620 135 A CB -0.315 18.691 19.000 0.009 0.000 0.819 135 A HN 0.227 nan 8.150 nan 0.000 0.442 136 E N -0.313 119.962 120.200 0.125 0.000 2.107 136 E HA -0.167 4.184 4.350 0.001 0.000 0.191 136 E C 1.135 177.792 176.600 0.096 0.000 0.982 136 E CA 0.978 57.518 56.400 0.234 0.000 0.809 136 E CB -0.056 29.803 29.700 0.265 0.000 0.756 136 E HN 0.519 nan 8.360 nan 0.000 0.459 137 D N -0.162 120.257 120.400 0.032 0.000 2.097 137 D HA -0.137 4.503 4.640 0.001 0.000 0.195 137 D C 1.838 178.105 176.300 -0.055 0.000 0.989 137 D CA 1.293 55.292 54.000 -0.002 0.000 0.827 137 D CB -0.722 40.071 40.800 -0.012 0.000 0.966 137 D HN 0.300 nan 8.370 nan 0.000 0.456 138 G N 0.138 108.859 108.800 -0.131 0.000 2.476 138 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 138 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 138 G C 1.429 176.191 174.900 -0.229 0.000 1.164 138 G CA 0.473 45.439 45.100 -0.223 0.000 0.768 138 G HN 0.164 nan 8.290 nan 0.000 0.560 139 F N 0.609 120.419 119.950 -0.232 0.000 2.163 139 F HA 0.186 4.713 4.527 0.001 0.000 0.297 139 F C 2.840 178.361 175.800 -0.465 0.000 1.094 139 F CA 0.795 58.498 58.000 -0.494 0.000 1.290 139 F CB -0.460 37.858 39.000 -1.137 0.000 1.017 139 F HN -0.011 nan 8.300 nan 0.000 0.483 140 R N 0.349 120.763 120.500 -0.143 0.000 2.088 140 R HA -0.193 4.147 4.340 0.001 0.000 0.232 140 R C 2.325 178.649 176.300 0.039 0.000 1.136 140 R CA 1.809 57.907 56.100 -0.004 0.000 0.926 140 R CB -0.460 29.876 30.300 0.060 0.000 0.837 140 R HN 0.122 nan 8.270 nan 0.000 0.429 141 K N 0.078 120.493 120.400 0.025 0.000 2.032 141 K HA -0.240 4.080 4.320 0.001 0.000 0.218 141 K C 2.006 178.651 176.600 0.076 0.000 1.054 141 K CA 1.939 58.250 56.287 0.040 0.000 0.941 141 K CB -0.280 32.229 32.500 0.015 0.000 0.720 141 K HN 0.243 nan 8.250 nan 0.000 0.449 142 A N 0.566 123.434 122.820 0.079 0.000 2.032 142 A HA -0.230 4.090 4.320 0.001 0.000 0.221 142 A C 1.890 179.632 177.584 0.263 0.000 1.165 142 A CA 1.734 53.863 52.037 0.154 0.000 0.645 142 A CB -0.352 18.738 19.000 0.150 0.000 0.807 142 A HN 0.557 nan 8.150 nan 0.000 0.453 143 Q N -1.492 118.445 119.800 0.228 0.000 2.282 143 Q HA 0.055 4.395 4.340 0.001 0.000 0.206 143 Q C 1.682 177.809 176.000 0.212 0.000 0.878 143 Q CA 0.407 56.392 55.803 0.304 0.000 0.944 143 Q CB 0.187 29.091 28.738 0.277 0.000 1.100 143 Q HN 0.564 nan 8.270 nan 0.000 0.509 144 K N 1.318 121.811 120.400 0.154 0.000 1.987 144 K HA -0.132 4.188 4.320 0.001 0.000 0.216 144 K C -1.047 175.608 176.600 0.091 0.000 1.051 144 K CA 2.009 58.360 56.287 0.107 0.000 0.942 144 K CB -0.799 31.750 32.500 0.083 0.000 0.722 144 K HN 0.163 nan 8.250 nan 0.000 0.444 145 P HA -0.177 nan 4.420 nan 0.000 0.214 145 P C 1.034 178.365 177.300 0.051 0.000 1.162 145 P CA 1.145 64.290 63.100 0.076 0.000 0.879 145 P CB -0.397 31.367 31.700 0.107 0.000 0.786 146 W N 1.094 122.312 121.300 -0.137 0.000 2.331 146 W HA -0.211 4.449 4.660 0.000 0.000 0.291 146 W C 1.720 178.099 176.519 -0.233 0.000 1.214 146 W CA 1.877 59.034 57.345 -0.313 0.000 1.228 146 W CB -0.445 28.500 29.460 -0.858 0.000 1.135 146 W HN -0.072 nan 8.180 nan 0.000 0.537 147 A N 0.294 123.065 122.820 -0.082 0.000 1.975 147 A HA -0.141 4.179 4.320 0.001 0.000 0.215 147 A C 2.017 179.509 177.584 -0.153 0.000 1.170 147 A CA 1.463 53.431 52.037 -0.114 0.000 0.656 147 A CB -0.701 18.320 19.000 0.036 0.000 0.821 147 A HN 0.310 nan 8.150 nan 0.000 0.449 148 K N 0.129 120.464 120.400 -0.108 0.000 1.973 148 K HA -0.180 4.140 4.320 0.001 0.000 0.212 148 K C 1.806 178.311 176.600 -0.157 0.000 1.047 148 K CA 1.566 57.795 56.287 -0.097 0.000 0.937 148 K CB -0.159 32.309 32.500 -0.053 0.000 0.721 148 K HN 0.149 nan 8.250 nan 0.000 0.440 149 K N 0.325 120.598 120.400 -0.212 0.000 2.160 149 K HA -0.197 4.124 4.320 0.001 0.000 0.206 149 K C 1.990 178.383 176.600 -0.345 0.000 1.047 149 K CA 1.391 57.520 56.287 -0.263 0.000 0.930 149 K CB -0.259 32.050 32.500 -0.318 0.000 0.720 149 K HN 0.261 nan 8.250 nan 0.000 0.450 150 M N 0.823 120.143 119.600 -0.465 0.000 2.492 150 M HA -0.040 4.440 4.480 0.001 0.000 0.262 150 M C 1.761 177.929 176.300 -0.220 0.000 1.090 150 M CA 1.385 56.412 55.300 -0.454 0.000 1.110 150 M CB 0.134 32.382 32.600 -0.586 0.000 1.407 150 M HN -0.052 nan 8.290 nan 0.000 0.470 151 K N -0.647 119.655 120.400 -0.163 0.000 2.128 151 K HA -0.021 4.300 4.320 0.001 0.000 0.202 151 K C 1.671 178.229 176.600 -0.070 0.000 1.050 151 K CA 0.888 57.120 56.287 -0.091 0.000 0.966 151 K CB 0.131 32.591 32.500 -0.066 0.000 0.759 151 K HN 0.337 nan 8.250 nan 0.000 0.454 152 E N 0.879 121.032 120.200 -0.079 0.000 2.130 152 E HA -0.235 4.115 4.350 0.001 0.000 0.196 152 E C 1.849 178.430 176.600 -0.031 0.000 0.998 152 E CA 1.100 57.469 56.400 -0.052 0.000 0.806 152 E CB -0.068 29.595 29.700 -0.061 0.000 0.738 152 E HN 0.135 nan 8.360 nan 0.000 0.459 153 L N 0.934 122.122 121.223 -0.057 0.000 2.275 153 L HA -0.131 4.209 4.340 0.001 0.000 0.215 153 L C 2.071 178.969 176.870 0.045 0.000 1.119 153 L CA 1.414 56.257 54.840 0.005 0.000 0.790 153 L CB 0.081 42.107 42.059 -0.054 0.000 0.919 153 L HN -0.048 nan 8.230 nan 0.000 0.443 154 E N -0.394 119.802 120.200 -0.007 0.000 2.122 154 E HA -0.028 4.322 4.350 0.001 0.000 0.190 154 E C 2.078 178.671 176.600 -0.012 0.000 0.977 154 E CA 1.119 57.514 56.400 -0.008 0.000 0.820 154 E CB -0.118 29.567 29.700 -0.025 0.000 0.770 154 E HN 0.514 nan 8.360 nan 0.000 0.462 155 A N 1.238 124.053 122.820 -0.008 0.000 1.828 155 A HA -0.055 4.266 4.320 0.001 0.000 0.215 155 A C 2.500 180.086 177.584 0.003 0.000 1.203 155 A CA 2.328 54.362 52.037 -0.006 0.000 0.614 155 A CB -1.447 17.551 19.000 -0.004 0.000 0.844 155 A HN 0.361 nan 8.150 nan 0.000 0.445 156 A N -0.161 122.677 122.820 0.030 0.000 1.929 156 A HA -0.337 3.983 4.320 0.001 0.000 0.221 156 A C 2.181 179.742 177.584 -0.037 0.000 1.211 156 A CA 2.723 54.799 52.037 0.065 0.000 0.657 156 A CB -0.689 18.409 19.000 0.163 0.000 0.827 156 A HN 0.608 nan 8.150 nan 0.000 0.462 157 K N -0.495 119.829 120.400 -0.126 0.000 2.097 157 K HA -0.157 4.163 4.320 0.001 0.000 0.205 157 K C 2.041 178.592 176.600 -0.081 0.000 1.050 157 K CA 1.665 57.690 56.287 -0.437 0.000 0.938 157 K CB -0.156 32.204 32.500 -0.233 0.000 0.718 157 K HN 0.550 nan 8.250 nan 0.000 0.442 158 K N 0.106 120.485 120.400 -0.036 0.000 2.021 158 K HA -0.021 4.300 4.320 0.001 0.000 0.205 158 K C 2.230 178.839 176.600 0.016 0.000 1.047 158 K CA 0.906 57.192 56.287 -0.002 0.000 0.943 158 K CB -0.205 32.278 32.500 -0.028 0.000 0.725 158 K HN 0.142 nan 8.250 nan 0.000 0.439 159 A N 1.504 124.326 122.820 0.004 0.000 1.894 159 A HA -0.295 4.025 4.320 0.001 0.000 0.220 159 A C 2.150 179.738 177.584 0.006 0.000 1.237 159 A CA 2.175 54.218 52.037 0.009 0.000 0.660 159 A CB -1.246 17.769 19.000 0.026 0.000 0.835 159 A HN 0.521 nan 8.150 nan 0.000 0.461 160 Y N 0.082 120.315 120.300 -0.112 0.000 2.165 160 Y HA -0.294 4.257 4.550 0.000 0.000 0.286 160 Y C 2.298 178.084 175.900 -0.189 0.000 1.155 160 Y CA 2.508 60.513 58.100 -0.159 0.000 1.164 160 Y CB -0.692 37.624 38.460 -0.240 0.000 0.978 160 Y HN 0.556 nan 8.280 nan 0.000 0.513 161 H N -0.490 118.396 119.070 -0.306 0.000 2.423 161 H HA -0.105 4.452 4.556 0.001 0.000 0.297 161 H C 2.334 177.510 175.328 -0.253 0.000 1.075 161 H CA 1.654 57.502 56.048 -0.334 0.000 1.342 161 H CB -0.162 29.501 29.762 -0.165 0.000 1.395 161 H HN 0.384 nan 8.280 nan 0.000 0.530 162 L N -0.179 121.004 121.223 -0.067 0.000 2.005 162 L HA -0.165 4.175 4.340 0.001 0.000 0.207 162 L C 2.532 179.337 176.870 -0.107 0.000 1.072 162 L CA 1.118 55.918 54.840 -0.066 0.000 0.744 162 L CB -0.523 41.512 42.059 -0.041 0.000 0.895 162 L HN 0.379 nan 8.230 nan 0.000 0.433 163 A N -0.641 122.099 122.820 -0.133 0.000 1.940 163 A HA -0.331 3.989 4.320 0.001 0.000 0.221 163 A C 2.352 179.826 177.584 -0.183 0.000 1.190 163 A CA 2.259 54.213 52.037 -0.138 0.000 0.647 163 A CB -1.478 17.447 19.000 -0.125 0.000 0.821 163 A HN 0.663 nan 8.150 nan 0.000 0.457 164 C N -0.938 118.174 119.300 -0.313 0.000 2.436 164 C HA -0.091 4.369 4.460 0.001 0.000 0.277 164 C C 2.756 177.656 174.990 -0.150 0.000 1.241 164 C CA 1.345 60.191 59.018 -0.287 0.000 1.721 164 C CB -0.903 26.575 27.740 -0.437 0.000 2.043 164 C HN 0.706 nan 8.230 nan 0.000 0.472 165 K N 0.946 121.276 120.400 -0.117 0.000 2.032 165 K HA -0.221 4.100 4.320 0.001 0.000 0.209 165 K C 1.980 178.547 176.600 -0.056 0.000 1.048 165 K CA 2.041 58.288 56.287 -0.066 0.000 0.927 165 K CB -0.384 32.088 32.500 -0.047 0.000 0.712 165 K HN 0.440 nan 8.250 nan 0.000 0.441 166 E N 1.035 121.199 120.200 -0.060 0.000 2.114 166 E HA -0.245 4.105 4.350 0.001 0.000 0.199 166 E C 1.861 178.435 176.600 -0.043 0.000 1.008 166 E CA 2.029 58.401 56.400 -0.047 0.000 0.810 166 E CB -0.051 29.620 29.700 -0.048 0.000 0.739 166 E HN 0.439 nan 8.360 nan 0.000 0.456 167 E N -0.384 119.783 120.200 -0.054 0.000 2.107 167 E HA -0.184 4.167 4.350 0.001 0.000 0.191 167 E C 1.921 178.499 176.600 -0.036 0.000 0.982 167 E CA 0.745 57.118 56.400 -0.044 0.000 0.809 167 E CB 0.020 29.687 29.700 -0.053 0.000 0.756 167 E HN -0.003 nan 8.360 nan 0.000 0.459 168 K N 0.915 121.290 120.400 -0.041 0.000 2.148 168 K HA -0.104 4.217 4.320 0.001 0.000 0.204 168 K C 2.136 178.723 176.600 -0.022 0.000 1.050 168 K CA 0.387 56.657 56.287 -0.029 0.000 0.942 168 K CB -0.224 32.258 32.500 -0.030 0.000 0.724 168 K HN 0.271 nan 8.250 nan 0.000 0.446 169 L N 0.643 121.852 121.223 -0.024 0.000 2.027 169 L HA -0.107 4.233 4.340 0.001 0.000 0.206 169 L C 2.212 179.072 176.870 -0.016 0.000 1.074 169 L CA 1.740 56.569 54.840 -0.019 0.000 0.745 169 L CB -0.969 41.078 42.059 -0.020 0.000 0.898 169 L HN 0.070 nan 8.230 nan 0.000 0.433 170 A N 0.571 123.380 122.820 -0.018 0.000 1.908 170 A HA -0.171 4.149 4.320 0.001 0.000 0.218 170 A C 1.536 179.113 177.584 -0.012 0.000 1.181 170 A CA 1.548 53.576 52.037 -0.015 0.000 0.627 170 A CB -0.439 18.551 19.000 -0.016 0.000 0.818 170 A HN 0.622 nan 8.150 nan 0.000 0.445 193 D N 0.375 120.772 120.400 -0.004 0.000 2.348 193 D HA 0.107 4.748 4.640 0.001 0.000 0.211 193 D C 1.460 177.757 176.300 -0.005 0.000 0.998 193 D CA 0.761 54.759 54.000 -0.004 0.000 0.873 193 D CB 0.430 41.228 40.800 -0.003 0.000 0.925 193 D HN 0.671 nan 8.370 nan 0.000 0.524 194 K N 0.093 120.490 120.400 -0.006 0.000 2.167 194 K HA 0.021 4.341 4.320 0.001 0.000 0.203 194 K C 1.919 178.514 176.600 -0.009 0.000 1.052 194 K CA 0.333 56.616 56.287 -0.008 0.000 0.956 194 K CB 0.253 32.748 32.500 -0.009 0.000 0.735 194 K HN -0.045 nan 8.250 nan 0.000 0.451 195 V N 2.263 122.172 119.914 -0.008 0.000 2.427 195 V HA -0.197 3.923 4.120 0.001 0.000 0.248 195 V C 1.208 177.298 176.094 -0.007 0.000 1.051 195 V CA 1.842 64.137 62.300 -0.009 0.000 1.048 195 V CB -0.276 31.543 31.823 -0.007 0.000 0.666 195 V HN 0.264 nan 8.190 nan 0.000 0.456 196 D N -0.501 119.896 120.400 -0.005 0.000 2.277 196 D HA -0.073 4.567 4.640 0.001 0.000 0.208 196 D C 2.135 178.434 176.300 -0.003 0.000 0.962 196 D CA 0.776 54.774 54.000 -0.003 0.000 0.865 196 D CB -0.021 40.778 40.800 -0.002 0.000 0.939 196 D HN 0.390 nan 8.370 nan 0.000 0.510 197 K N -0.431 119.966 120.400 -0.004 0.000 2.262 197 K HA 0.066 4.386 4.320 0.001 0.000 0.200 197 K C 1.916 178.512 176.600 -0.006 0.000 1.049 197 K CA 0.140 56.425 56.287 -0.004 0.000 0.979 197 K CB 0.133 32.630 32.500 -0.005 0.000 0.773 197 K HN 0.066 nan 8.250 nan 0.000 0.474 198 C N 1.198 120.492 119.300 -0.010 0.000 2.485 198 C HA 0.066 4.526 4.460 0.001 0.000 0.278 198 C C 2.133 177.114 174.990 -0.015 0.000 1.356 198 C CA 0.486 59.494 59.018 -0.016 0.000 1.747 198 C CB -0.282 27.445 27.740 -0.021 0.000 2.001 198 C HN 0.326 nan 8.230 nan 0.000 0.501 199 K N 0.319 120.714 120.400 -0.008 0.000 2.097 199 K HA -0.179 4.141 4.320 0.001 0.000 0.206 199 K C 1.926 178.530 176.600 0.006 0.000 1.049 199 K CA 1.350 57.636 56.287 -0.002 0.000 0.933 199 K CB -0.539 31.962 32.500 0.001 0.000 0.717 199 K HN 0.569 nan 8.250 nan 0.000 0.442 200 Q N 0.625 120.428 119.800 0.005 0.000 2.291 200 Q HA -0.122 4.218 4.340 0.001 0.000 0.205 200 Q C 1.235 177.244 176.000 0.014 0.000 0.970 200 Q CA 1.188 56.997 55.803 0.009 0.000 0.876 200 Q CB 0.277 29.019 28.738 0.006 0.000 0.935 200 Q HN 0.219 nan 8.270 nan 0.000 0.455 201 D N -1.036 119.369 120.400 0.009 0.000 2.154 201 D HA -0.104 4.536 4.640 0.001 0.000 0.211 201 D C 1.909 178.226 176.300 0.028 0.000 0.977 201 D CA 1.023 55.029 54.000 0.011 0.000 0.869 201 D CB -0.324 40.472 40.800 -0.005 0.000 1.022 201 D HN 0.052 nan 8.370 nan 0.000 0.461 202 V N 1.461 121.382 119.914 0.011 0.000 2.277 202 V HA -0.344 3.776 4.120 0.001 0.000 0.255 202 V C 2.558 178.724 176.094 0.119 0.000 1.074 202 V CA 1.991 64.314 62.300 0.039 0.000 1.058 202 V CB -0.651 31.170 31.823 -0.003 0.000 0.656 202 V HN 0.244 nan 8.190 nan 0.000 0.449 203 Q N -0.776 119.067 119.800 0.073 0.000 2.020 203 Q HA -0.256 4.085 4.340 0.001 0.000 0.202 203 Q C 2.391 178.429 176.000 0.064 0.000 0.982 203 Q CA 1.905 57.749 55.803 0.068 0.000 0.838 203 Q CB -0.194 28.568 28.738 0.040 0.000 0.899 203 Q HN 0.523 nan 8.270 nan 0.000 0.423 204 K N -0.537 119.893 120.400 0.051 0.000 2.209 204 K HA -0.111 4.210 4.320 0.001 0.000 0.204 204 K C 1.973 178.608 176.600 0.059 0.000 1.048 204 K CA 1.395 57.707 56.287 0.042 0.000 0.940 204 K CB -0.044 32.474 32.500 0.030 0.000 0.729 204 K HN 0.072 nan 8.250 nan 0.000 0.451 205 T N -0.871 113.738 114.554 0.092 0.000 2.925 205 T HA -0.072 4.278 4.350 0.001 0.000 0.245 205 T C 1.707 176.511 174.700 0.174 0.000 1.025 205 T CA 0.766 62.941 62.100 0.126 0.000 1.149 205 T CB -0.118 68.827 68.868 0.128 0.000 0.866 205 T HN 0.333 nan 8.240 nan 0.000 0.437 206 Q N 0.545 120.497 119.800 0.253 0.000 2.268 206 Q HA -0.201 4.139 4.340 0.001 0.000 0.210 206 Q C 2.039 178.035 176.000 -0.007 0.000 0.988 206 Q CA 1.905 57.743 55.803 0.058 0.000 0.883 206 Q CB -0.120 28.673 28.738 0.091 0.000 0.911 206 Q HN 0.623 nan 8.270 nan 0.000 0.430 207 E N -0.223 119.997 120.200 0.033 0.000 2.047 207 E HA -0.187 4.164 4.350 0.001 0.000 0.191 207 E C 1.811 178.415 176.600 0.006 0.000 0.987 207 E CA 0.802 57.205 56.400 0.004 0.000 0.799 207 E CB 0.147 29.855 29.700 0.013 0.000 0.752 207 E HN 0.217 nan 8.360 nan 0.000 0.449 208 K N 0.183 120.608 120.400 0.041 0.000 2.025 208 K HA -0.161 4.160 4.320 0.001 0.000 0.207 208 K C 2.118 178.762 176.600 0.075 0.000 1.049 208 K CA 1.063 57.378 56.287 0.047 0.000 0.933 208 K CB -0.719 31.815 32.500 0.057 0.000 0.714 208 K HN 0.324 nan 8.250 nan 0.000 0.438 209 Y N 2.043 122.308 120.300 -0.059 0.000 2.102 209 Y HA -0.306 4.245 4.550 0.000 0.000 0.280 209 Y C 2.135 177.968 175.900 -0.112 0.000 1.178 209 Y CA 1.701 59.748 58.100 -0.089 0.000 1.146 209 Y CB 0.146 38.510 38.460 -0.159 0.000 0.968 209 Y HN 0.217 nan 8.280 nan 0.000 0.504 210 E N 0.080 120.172 120.200 -0.182 0.000 2.110 210 E HA -0.214 4.136 4.350 0.001 0.000 0.193 210 E C 2.069 178.567 176.600 -0.170 0.000 0.988 210 E CA 1.120 57.361 56.400 -0.266 0.000 0.804 210 E CB -0.115 29.471 29.700 -0.189 0.000 0.745 210 E HN 0.501 nan 8.360 nan 0.000 0.458 211 K N 0.449 120.793 120.400 -0.094 0.000 2.283 211 K HA -0.067 4.253 4.320 0.001 0.000 0.202 211 K C 2.013 178.573 176.600 -0.068 0.000 1.048 211 K CA 0.519 56.767 56.287 -0.065 0.000 0.948 211 K CB 0.265 32.744 32.500 -0.035 0.000 0.742 211 K HN -0.008 nan 8.250 nan 0.000 0.458 212 V N 0.988 120.856 119.914 -0.077 0.000 2.300 212 V HA -0.191 3.930 4.120 0.001 0.000 0.241 212 V C 2.027 178.054 176.094 -0.112 0.000 1.034 212 V CA 1.027 63.281 62.300 -0.077 0.000 1.021 212 V CB -0.385 31.413 31.823 -0.043 0.000 0.662 212 V HN 0.125 nan 8.190 nan 0.000 0.458 213 L N 0.410 121.530 121.223 -0.171 0.000 2.113 213 L HA -0.320 4.020 4.340 0.001 0.000 0.221 213 L C 2.467 179.272 176.870 -0.109 0.000 1.084 213 L CA 2.444 57.179 54.840 -0.174 0.000 0.787 213 L CB -0.776 41.117 42.059 -0.276 0.000 0.893 213 L HN 0.461 nan 8.230 nan 0.000 0.440 214 E N -0.791 119.347 120.200 -0.102 0.000 2.072 214 E HA -0.222 4.128 4.350 0.001 0.000 0.191 214 E C 1.680 178.259 176.600 -0.035 0.000 0.985 214 E CA 1.284 57.647 56.400 -0.063 0.000 0.801 214 E CB 0.089 29.753 29.700 -0.060 0.000 0.750 214 E HN 0.519 nan 8.360 nan 0.000 0.452 215 D N -0.044 120.331 120.400 -0.042 0.000 2.077 215 D HA -0.144 4.496 4.640 0.001 0.000 0.196 215 D C 2.114 178.412 176.300 -0.002 0.000 0.986 215 D CA 1.133 55.120 54.000 -0.022 0.000 0.829 215 D CB -0.596 40.182 40.800 -0.037 0.000 0.983 215 D HN 0.054 nan 8.370 nan 0.000 0.453 216 V N 1.433 121.316 119.914 -0.052 0.000 2.226 216 V HA -0.325 3.795 4.120 0.001 0.000 0.254 216 V C 2.583 178.763 176.094 0.143 0.000 1.065 216 V CA 2.460 64.737 62.300 -0.038 0.000 1.039 216 V CB -1.354 30.376 31.823 -0.155 0.000 0.653 216 V HN 0.328 nan 8.190 nan 0.000 0.450 217 G N -0.636 108.208 108.800 0.074 0.000 2.505 217 G HA2 -0.302 3.658 3.960 0.001 0.000 0.220 217 G HA3 -0.302 3.658 3.960 0.001 0.000 0.220 217 G C 1.600 176.547 174.900 0.078 0.000 1.145 217 G CA 1.218 46.364 45.100 0.076 0.000 0.761 217 G HN 0.540 nan 8.290 nan 0.000 0.571 218 K N -0.062 120.375 120.400 0.061 0.000 2.296 218 K HA -0.009 4.312 4.320 0.001 0.000 0.200 218 K C 2.502 179.151 176.600 0.081 0.000 1.048 218 K CA 1.368 57.686 56.287 0.051 0.000 0.966 218 K CB 0.074 32.591 32.500 0.029 0.000 0.754 218 K HN 0.511 nan 8.250 nan 0.000 0.466 219 T N -1.947 112.688 114.554 0.135 0.000 3.040 219 T HA -0.034 4.316 4.350 0.001 0.000 0.250 219 T C 1.939 176.796 174.700 0.261 0.000 1.058 219 T CA 0.624 62.834 62.100 0.183 0.000 0.988 219 T CB -0.065 68.919 68.868 0.194 0.000 0.993 219 T HN 0.162 nan 8.240 nan 0.000 0.519 220 T N 1.198 115.914 114.554 0.270 0.000 2.607 220 T HA -0.081 4.270 4.350 0.001 0.000 0.267 220 T C -0.533 174.157 174.700 -0.017 0.000 1.049 220 T CA 1.387 63.552 62.100 0.108 0.000 1.162 220 T CB -2.052 66.845 68.868 0.048 0.000 0.863 220 T HN 0.285 nan 8.240 nan 0.000 0.424 221 P HA -0.115 nan 4.420 nan 0.000 0.217 221 P C 1.978 179.268 177.300 -0.016 0.000 1.151 221 P CA 1.221 64.293 63.100 -0.047 0.000 0.849 221 P CB -0.183 31.507 31.700 -0.017 0.000 0.787 222 Q N -1.993 117.836 119.800 0.049 0.000 2.123 222 Q HA -0.167 4.174 4.340 0.001 0.000 0.199 222 Q C 2.096 178.164 176.000 0.114 0.000 0.966 222 Q CA 1.253 57.102 55.803 0.078 0.000 0.845 222 Q CB -1.071 27.729 28.738 0.103 0.000 0.907 222 Q HN 0.301 nan 8.270 nan 0.000 0.439 223 Y N 1.186 121.466 120.300 -0.033 0.000 2.070 223 Y HA -0.263 4.288 4.550 0.000 0.000 0.280 223 Y C 2.158 178.030 175.900 -0.047 0.000 1.148 223 Y CA 1.791 59.840 58.100 -0.084 0.000 1.125 223 Y CB -0.633 37.599 38.460 -0.381 0.000 0.975 223 Y HN 0.028 nan 8.280 nan 0.000 0.492 224 M N -0.078 119.283 119.600 -0.399 0.000 2.163 224 M HA -0.292 4.188 4.480 0.001 0.000 0.258 224 M C 2.133 178.428 176.300 -0.010 0.000 1.071 224 M CA 2.197 57.280 55.300 -0.361 0.000 1.093 224 M CB -0.684 31.645 32.600 -0.452 0.000 1.285 224 M HN 0.214 nan 8.290 nan 0.000 0.420 225 E N 0.750 120.944 120.200 -0.010 0.000 2.108 225 E HA -0.225 4.125 4.350 0.001 0.000 0.203 225 E C 1.526 178.173 176.600 0.078 0.000 1.022 225 E CA 1.917 58.342 56.400 0.042 0.000 0.823 225 E CB -0.784 28.936 29.700 0.033 0.000 0.744 225 E HN 0.661 nan 8.360 nan 0.000 0.456 226 N N -0.580 118.173 118.700 0.088 0.000 2.148 226 N HA -0.109 4.631 4.740 0.001 0.000 0.186 226 N C 1.869 177.463 175.510 0.140 0.000 1.031 226 N CA 0.904 54.017 53.050 0.105 0.000 0.848 226 N CB -0.132 38.432 38.487 0.129 0.000 1.005 226 N HN -0.017 nan 8.380 nan 0.000 0.427 227 M N 1.379 121.089 119.600 0.184 0.000 2.088 227 M HA -0.205 4.275 4.480 0.001 0.000 0.256 227 M C 2.017 178.520 176.300 0.338 0.000 1.071 227 M CA 1.541 57.029 55.300 0.312 0.000 1.097 227 M CB -0.887 31.860 32.600 0.245 0.000 1.315 227 M HN 0.077 nan 8.290 nan 0.000 0.406 228 E N -0.272 120.084 120.200 0.260 0.000 2.070 228 E HA -0.222 4.128 4.350 0.001 0.000 0.197 228 E C 1.969 178.679 176.600 0.184 0.000 1.004 228 E CA 1.806 58.327 56.400 0.202 0.000 0.805 228 E CB -0.091 29.708 29.700 0.165 0.000 0.744 228 E HN 0.558 nan 8.360 nan 0.000 0.451 229 Q N -0.231 119.641 119.800 0.120 0.000 2.084 229 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 229 Q C 2.456 178.471 176.000 0.025 0.000 0.978 229 Q CA 1.456 57.296 55.803 0.063 0.000 0.844 229 Q CB -0.587 28.169 28.738 0.030 0.000 0.898 229 Q HN 0.276 nan 8.270 nan 0.000 0.426 230 V N 1.217 121.122 119.914 -0.015 0.000 2.295 230 V HA -0.233 3.887 4.120 0.001 0.000 0.246 230 V C 2.114 178.122 176.094 -0.143 0.000 1.049 230 V CA 1.832 63.997 62.300 -0.225 0.000 1.024 230 V CB -0.744 30.724 31.823 -0.592 0.000 0.648 230 V HN 0.238 nan 8.190 nan 0.000 0.447 231 F N 1.424 121.386 119.950 0.020 0.000 2.202 231 F HA -0.225 4.302 4.527 0.000 0.000 0.301 231 F C 2.343 178.169 175.800 0.043 0.000 1.082 231 F CA 2.132 60.229 58.000 0.162 0.000 1.313 231 F CB -0.037 39.032 39.000 0.114 0.000 1.024 231 F HN 0.224 nan 8.300 nan 0.000 0.495 232 E N 0.218 120.451 120.200 0.055 0.000 2.268 232 E HA -0.216 4.134 4.350 0.001 0.000 0.195 232 E C 2.110 178.651 176.600 -0.099 0.000 0.995 232 E CA 1.187 57.563 56.400 -0.039 0.000 0.836 232 E CB -0.331 29.397 29.700 0.047 0.000 0.763 232 E HN 0.626 nan 8.360 nan 0.000 0.491 233 Q N -1.019 118.723 119.800 -0.097 0.000 2.137 233 Q HA -0.078 4.262 4.340 0.001 0.000 0.198 233 Q C 1.984 177.934 176.000 -0.084 0.000 0.960 233 Q CA 1.353 57.106 55.803 -0.085 0.000 0.847 233 Q CB -0.075 28.596 28.738 -0.111 0.000 0.915 233 Q HN 0.412 nan 8.270 nan 0.000 0.448 234 C N 0.791 120.004 119.300 -0.145 0.000 2.429 234 C HA -0.108 4.353 4.460 0.001 0.000 0.277 234 C C 2.605 177.512 174.990 -0.138 0.000 1.262 234 C CA 0.432 59.382 59.018 -0.114 0.000 1.733 234 C CB -0.627 27.051 27.740 -0.104 0.000 2.010 234 C HN 0.560 nan 8.230 nan 0.000 0.483 235 Q N 0.661 120.258 119.800 -0.338 0.000 2.030 235 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 235 Q C 2.107 178.061 176.000 -0.076 0.000 0.986 235 Q CA 1.635 57.278 55.803 -0.266 0.000 0.843 235 Q CB -0.723 27.826 28.738 -0.315 0.000 0.904 235 Q HN 0.722 nan 8.270 nan 0.000 0.420 236 Q N -0.542 119.234 119.800 -0.040 0.000 2.112 236 Q HA -0.166 4.174 4.340 0.001 0.000 0.206 236 Q C 1.887 177.926 176.000 0.064 0.000 0.987 236 Q CA 1.457 57.268 55.803 0.013 0.000 0.858 236 Q CB -0.270 28.478 28.738 0.017 0.000 0.905 236 Q HN 0.298 nan 8.270 nan 0.000 0.420 237 F N 1.145 121.064 119.950 -0.053 0.000 2.102 237 F HA -0.233 4.294 4.527 0.000 0.000 0.298 237 F C 2.311 178.129 175.800 0.029 0.000 1.105 237 F CA 1.763 59.746 58.000 -0.028 0.000 1.239 237 F CB 0.092 39.061 39.000 -0.052 0.000 0.991 237 F HN 0.024 nan 8.300 nan 0.000 0.474 238 E N 0.446 120.718 120.200 0.120 0.000 2.204 238 E HA -0.241 4.109 4.350 0.001 0.000 0.194 238 E C 2.075 178.670 176.600 -0.007 0.000 0.989 238 E CA 1.443 57.878 56.400 0.059 0.000 0.824 238 E CB -0.419 29.330 29.700 0.082 0.000 0.756 238 E HN 0.588 nan 8.360 nan 0.000 0.477 239 E N 0.328 120.520 120.200 -0.014 0.000 2.106 239 E HA -0.202 4.149 4.350 0.001 0.000 0.192 239 E C 1.676 178.262 176.600 -0.024 0.000 0.984 239 E CA 0.986 57.375 56.400 -0.018 0.000 0.806 239 E CB 0.065 29.757 29.700 -0.013 0.000 0.750 239 E HN 0.204 nan 8.360 nan 0.000 0.458 240 K N 0.275 120.652 120.400 -0.038 0.000 2.148 240 K HA -0.147 4.173 4.320 0.001 0.000 0.204 240 K C 2.335 178.952 176.600 0.028 0.000 1.050 240 K CA 0.768 57.054 56.287 -0.001 0.000 0.942 240 K CB -0.102 32.380 32.500 -0.029 0.000 0.724 240 K HN 0.072 nan 8.250 nan 0.000 0.446 241 R N 1.394 121.876 120.500 -0.029 0.000 2.056 241 R HA -0.041 4.299 4.340 0.001 0.000 0.227 241 R C 2.365 178.568 176.300 -0.162 0.000 1.149 241 R CA 0.853 56.867 56.100 -0.142 0.000 0.937 241 R CB -0.358 29.941 30.300 -0.001 0.000 0.835 241 R HN 0.044 nan 8.270 nan 0.000 0.430 242 L N 0.697 121.872 121.223 -0.080 0.000 2.034 242 L HA -0.262 4.079 4.340 0.001 0.000 0.217 242 L C 2.597 179.415 176.870 -0.087 0.000 1.077 242 L CA 1.487 56.283 54.840 -0.074 0.000 0.769 242 L CB -0.683 41.352 42.059 -0.040 0.000 0.890 242 L HN 0.147 nan 8.230 nan 0.000 0.435 243 V N -0.335 119.544 119.914 -0.059 0.000 2.287 243 V HA -0.343 3.777 4.120 0.001 0.000 0.248 243 V C 2.235 178.285 176.094 -0.073 0.000 1.053 243 V CA 2.331 64.602 62.300 -0.050 0.000 1.027 243 V CB -0.528 31.288 31.823 -0.012 0.000 0.646 243 V HN 0.414 nan 8.190 nan 0.000 0.447 244 F N 0.178 119.967 119.950 -0.268 0.000 2.102 244 F HA -0.205 4.322 4.527 0.000 0.000 0.298 244 F C 2.088 177.667 175.800 -0.368 0.000 1.105 244 F CA 1.965 59.739 58.000 -0.377 0.000 1.239 244 F CB -0.322 38.229 39.000 -0.750 0.000 0.991 244 F HN 0.153 nan 8.300 nan 0.000 0.474 245 L N 1.373 122.392 121.223 -0.339 0.000 2.043 245 L HA -0.253 4.087 4.340 0.001 0.000 0.212 245 L C 2.418 179.092 176.870 -0.326 0.000 1.075 245 L CA 2.172 56.799 54.840 -0.356 0.000 0.752 245 L CB -1.142 40.800 42.059 -0.195 0.000 0.891 245 L HN 0.269 nan 8.230 nan 0.000 0.432 246 K N -0.610 119.647 120.400 -0.238 0.000 2.057 246 K HA -0.257 4.063 4.320 0.001 0.000 0.207 246 K C 2.144 178.608 176.600 -0.225 0.000 1.049 246 K CA 1.696 57.871 56.287 -0.187 0.000 0.931 246 K CB -0.146 32.276 32.500 -0.130 0.000 0.714 246 K HN 0.622 nan 8.250 nan 0.000 0.440 247 E N 0.090 120.121 120.200 -0.280 0.000 2.072 247 E HA -0.151 4.199 4.350 0.001 0.000 0.191 247 E C 1.770 178.158 176.600 -0.353 0.000 0.985 247 E CA 1.175 57.406 56.400 -0.282 0.000 0.801 247 E CB 0.086 29.627 29.700 -0.265 0.000 0.750 247 E HN 0.088 nan 8.360 nan 0.000 0.452 248 V N 1.414 121.004 119.914 -0.540 0.000 2.490 248 V HA -0.228 3.893 4.120 0.001 0.000 0.250 248 V C 2.384 178.305 176.094 -0.288 0.000 1.061 248 V CA 1.297 63.308 62.300 -0.481 0.000 1.064 248 V CB -0.356 31.057 31.823 -0.684 0.000 0.670 248 V HN 0.389 nan 8.190 nan 0.000 0.461 249 L N -1.082 119.988 121.223 -0.254 0.000 2.141 249 L HA -0.119 4.221 4.340 0.001 0.000 0.209 249 L C 2.445 179.220 176.870 -0.159 0.000 1.094 249 L CA 0.845 55.580 54.840 -0.174 0.000 0.763 249 L CB -0.468 41.502 42.059 -0.148 0.000 0.908 249 L HN 0.308 nan 8.230 nan 0.000 0.437 250 L N 0.061 121.180 121.223 -0.174 0.000 1.976 250 L HA -0.234 4.107 4.340 0.001 0.000 0.209 250 L C 2.324 179.072 176.870 -0.202 0.000 1.071 250 L CA 1.881 56.623 54.840 -0.163 0.000 0.746 250 L CB -1.298 40.670 42.059 -0.152 0.000 0.890 250 L HN 0.271 nan 8.230 nan 0.000 0.432 251 D N -0.082 120.178 120.400 -0.232 0.000 2.157 251 D HA -0.253 4.387 4.640 0.001 0.000 0.191 251 D C 2.259 178.344 176.300 -0.358 0.000 1.004 251 D CA 1.396 55.206 54.000 -0.317 0.000 0.854 251 D CB -0.184 40.488 40.800 -0.213 0.000 0.936 251 D HN 0.351 nan 8.370 nan 0.000 0.446 252 I N 0.388 120.855 120.570 -0.172 0.000 2.315 252 I HA -0.195 3.975 4.170 0.001 0.000 0.248 252 I C 2.444 178.509 176.117 -0.087 0.000 1.117 252 I CA 0.753 62.013 61.300 -0.067 0.000 1.404 252 I CB -0.188 37.782 38.000 -0.049 0.000 1.071 252 I HN -0.032 nan 8.210 nan 0.000 0.419 253 K N 1.859 122.186 120.400 -0.122 0.000 2.057 253 K HA -0.176 4.144 4.320 0.001 0.000 0.207 253 K C 2.142 178.673 176.600 -0.115 0.000 1.049 253 K CA 1.553 57.778 56.287 -0.103 0.000 0.931 253 K CB -0.111 32.328 32.500 -0.101 0.000 0.714 253 K HN 0.297 nan 8.250 nan 0.000 0.440 254 R N -0.682 119.707 120.500 -0.185 0.000 2.092 254 R HA -0.094 4.246 4.340 0.001 0.000 0.231 254 R C 2.364 178.593 176.300 -0.118 0.000 1.119 254 R CA 1.581 57.572 56.100 -0.182 0.000 0.970 254 R CB -0.488 29.655 30.300 -0.261 0.000 0.864 254 R HN 0.517 nan 8.270 nan 0.000 0.440 255 H N 0.351 119.386 119.070 -0.059 0.000 2.389 255 H HA -0.019 4.537 4.556 0.000 0.000 0.299 255 H C 2.114 177.398 175.328 -0.074 0.000 1.081 255 H CA 0.893 56.907 56.048 -0.058 0.000 1.345 255 H CB 0.084 29.817 29.762 -0.048 0.000 1.393 255 H HN 0.065 nan 8.280 nan 0.000 0.520 256 L N 0.311 121.556 121.223 0.036 0.000 2.217 256 L HA -0.100 4.240 4.340 0.001 0.000 0.211 256 L C 0.961 177.783 176.870 -0.080 0.000 1.107 256 L CA 0.416 55.241 54.840 -0.025 0.000 0.783 256 L CB -0.178 41.864 42.059 -0.028 0.000 0.919 256 L HN 0.302 nan 8.230 nan 0.000 0.442 257 N N 1.074 119.729 118.700 -0.075 0.000 2.402 257 N HA 0.044 4.785 4.740 0.001 0.000 0.259 257 N C 0.983 176.415 175.510 -0.129 0.000 1.167 257 N CA -0.283 52.706 53.050 -0.101 0.000 0.949 257 N CB 0.646 39.087 38.487 -0.076 0.000 1.212 257 N HN 0.251 nan 8.380 nan 0.000 0.493 258 L N 2.809 123.893 121.223 -0.233 0.000 2.275 258 L HA -0.068 4.272 4.340 0.001 0.000 0.215 258 L C 2.061 178.829 176.870 -0.170 0.000 1.119 258 L CA 0.527 55.188 54.840 -0.299 0.000 0.790 258 L CB -0.261 41.392 42.059 -0.678 0.000 0.919 258 L HN 0.578 nan 8.230 nan 0.000 0.443 259 A N -0.829 121.912 122.820 -0.132 0.000 2.259 259 A HA -0.015 4.306 4.320 0.001 0.000 0.208 259 A C 1.933 179.520 177.584 0.005 0.000 1.201 259 A CA 0.276 52.306 52.037 -0.011 0.000 0.824 259 A CB -0.206 18.789 19.000 -0.009 0.000 0.838 259 A HN 0.264 nan 8.150 nan 0.000 0.485 260 E N 0.209 120.402 120.200 -0.012 0.000 2.216 260 E HA -0.041 4.310 4.350 0.001 0.000 0.192 260 E C -0.249 176.367 176.600 0.027 0.000 0.988 260 E CA 0.356 56.755 56.400 -0.002 0.000 0.834 260 E CB -0.004 29.685 29.700 -0.017 0.000 0.772 260 E HN 0.483 nan 8.360 nan 0.000 0.479 261 N N -0.408 118.322 118.700 0.050 0.000 2.361 261 N HA 0.052 4.792 4.740 0.001 0.000 0.302 261 N C 0.500 176.090 175.510 0.132 0.000 1.074 261 N CA -0.100 52.999 53.050 0.083 0.000 0.850 261 N CB 1.714 40.250 38.487 0.081 0.000 1.228 261 N HN -0.189 nan 8.380 nan 0.000 0.491 262 S N -0.353 115.439 115.700 0.152 0.000 2.507 262 S HA -0.094 4.376 4.470 0.001 0.000 0.235 262 S C 1.432 176.233 174.600 0.335 0.000 0.988 262 S CA 0.619 58.959 58.200 0.233 0.000 0.944 262 S CB -0.174 63.209 63.200 0.305 0.000 0.762 262 S HN 0.449 nan 8.310 nan 0.000 0.526 263 S N 0.829 116.672 115.700 0.238 0.000 2.400 263 S HA -0.127 4.344 4.470 0.001 0.000 0.232 263 S C 1.389 176.128 174.600 0.232 0.000 1.025 263 S CA 1.314 59.641 58.200 0.211 0.000 0.993 263 S CB -0.570 62.715 63.200 0.143 0.000 0.808 263 S HN 0.760 nan 8.310 nan 0.000 0.478 264 Y N 1.638 122.004 120.300 0.111 0.000 2.395 264 Y HA -0.022 4.528 4.550 0.001 0.000 0.293 264 Y C 1.844 177.838 175.900 0.156 0.000 1.123 264 Y CA 0.695 58.874 58.100 0.131 0.000 1.227 264 Y CB 0.036 38.562 38.460 0.110 0.000 1.012 264 Y HN 0.149 nan 8.280 nan 0.000 0.552 265 I N -0.702 119.916 120.570 0.080 0.000 2.233 265 I HA -0.260 3.910 4.170 0.001 0.000 0.243 265 I C 1.713 177.747 176.117 -0.139 0.000 1.093 265 I CA 1.471 62.720 61.300 -0.084 0.000 1.380 265 I CB -1.763 36.108 38.000 -0.214 0.000 1.067 265 I HN 0.333 nan 8.210 nan 0.000 0.413 266 H N 0.497 119.579 119.070 0.020 0.000 2.563 266 H HA 0.062 4.618 4.556 0.001 0.000 0.272 266 H C 2.166 177.460 175.328 -0.057 0.000 1.005 266 H CA 0.730 56.774 56.048 -0.006 0.000 1.171 266 H CB 0.372 30.137 29.762 0.004 0.000 1.351 266 H HN 0.279 nan 8.280 nan 0.000 0.602 267 V N -0.638 119.247 119.914 -0.047 0.000 2.949 267 V HA -0.093 4.028 4.120 0.001 0.000 0.245 267 V C 1.341 177.186 176.094 -0.414 0.000 1.086 267 V CA 0.729 62.892 62.300 -0.228 0.000 1.097 267 V CB -0.219 31.415 31.823 -0.314 0.000 0.762 267 V HN 0.112 nan 8.190 nan 0.000 0.470 268 Y N 0.451 120.658 120.300 -0.155 0.000 2.500 268 Y HA 0.282 4.832 4.550 0.001 0.000 0.270 268 Y C 2.541 178.392 175.900 -0.083 0.000 1.134 268 Y CA 1.043 59.066 58.100 -0.128 0.000 1.293 268 Y CB -0.077 38.273 38.460 -0.182 0.000 1.063 268 Y HN 0.207 nan 8.280 nan 0.000 0.534 269 R N 0.832 121.345 120.500 0.021 0.000 2.075 269 R HA -0.132 4.208 4.340 0.001 0.000 0.226 269 R C 2.146 178.455 176.300 0.016 0.000 1.114 269 R CA 1.517 57.624 56.100 0.012 0.000 0.972 269 R CB -0.097 30.197 30.300 -0.010 0.000 0.869 269 R HN 0.344 nan 8.270 nan 0.000 0.437 270 E N 0.199 120.400 120.200 0.001 0.000 2.072 270 E HA -0.183 4.167 4.350 0.001 0.000 0.190 270 E C 1.902 178.487 176.600 -0.026 0.000 0.982 270 E CA 0.863 57.258 56.400 -0.008 0.000 0.803 270 E CB 0.019 29.707 29.700 -0.019 0.000 0.755 270 E HN 0.244 nan 8.360 nan 0.000 0.453 271 L N 1.964 123.153 121.223 -0.057 0.000 1.970 271 L HA -0.208 4.133 4.340 0.001 0.000 0.212 271 L C 2.322 179.195 176.870 0.004 0.000 1.071 271 L CA 2.458 57.272 54.840 -0.043 0.000 0.751 271 L CB -0.867 41.145 42.059 -0.079 0.000 0.889 271 L HN 0.197 nan 8.230 nan 0.000 0.432 272 E N -0.670 119.543 120.200 0.023 0.000 2.070 272 E HA -0.348 4.003 4.350 0.001 0.000 0.197 272 E C 2.131 178.738 176.600 0.013 0.000 1.004 272 E CA 1.787 58.202 56.400 0.025 0.000 0.805 272 E CB -0.386 29.332 29.700 0.030 0.000 0.744 272 E HN 0.777 nan 8.360 nan 0.000 0.451 273 Q N -0.136 119.670 119.800 0.010 0.000 2.291 273 Q HA -0.123 4.217 4.340 0.001 0.000 0.206 273 Q C 1.900 177.902 176.000 0.003 0.000 0.976 273 Q CA 1.306 57.114 55.803 0.007 0.000 0.875 273 Q CB -0.122 28.622 28.738 0.010 0.000 0.927 273 Q HN 0.304 nan 8.270 nan 0.000 0.450 274 A N 1.297 124.118 122.820 0.001 0.000 1.898 274 A HA -0.021 4.300 4.320 0.001 0.000 0.214 274 A C 2.045 179.630 177.584 0.002 0.000 1.183 274 A CA 0.999 53.035 52.037 -0.001 0.000 0.622 274 A CB -0.401 18.597 19.000 -0.003 0.000 0.824 274 A HN 0.429 nan 8.150 nan 0.000 0.444 275 I N -0.893 119.681 120.570 0.007 0.000 2.286 275 I HA -0.195 3.975 4.170 0.001 0.000 0.245 275 I C 2.549 178.665 176.117 -0.002 0.000 1.104 275 I CA 0.966 62.269 61.300 0.005 0.000 1.397 275 I CB -0.349 37.656 38.000 0.009 0.000 1.072 275 I HN 0.238 nan 8.210 nan 0.000 0.417 276 R N 0.908 121.407 120.500 -0.000 0.000 2.241 276 R HA -0.082 4.259 4.340 0.001 0.000 0.224 276 R C 2.279 178.578 176.300 -0.002 0.000 1.101 276 R CA 1.104 57.203 56.100 -0.002 0.000 0.995 276 R CB -0.501 29.799 30.300 0.001 0.000 0.870 276 R HN 0.450 nan 8.270 nan 0.000 0.463 277 G N 1.273 110.071 108.800 -0.003 0.000 2.443 277 G HA2 -0.101 3.859 3.960 0.001 0.000 0.219 277 G HA3 -0.101 3.859 3.960 0.001 0.000 0.219 277 G C 0.580 175.475 174.900 -0.009 0.000 1.131 277 G CA 0.423 45.520 45.100 -0.005 0.000 0.775 277 G HN 0.378 nan 8.290 nan 0.000 0.547 278 A N 0.323 123.136 122.820 -0.012 0.000 2.565 278 A HA 0.366 4.686 4.320 0.001 0.000 0.237 278 A C -0.319 177.258 177.584 -0.011 0.000 1.053 278 A CA 0.376 52.402 52.037 -0.018 0.000 0.755 278 A CB 0.231 19.218 19.000 -0.023 0.000 0.980 278 A HN 0.174 nan 8.150 nan 0.000 0.506 279 D N 1.436 121.830 120.400 -0.009 0.000 2.476 279 D HA 0.541 5.181 4.640 0.001 0.000 0.251 279 D C 0.780 177.087 176.300 0.013 0.000 1.291 279 D CA 0.291 54.295 54.000 0.007 0.000 0.939 279 D CB 1.370 42.182 40.800 0.019 0.000 1.221 279 D HN 0.462 nan 8.370 nan 0.000 0.567 280 A N 3.928 126.754 122.820 0.009 0.000 1.851 280 A HA -0.214 4.106 4.320 0.001 0.000 0.216 280 A C 1.888 179.505 177.584 0.054 0.000 1.195 280 A CA 1.448 53.494 52.037 0.015 0.000 0.622 280 A CB -0.379 18.624 19.000 0.005 0.000 0.831 280 A HN 0.642 nan 8.150 nan 0.000 0.444 281 Q N -0.470 119.363 119.800 0.055 0.000 2.170 281 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 281 Q C 1.643 177.708 176.000 0.109 0.000 0.976 281 Q CA 1.493 57.342 55.803 0.076 0.000 0.858 281 Q CB -0.635 28.138 28.738 0.058 0.000 0.907 281 Q HN 0.715 nan 8.270 nan 0.000 0.433 282 E N 1.535 121.796 120.200 0.102 0.000 2.106 282 E HA -0.151 4.200 4.350 0.001 0.000 0.192 282 E C 0.979 177.709 176.600 0.216 0.000 0.984 282 E CA 1.024 57.503 56.400 0.132 0.000 0.806 282 E CB 0.128 29.883 29.700 0.092 0.000 0.750 282 E HN 0.305 nan 8.360 nan 0.000 0.458 283 D N 0.392 120.916 120.400 0.208 0.000 2.117 283 D HA -0.096 4.544 4.640 0.001 0.000 0.198 283 D C 2.158 178.779 176.300 0.535 0.000 0.982 283 D CA 0.590 54.801 54.000 0.351 0.000 0.828 283 D CB -0.244 40.658 40.800 0.170 0.000 0.967 283 D HN 0.194 nan 8.370 nan 0.000 0.464 284 L N 0.342 121.770 121.223 0.343 0.000 1.976 284 L HA -0.162 4.178 4.340 0.001 0.000 0.209 284 L C 2.619 179.667 176.870 0.296 0.000 1.071 284 L CA 1.239 56.263 54.840 0.305 0.000 0.746 284 L CB -0.416 41.750 42.059 0.179 0.000 0.890 284 L HN 0.007 nan 8.230 nan 0.000 0.432 285 R N -0.377 120.263 120.500 0.234 0.000 2.103 285 R HA -0.283 4.058 4.340 0.001 0.000 0.242 285 R C 2.267 178.699 176.300 0.221 0.000 1.142 285 R CA 2.353 58.566 56.100 0.188 0.000 0.960 285 R CB -0.646 29.745 30.300 0.152 0.000 0.858 285 R HN 0.463 nan 8.270 nan 0.000 0.439 286 W N 0.410 121.797 121.300 0.145 0.000 2.342 286 W HA -0.232 4.428 4.660 0.001 0.000 0.297 286 W C 1.725 178.314 176.519 0.116 0.000 1.213 286 W CA 1.598 59.021 57.345 0.131 0.000 1.251 286 W CB -0.479 29.082 29.460 0.168 0.000 1.136 286 W HN 0.169 nan 8.180 nan 0.000 0.526 287 F N 1.203 121.112 119.950 -0.068 0.000 2.293 287 F HA -0.005 4.522 4.527 0.001 0.000 0.297 287 F C 2.728 178.336 175.800 -0.320 0.000 1.089 287 F CA 2.088 59.849 58.000 -0.399 0.000 1.377 287 F CB -0.704 38.183 39.000 -0.189 0.000 1.051 287 F HN -0.177 nan 8.300 nan 0.000 0.511 288 R N 0.302 120.803 120.500 0.001 0.000 2.096 288 R HA -0.193 4.147 4.340 0.001 0.000 0.240 288 R C 2.100 178.277 176.300 -0.204 0.000 1.139 288 R CA 2.189 58.259 56.100 -0.050 0.000 0.952 288 R CB -0.600 29.720 30.300 0.033 0.000 0.854 288 R HN 0.406 nan 8.270 nan 0.000 0.436 289 S N -2.124 113.435 115.700 -0.235 0.000 2.548 289 S HA 0.026 4.496 4.470 0.001 0.000 0.215 289 S C 1.563 175.942 174.600 -0.369 0.000 0.976 289 S CA 0.707 58.768 58.200 -0.231 0.000 0.908 289 S CB 0.695 63.809 63.200 -0.143 0.000 0.781 289 S HN 0.307 nan 8.310 nan 0.000 0.519 290 T N 0.371 114.556 114.554 -0.616 0.000 3.018 290 T HA 0.316 4.666 4.350 0.001 0.000 0.246 290 T C 1.381 175.647 174.700 -0.723 0.000 1.026 290 T CA 0.617 62.261 62.100 -0.759 0.000 1.081 290 T CB 0.090 68.122 68.868 -1.392 0.000 0.970 290 T HN 0.402 nan 8.240 nan 0.000 0.475 291 S N -0.585 114.573 115.700 -0.905 0.000 2.679 291 S HA 0.437 4.907 4.470 0.001 0.000 0.258 291 S C 0.748 174.982 174.600 -0.609 0.000 1.068 291 S CA -0.108 57.559 58.200 -0.887 0.000 1.115 291 S CB 1.008 63.283 63.200 -1.542 0.000 1.078 291 S HN 0.521 nan 8.310 nan 0.000 0.603 292 G N 1.807 110.319 108.800 -0.480 0.000 3.039 292 G HA2 0.415 4.375 3.960 0.001 0.000 0.159 292 G HA3 0.415 4.375 3.960 0.001 0.000 0.159 292 G C -2.332 172.486 174.900 -0.138 0.000 1.284 292 G CA -0.811 44.156 45.100 -0.222 0.000 0.996 292 G HN -0.018 nan 8.290 nan 0.000 0.592 293 P HA 0.073 nan 4.420 nan 0.000 0.231 293 P C 1.468 178.756 177.300 -0.020 0.000 1.158 293 P CA 1.251 64.343 63.100 -0.014 0.000 0.763 293 P CB 0.144 31.857 31.700 0.022 0.000 0.805 294 G N -1.422 107.341 108.800 -0.062 0.000 2.603 294 G HA2 0.013 3.973 3.960 0.001 0.000 0.214 294 G HA3 0.013 3.973 3.960 0.001 0.000 0.214 294 G C 0.609 175.456 174.900 -0.089 0.000 1.140 294 G CA -0.128 44.936 45.100 -0.060 0.000 0.800 294 G HN 0.186 nan 8.290 nan 0.000 0.533 295 M N 1.790 121.308 119.600 -0.137 0.000 2.251 295 M HA 0.134 4.614 4.480 0.001 0.000 0.343 295 M C -1.910 174.315 176.300 -0.126 0.000 1.245 295 M CA -1.026 54.181 55.300 -0.156 0.000 1.061 295 M CB 0.405 32.887 32.600 -0.197 0.000 1.723 295 M HN -0.072 nan 8.290 nan 0.000 0.449 296 P HA 0.252 nan 4.420 nan 0.000 0.271 296 P C -0.948 176.231 177.300 -0.201 0.000 1.233 296 P CA -0.271 62.759 63.100 -0.116 0.000 0.789 296 P CB 0.551 32.194 31.700 -0.096 0.000 0.951 297 M N 1.406 120.844 119.600 -0.270 0.000 2.325 297 M HA 0.316 4.797 4.480 0.001 0.000 0.285 297 M C -1.954 174.035 176.300 -0.518 0.000 1.119 297 M CA -0.555 54.435 55.300 -0.517 0.000 0.959 297 M CB 1.436 33.472 32.600 -0.941 0.000 1.737 297 M HN 0.015 nan 8.290 nan 0.000 0.486 298 N N 4.120 122.580 118.700 -0.399 0.000 2.555 298 N HA 0.243 4.984 4.740 0.001 0.000 0.244 298 N C -1.411 173.961 175.510 -0.229 0.000 1.114 298 N CA 0.084 52.995 53.050 -0.232 0.000 0.963 298 N CB 0.057 38.468 38.487 -0.127 0.000 1.276 298 N HN 0.631 nan 8.380 nan 0.000 0.510 299 W N 2.143 123.437 121.300 -0.010 0.000 2.112 299 W HA 0.189 4.850 4.660 0.001 0.000 0.349 299 W C -1.224 175.294 176.519 -0.002 0.000 1.289 299 W CA -1.154 56.187 57.345 -0.007 0.000 1.256 299 W CB -0.454 29.003 29.460 -0.004 0.000 1.148 299 W HN 0.351 nan 8.180 nan 0.000 0.590 300 P HA -0.002 nan 4.420 nan 0.000 0.267 300 P C -0.934 176.446 177.300 0.134 0.000 1.200 300 P CA 0.109 63.300 63.100 0.153 0.000 0.772 300 P CB 0.524 32.309 31.700 0.142 0.000 0.855 301 Q N 0.344 120.202 119.800 0.097 0.000 2.534 301 Q HA 0.422 4.763 4.340 0.001 0.000 0.290 301 Q C -1.472 174.599 176.000 0.119 0.000 0.991 301 Q CA -0.906 54.966 55.803 0.114 0.000 0.783 301 Q CB 1.494 30.293 28.738 0.102 0.000 1.470 301 Q HN 0.316 nan 8.270 nan 0.000 0.406 302 F N 1.440 121.404 119.950 0.023 0.000 2.506 302 F HA 0.400 4.928 4.527 0.001 0.000 0.371 302 F C -0.118 175.690 175.800 0.013 0.000 1.078 302 F CA 0.670 58.680 58.000 0.016 0.000 1.195 302 F CB 0.317 39.324 39.000 0.012 0.000 1.099 302 F HN 0.517 nan 8.300 nan 0.000 0.548 303 E N 3.675 123.570 120.200 -0.507 0.000 2.210 303 E HA 0.683 5.034 4.350 0.001 0.000 0.266 303 E C -0.753 175.558 176.600 -0.482 0.000 0.883 303 E CA -0.187 56.016 56.400 -0.327 0.000 0.761 303 E CB 1.145 30.739 29.700 -0.177 0.000 1.156 303 E HN 0.945 nan 8.360 nan 0.000 0.412 304 E N 0.000 120.073 120.200 -0.212 0.000 2.725 304 E HA 0.000 4.350 4.350 0.001 0.000 0.291 304 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 304 E CB 0.000 29.750 29.700 0.082 0.000 0.812 304 E HN 0.000 nan 8.360 nan 0.000 0.440