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 1c1h_1_A DATA FIRST_RESID 5 DATA SEQUENCE KMGLLVMAYG TPYKEEDIER YYTHIRRGRK PEPEMLQDLK DRYEAIGGIS DATA SEQUENCE PLAQITEQQA HNLEQHLNEI QDEITFKAYI GLKHIEPFIE DAVAEMHKDG DATA SEQUENCE ITEAVSIVLA PHFSTFSVQS YNKRAKEEAE KLGGLTITSV ESWYDEPKFV DATA SEQUENCE TYWVDRVKET YASMPEDERE NAMLIVSAHS LPEKIKEFGD PYPDQLHESA DATA SEQUENCE KLIAEGAGVS EYAVGWQSEG NTPDPWLGPD VQDLTRDLFE QKGYQAFVYV DATA SEQUENCE PVGFVADHLE VLYDNDYECK VVTDDIGASY YRPEMPNAKP EFIDALATVV DATA SEQUENCE LKKLGR 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.537 176.600 -0.105 0.000 0.988 5 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 5 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 6 M N 3.219 122.704 119.600 -0.193 0.000 2.363 6 M HA 0.554 5.033 4.480 -0.002 0.000 0.343 6 M C 0.084 176.392 176.300 0.013 0.000 1.165 6 M CA -0.414 54.794 55.300 -0.152 0.000 1.046 6 M CB 1.413 33.813 32.600 -0.333 0.000 1.648 6 M HN 0.768 nan 8.290 nan 0.000 0.452 7 G N 3.279 112.128 108.800 0.082 0.000 2.415 7 G HA2 0.477 4.436 3.960 -0.002 0.000 0.269 7 G HA3 0.477 4.436 3.960 -0.002 0.000 0.269 7 G C -1.539 173.517 174.900 0.260 0.000 1.209 7 G CA -0.543 44.670 45.100 0.188 0.000 0.835 7 G HN 0.650 nan 8.290 nan 0.000 0.534 8 L N 3.205 124.628 121.223 0.333 0.000 2.366 8 L HA 0.475 4.814 4.340 -0.002 0.000 0.266 8 L C -0.734 176.270 176.870 0.223 0.000 1.010 8 L CA -0.969 54.026 54.840 0.258 0.000 0.879 8 L CB 1.405 43.588 42.059 0.206 0.000 1.228 8 L HN 0.374 nan 8.230 nan 0.000 0.439 9 L N 6.288 127.611 121.223 0.167 0.000 2.295 9 L HA 0.478 4.817 4.340 -0.002 0.000 0.288 9 L C -0.844 176.105 176.870 0.131 0.000 1.079 9 L CA 0.121 55.053 54.840 0.154 0.000 0.830 9 L CB 1.011 43.133 42.059 0.105 0.000 1.200 9 L HN 0.371 nan 8.230 nan 0.000 0.438 10 V N 7.063 127.059 119.914 0.137 0.000 2.350 10 V HA 0.459 4.578 4.120 -0.002 0.000 0.276 10 V C 0.378 176.560 176.094 0.146 0.000 1.028 10 V CA -0.343 62.032 62.300 0.125 0.000 0.860 10 V CB 1.097 32.982 31.823 0.103 0.000 0.990 10 V HN 0.777 nan 8.190 nan 0.000 0.453 11 M N 3.935 123.642 119.600 0.178 0.000 2.598 11 M HA 0.906 5.385 4.480 -0.002 0.000 0.317 11 M C -0.231 176.216 176.300 0.245 0.000 1.179 11 M CA -0.469 54.934 55.300 0.172 0.000 0.936 11 M CB 2.408 35.117 32.600 0.181 0.000 1.713 11 M HN 0.719 nan 8.290 nan 0.000 0.460 12 A N 0.380 123.301 122.820 0.168 0.000 2.581 12 A HA 0.444 4.763 4.320 -0.002 0.000 0.290 12 A C -0.757 176.949 177.584 0.202 0.000 1.119 12 A CA -0.625 51.588 52.037 0.294 0.000 0.670 12 A CB 0.272 19.454 19.000 0.302 0.000 1.280 12 A HN 0.892 nan 8.150 nan 0.000 0.425 13 Y N 1.023 121.468 120.300 0.242 0.000 2.145 13 Y HA 0.288 4.837 4.550 -0.002 0.000 0.286 13 Y C 1.293 177.322 175.900 0.215 0.000 1.145 13 Y CA 2.502 60.743 58.100 0.236 0.000 1.148 13 Y CB -0.146 38.509 38.460 0.326 0.000 0.981 13 Y HN 2.022 nan 8.280 nan 0.000 0.507 14 G N -0.484 108.507 108.800 0.318 0.000 2.650 14 G HA2 0.065 4.024 3.960 -0.002 0.000 0.686 14 G HA3 0.065 4.024 3.960 -0.002 0.000 0.686 14 G C -0.947 174.018 174.900 0.108 0.000 1.205 14 G CA -0.420 44.775 45.100 0.158 0.000 0.781 14 G HN 0.323 nan 8.290 nan 0.000 0.648 15 T N 3.190 117.607 114.554 -0.228 0.000 2.933 15 T HA 0.671 5.020 4.350 -0.002 0.000 0.305 15 T C -2.741 171.584 174.700 -0.625 0.000 1.092 15 T CA -0.734 61.044 62.100 -0.536 0.000 1.008 15 T CB 2.563 71.126 68.868 -0.507 0.000 1.102 15 T HN 0.507 nan 8.240 nan 0.000 0.469 16 P HA 0.087 nan 4.420 nan 0.000 0.264 16 P C -0.145 176.966 177.300 -0.316 0.000 1.183 16 P CA 0.135 62.960 63.100 -0.459 0.000 0.763 16 P CB 0.345 31.761 31.700 -0.474 0.000 0.807 17 Y N 1.515 121.677 120.300 -0.230 0.000 2.475 17 Y HA 0.077 4.626 4.550 -0.002 0.000 0.289 17 Y C 1.018 176.829 175.900 -0.149 0.000 1.121 17 Y CA 1.261 59.262 58.100 -0.164 0.000 1.257 17 Y CB 0.230 38.617 38.460 -0.121 0.000 1.026 17 Y HN 0.211 nan 8.280 nan 0.000 0.555 18 K N -0.419 119.975 120.400 -0.011 0.000 2.469 18 K HA 0.102 4.421 4.320 -0.002 0.000 0.254 18 K C 0.646 177.189 176.600 -0.094 0.000 0.939 18 K CA -0.696 55.564 56.287 -0.045 0.000 0.812 18 K CB 2.233 34.726 32.500 -0.012 0.000 1.301 18 K HN -0.244 nan 8.250 nan 0.000 0.433 19 E N 2.503 122.649 120.200 -0.091 0.000 2.130 19 E HA -0.246 4.103 4.350 -0.002 0.000 0.196 19 E C 0.994 177.570 176.600 -0.039 0.000 0.998 19 E CA 1.907 58.255 56.400 -0.087 0.000 0.806 19 E CB 0.324 29.994 29.700 -0.050 0.000 0.738 19 E HN 0.758 nan 8.360 nan 0.000 0.459 20 E N -0.260 119.928 120.200 -0.019 0.000 2.401 20 E HA -0.168 4.181 4.350 -0.002 0.000 0.199 20 E C 0.717 177.329 176.600 0.021 0.000 1.023 20 E CA 1.101 57.504 56.400 0.006 0.000 0.859 20 E CB -0.041 29.661 29.700 0.004 0.000 0.780 20 E HN 0.121 nan 8.360 nan 0.000 0.523 21 D N 0.638 121.041 120.400 0.006 0.000 2.360 21 D HA 0.136 4.775 4.640 -0.002 0.000 0.210 21 D C 1.776 178.125 176.300 0.082 0.000 1.047 21 D CA 0.017 54.038 54.000 0.035 0.000 0.854 21 D CB 0.085 40.889 40.800 0.007 0.000 0.936 21 D HN 0.279 nan 8.370 nan 0.000 0.514 22 I N 1.077 121.686 120.570 0.065 0.000 2.163 22 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 22 I C 2.465 178.755 176.117 0.287 0.000 1.085 22 I CA 1.322 62.724 61.300 0.170 0.000 1.347 22 I CB -0.113 37.974 38.000 0.145 0.000 1.044 22 I HN 0.011 nan 8.210 nan 0.000 0.408 23 E N 1.298 121.628 120.200 0.217 0.000 2.085 23 E HA -0.320 4.029 4.350 -0.002 0.000 0.194 23 E C 2.286 179.023 176.600 0.229 0.000 0.994 23 E CA 1.657 58.190 56.400 0.220 0.000 0.801 23 E CB -0.049 29.731 29.700 0.134 0.000 0.743 23 E HN 0.310 nan 8.360 nan 0.000 0.453 24 R N -0.400 120.224 120.500 0.207 0.000 2.096 24 R HA -0.218 4.121 4.340 -0.002 0.000 0.235 24 R C 2.309 178.794 176.300 0.308 0.000 1.127 24 R CA 1.736 57.966 56.100 0.218 0.000 0.968 24 R CB -0.875 29.536 30.300 0.185 0.000 0.861 24 R HN 0.343 nan 8.270 nan 0.000 0.440 25 Y N 0.028 120.430 120.300 0.169 0.000 2.145 25 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 25 Y C 1.861 177.876 175.900 0.193 0.000 1.145 25 Y CA 1.834 60.028 58.100 0.157 0.000 1.148 25 Y CB -0.761 37.756 38.460 0.096 0.000 0.981 25 Y HN 0.219 nan 8.280 nan 0.000 0.507 26 Y N 0.173 120.504 120.300 0.051 0.000 2.181 26 Y HA -0.287 4.263 4.550 0.001 0.000 0.288 26 Y C 2.395 178.255 175.900 -0.066 0.000 1.146 26 Y CA 1.517 59.564 58.100 -0.088 0.000 1.164 26 Y CB -0.141 38.332 38.460 0.021 0.000 0.982 26 Y HN 0.143 nan 8.280 nan 0.000 0.515 27 T N -1.060 113.611 114.554 0.194 0.000 2.746 27 T HA -0.261 4.089 4.350 -0.002 0.000 0.267 27 T C 1.687 176.434 174.700 0.079 0.000 1.039 27 T CA 1.565 63.717 62.100 0.086 0.000 1.142 27 T CB -0.528 68.391 68.868 0.086 0.000 0.866 27 T HN 0.501 nan 8.240 nan 0.000 0.444 28 H N 0.884 119.978 119.070 0.039 0.000 2.353 28 H HA 0.059 4.617 4.556 0.002 0.000 0.300 28 H C 2.252 177.541 175.328 -0.064 0.000 1.090 28 H CA 1.234 57.308 56.048 0.043 0.000 1.327 28 H CB -0.347 29.506 29.762 0.151 0.000 1.383 28 H HN 0.343 nan 8.280 nan 0.000 0.508 29 I N 0.409 120.885 120.570 -0.158 0.000 2.286 29 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 29 I C 1.998 178.071 176.117 -0.075 0.000 1.115 29 I CA 1.059 62.110 61.300 -0.417 0.000 1.392 29 I CB -0.137 37.583 38.000 -0.466 0.000 1.065 29 I HN 0.069 nan 8.210 nan 0.000 0.418 30 R N 0.958 121.457 120.500 -0.002 0.000 2.346 30 R HA 0.145 4.484 4.340 -0.002 0.000 0.225 30 R C -0.162 176.127 176.300 -0.018 0.000 0.987 30 R CA -0.080 56.022 56.100 0.003 0.000 1.106 30 R CB -0.038 30.244 30.300 -0.030 0.000 1.090 30 R HN 0.204 nan 8.270 nan 0.000 0.502 31 R N -0.334 120.146 120.500 -0.032 0.000 3.205 31 R HA -0.216 4.123 4.340 -0.002 0.000 0.249 31 R C 0.603 176.858 176.300 -0.075 0.000 0.937 31 R CA 0.332 56.392 56.100 -0.067 0.000 0.641 31 R CB -2.211 28.072 30.300 -0.029 0.000 1.114 31 R HN 0.658 nan 8.270 nan 0.000 0.451 32 G N -0.450 108.300 108.800 -0.082 0.000 2.175 32 G HA2 -0.351 3.609 3.960 -0.002 0.000 0.244 32 G HA3 -0.351 3.609 3.960 -0.002 0.000 0.244 32 G C 0.030 174.907 174.900 -0.038 0.000 0.982 32 G CA 0.331 45.395 45.100 -0.059 0.000 0.641 32 G HN 0.412 nan 8.290 nan 0.000 0.527 33 R N 0.838 121.313 120.500 -0.042 0.000 2.265 33 R HA 0.532 4.871 4.340 -0.002 0.000 0.328 33 R C 0.358 176.616 176.300 -0.070 0.000 0.969 33 R CA -0.666 55.405 56.100 -0.049 0.000 0.832 33 R CB 1.258 31.527 30.300 -0.053 0.000 1.139 33 R HN 0.162 nan 8.270 nan 0.000 0.457 34 K N 4.456 124.820 120.400 -0.060 0.000 2.485 34 K HA 0.044 4.363 4.320 -0.002 0.000 0.277 34 K C -1.949 174.557 176.600 -0.157 0.000 0.990 34 K CA -1.032 55.211 56.287 -0.074 0.000 0.994 34 K CB 0.368 32.842 32.500 -0.043 0.000 0.906 34 K HN 0.351 nan 8.250 nan 0.000 0.488 35 P HA 0.018 nan 4.420 nan 0.000 0.274 35 P C -0.653 176.503 177.300 -0.240 0.000 1.231 35 P CA -0.152 62.678 63.100 -0.450 0.000 0.790 35 P CB 0.678 31.836 31.700 -0.904 0.000 0.951 36 E N 2.740 122.815 120.200 -0.209 0.000 2.418 36 E HA 0.036 4.385 4.350 -0.002 0.000 0.261 36 E C -1.513 175.038 176.600 -0.081 0.000 1.070 36 E CA -1.684 54.649 56.400 -0.112 0.000 0.931 36 E CB -0.645 29.003 29.700 -0.087 0.000 0.954 36 E HN 0.330 nan 8.360 nan 0.000 0.439 37 P HA -0.227 nan 4.420 nan 0.000 0.217 37 P C 1.229 178.525 177.300 -0.006 0.000 1.162 37 P CA 1.675 64.764 63.100 -0.019 0.000 0.901 37 P CB 0.283 31.976 31.700 -0.013 0.000 0.793 38 E N -1.286 118.908 120.200 -0.011 0.000 2.106 38 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 38 E C 1.986 178.593 176.600 0.012 0.000 0.984 38 E CA 0.760 57.160 56.400 -0.000 0.000 0.806 38 E CB -0.438 29.258 29.700 -0.006 0.000 0.750 38 E HN 0.101 nan 8.360 nan 0.000 0.458 39 M N 0.328 119.926 119.600 -0.003 0.000 2.117 39 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 39 M C 2.112 178.498 176.300 0.143 0.000 1.065 39 M CA 1.174 56.491 55.300 0.028 0.000 1.114 39 M CB -0.030 32.519 32.600 -0.085 0.000 1.361 39 M HN 0.272 nan 8.290 nan 0.000 0.408 40 L N 0.631 121.903 121.223 0.083 0.000 2.017 40 L HA -0.195 4.145 4.340 -0.002 0.000 0.208 40 L C 2.387 179.351 176.870 0.155 0.000 1.073 40 L CA 2.060 57.016 54.840 0.193 0.000 0.745 40 L CB -1.111 41.009 42.059 0.101 0.000 0.894 40 L HN 0.406 nan 8.230 nan 0.000 0.432 41 Q N -0.197 119.652 119.800 0.081 0.000 2.135 41 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 41 Q C 1.849 177.869 176.000 0.033 0.000 0.981 41 Q CA 2.102 57.936 55.803 0.053 0.000 0.856 41 Q CB -0.407 28.348 28.738 0.028 0.000 0.902 41 Q HN 0.584 nan 8.270 nan 0.000 0.425 42 D N -0.569 119.848 120.400 0.028 0.000 2.123 42 D HA -0.157 4.483 4.640 -0.002 0.000 0.196 42 D C 1.715 177.966 176.300 -0.082 0.000 0.992 42 D CA 1.032 55.019 54.000 -0.022 0.000 0.833 42 D CB -0.272 40.522 40.800 -0.010 0.000 0.954 42 D HN 0.282 nan 8.370 nan 0.000 0.455 43 L N 1.105 122.310 121.223 -0.030 0.000 2.056 43 L HA -0.098 4.242 4.340 -0.002 0.000 0.207 43 L C 1.851 178.672 176.870 -0.082 0.000 1.078 43 L CA 1.742 56.497 54.840 -0.142 0.000 0.749 43 L CB -0.320 41.681 42.059 -0.095 0.000 0.901 43 L HN -0.148 nan 8.230 nan 0.000 0.433 44 K N -0.431 120.015 120.400 0.077 0.000 2.063 44 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 44 K C 1.739 178.375 176.600 0.059 0.000 1.048 44 K CA 1.608 57.981 56.287 0.144 0.000 0.928 44 K CB -0.257 32.308 32.500 0.109 0.000 0.713 44 K HN 0.372 nan 8.250 nan 0.000 0.442 45 D N 0.247 120.634 120.400 -0.022 0.000 2.144 45 D HA -0.111 4.529 4.640 -0.002 0.000 0.199 45 D C 1.908 178.133 176.300 -0.125 0.000 0.984 45 D CA 1.029 54.995 54.000 -0.056 0.000 0.834 45 D CB -0.020 40.741 40.800 -0.065 0.000 0.955 45 D HN 0.149 nan 8.370 nan 0.000 0.465 46 R N -0.515 119.815 120.500 -0.283 0.000 2.075 46 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 46 R C 2.354 178.481 176.300 -0.289 0.000 1.126 46 R CA 0.803 56.603 56.100 -0.500 0.000 0.963 46 R CB -0.390 29.349 30.300 -0.935 0.000 0.858 46 R HN 0.362 nan 8.270 nan 0.000 0.435 47 Y N 1.056 121.279 120.300 -0.128 0.000 2.181 47 Y HA -0.203 4.346 4.550 -0.002 0.000 0.288 47 Y C 2.388 178.263 175.900 -0.041 0.000 1.146 47 Y CA 1.126 59.185 58.100 -0.069 0.000 1.164 47 Y CB 0.025 38.450 38.460 -0.060 0.000 0.982 47 Y HN 0.160 nan 8.280 nan 0.000 0.515 48 E N 0.009 120.271 120.200 0.104 0.000 2.051 48 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 48 E C 2.443 179.060 176.600 0.028 0.000 0.991 48 E CA 0.885 57.316 56.400 0.052 0.000 0.799 48 E CB -0.305 29.408 29.700 0.022 0.000 0.748 48 E HN 0.472 nan 8.360 nan 0.000 0.449 49 A N 1.860 124.683 122.820 0.005 0.000 1.986 49 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 49 A C 2.164 179.765 177.584 0.028 0.000 1.171 49 A CA 1.420 53.456 52.037 -0.002 0.000 0.640 49 A CB -0.877 18.131 19.000 0.015 0.000 0.811 49 A HN 0.428 nan 8.150 nan 0.000 0.451 50 I N -4.903 115.708 120.570 0.068 0.000 3.806 50 I HA 0.520 4.689 4.170 -0.002 0.000 0.321 50 I C 1.063 177.221 176.117 0.067 0.000 1.315 50 I CA 0.529 61.876 61.300 0.080 0.000 1.148 50 I CB -0.252 37.819 38.000 0.118 0.000 1.028 50 I HN 0.326 nan 8.210 nan 0.000 0.415 51 G N 0.693 109.523 108.800 0.050 0.000 2.176 51 G HA2 0.034 3.993 3.960 -0.002 0.000 0.232 51 G HA3 0.034 3.993 3.960 -0.002 0.000 0.232 51 G C 0.542 175.466 174.900 0.040 0.000 0.986 51 G CA -0.221 44.902 45.100 0.039 0.000 0.643 51 G HN 1.593 nan 8.290 nan 0.000 0.522 52 G N -1.587 107.249 108.800 0.060 0.000 2.576 52 G HA2 0.220 4.179 3.960 -0.002 0.000 0.686 52 G HA3 0.220 4.179 3.960 -0.002 0.000 0.686 52 G C 0.444 175.360 174.900 0.027 0.000 1.242 52 G CA -0.036 45.088 45.100 0.039 0.000 0.819 52 G HN 1.175 nan 8.290 nan 0.000 0.655 53 I N 1.067 121.601 120.570 -0.059 0.000 2.716 53 I HA -0.027 4.142 4.170 -0.002 0.000 0.259 53 I C 2.752 178.774 176.117 -0.159 0.000 1.172 53 I CA 1.689 62.873 61.300 -0.193 0.000 1.478 53 I CB -0.100 37.577 38.000 -0.539 0.000 1.104 53 I HN 0.895 nan 8.210 nan 0.000 0.439 54 S N 1.995 117.632 115.700 -0.105 0.000 2.381 54 S HA -0.166 4.303 4.470 -0.002 0.000 0.230 54 S C -0.196 174.364 174.600 -0.067 0.000 1.052 54 S CA 1.624 59.776 58.200 -0.080 0.000 1.068 54 S CB -2.372 60.803 63.200 -0.042 0.000 0.918 54 S HN 0.353 nan 8.310 nan 0.000 0.448 55 P HA 0.062 nan 4.420 nan 0.000 0.217 55 P C 1.440 178.740 177.300 0.000 0.000 1.150 55 P CA 0.511 63.606 63.100 -0.008 0.000 0.832 55 P CB -0.164 31.547 31.700 0.018 0.000 0.787 56 L N 0.281 121.507 121.223 0.006 0.000 1.963 56 L HA -0.233 4.106 4.340 -0.002 0.000 0.220 56 L C 2.532 179.403 176.870 0.002 0.000 1.076 56 L CA 2.526 57.411 54.840 0.075 0.000 0.772 56 L CB -2.011 40.038 42.059 -0.015 0.000 0.892 56 L HN -0.074 nan 8.230 nan 0.000 0.435 57 A N -1.558 121.102 122.820 -0.268 0.000 2.024 57 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 57 A C 2.146 179.545 177.584 -0.308 0.000 1.164 57 A CA 1.265 53.000 52.037 -0.503 0.000 0.643 57 A CB -0.434 17.863 19.000 -1.173 0.000 0.806 57 A HN 0.531 nan 8.150 nan 0.000 0.451 58 Q N -0.248 119.463 119.800 -0.149 0.000 2.224 58 Q HA -0.053 4.286 4.340 -0.002 0.000 0.203 58 Q C 2.007 178.016 176.000 0.015 0.000 0.970 58 Q CA 1.058 56.837 55.803 -0.040 0.000 0.865 58 Q CB -0.458 28.270 28.738 -0.017 0.000 0.922 58 Q HN 0.816 nan 8.270 nan 0.000 0.445 59 I N 0.393 120.994 120.570 0.051 0.000 2.179 59 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 59 I C 2.023 178.200 176.117 0.100 0.000 1.088 59 I CA 1.401 62.745 61.300 0.073 0.000 1.357 59 I CB -0.582 37.457 38.000 0.065 0.000 1.051 59 I HN 0.130 nan 8.210 nan 0.000 0.409 60 T N 0.223 114.858 114.554 0.135 0.000 2.720 60 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 60 T C 1.810 176.584 174.700 0.124 0.000 1.037 60 T CA 1.173 63.366 62.100 0.154 0.000 1.144 60 T CB -0.227 68.737 68.868 0.161 0.000 0.864 60 T HN 0.309 nan 8.240 nan 0.000 0.444 61 E N 1.120 121.378 120.200 0.097 0.000 2.058 61 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 61 E C 2.515 179.180 176.600 0.109 0.000 0.997 61 E CA 0.973 57.440 56.400 0.111 0.000 0.801 61 E CB -0.211 29.552 29.700 0.107 0.000 0.746 61 E HN 0.448 nan 8.360 nan 0.000 0.450 62 Q N 0.518 120.368 119.800 0.082 0.000 2.119 62 Q HA -0.116 4.223 4.340 -0.002 0.000 0.201 62 Q C 2.146 178.216 176.000 0.117 0.000 0.972 62 Q CA 1.057 56.909 55.803 0.082 0.000 0.847 62 Q CB -0.162 28.604 28.738 0.047 0.000 0.903 62 Q HN 0.456 nan 8.270 nan 0.000 0.433 63 Q N -0.204 119.667 119.800 0.117 0.000 2.084 63 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 63 Q C 2.020 178.068 176.000 0.079 0.000 0.978 63 Q CA 1.432 57.307 55.803 0.119 0.000 0.844 63 Q CB -0.146 28.697 28.738 0.176 0.000 0.898 63 Q HN 0.348 nan 8.270 nan 0.000 0.426 64 A N 0.740 123.618 122.820 0.097 0.000 1.898 64 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 64 A C 1.976 179.597 177.584 0.063 0.000 1.181 64 A CA 1.467 53.546 52.037 0.069 0.000 0.620 64 A CB -0.767 18.288 19.000 0.091 0.000 0.819 64 A HN 0.441 nan 8.150 nan 0.000 0.442 65 H N 0.373 119.450 119.070 0.012 0.000 2.357 65 H HA -0.095 4.460 4.556 -0.002 0.000 0.301 65 H C 1.646 176.975 175.328 0.001 0.000 1.082 65 H CA 1.866 57.916 56.048 0.004 0.000 1.342 65 H CB -0.115 29.652 29.762 0.009 0.000 1.389 65 H HN 0.379 nan 8.280 nan 0.000 0.511 66 N N 0.896 119.690 118.700 0.157 0.000 2.188 66 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 66 N C 2.164 177.663 175.510 -0.017 0.000 1.018 66 N CA 0.745 53.844 53.050 0.082 0.000 0.858 66 N CB -0.515 38.017 38.487 0.076 0.000 0.989 66 N HN 0.291 nan 8.380 nan 0.000 0.426 67 L N 1.710 122.903 121.223 -0.050 0.000 2.046 67 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 67 L C 2.139 178.935 176.870 -0.122 0.000 1.077 67 L CA 1.737 56.514 54.840 -0.105 0.000 0.747 67 L CB -0.768 41.199 42.059 -0.153 0.000 0.896 67 L HN 0.216 nan 8.230 nan 0.000 0.432 68 E N -1.053 119.072 120.200 -0.125 0.000 2.038 68 E HA -0.304 4.045 4.350 -0.002 0.000 0.195 68 E C 2.098 178.635 176.600 -0.105 0.000 1.000 68 E CA 1.476 57.805 56.400 -0.119 0.000 0.803 68 E CB -0.008 29.616 29.700 -0.127 0.000 0.750 68 E HN 0.517 nan 8.360 nan 0.000 0.448 69 Q N -0.271 119.439 119.800 -0.149 0.000 2.061 69 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 69 Q C 2.021 178.021 176.000 0.000 0.000 0.984 69 Q CA 1.989 57.735 55.803 -0.094 0.000 0.846 69 Q CB -0.737 27.934 28.738 -0.112 0.000 0.902 69 Q HN 0.440 nan 8.270 nan 0.000 0.421 70 H N -0.263 118.749 119.070 -0.097 0.000 2.353 70 H HA -0.004 4.551 4.556 -0.002 0.000 0.300 70 H C 1.685 176.957 175.328 -0.093 0.000 1.090 70 H CA 1.446 57.443 56.048 -0.086 0.000 1.327 70 H CB -0.208 29.491 29.762 -0.104 0.000 1.383 70 H HN 0.176 nan 8.280 nan 0.000 0.508 71 L N -0.093 121.033 121.223 -0.163 0.000 2.083 71 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 71 L C 1.753 178.595 176.870 -0.045 0.000 1.083 71 L CA 1.135 55.832 54.840 -0.238 0.000 0.752 71 L CB -0.270 41.483 42.059 -0.510 0.000 0.899 71 L HN 0.338 nan 8.230 nan 0.000 0.433 72 N N -0.646 118.065 118.700 0.018 0.000 2.457 72 N HA -0.138 4.601 4.740 -0.002 0.000 0.180 72 N C 1.680 177.190 175.510 -0.001 0.000 1.050 72 N CA 0.596 53.685 53.050 0.065 0.000 0.906 72 N CB 0.193 38.717 38.487 0.062 0.000 0.968 72 N HN 0.324 nan 8.380 nan 0.000 0.445 73 E N 1.390 121.561 120.200 -0.050 0.000 2.075 73 E HA 0.041 4.391 4.350 -0.002 0.000 0.190 73 E C 1.937 178.482 176.600 -0.091 0.000 0.969 73 E CA 0.467 56.834 56.400 -0.054 0.000 0.815 73 E CB -0.175 29.508 29.700 -0.030 0.000 0.776 73 E HN 0.418 nan 8.360 nan 0.000 0.457 74 I N -0.728 119.727 120.570 -0.193 0.000 2.676 74 I HA -0.033 4.136 4.170 -0.002 0.000 0.259 74 I C 0.071 176.130 176.117 -0.096 0.000 1.194 74 I CA 0.295 61.483 61.300 -0.187 0.000 1.473 74 I CB -0.317 37.479 38.000 -0.340 0.000 1.096 74 I HN 0.008 nan 8.210 nan 0.000 0.443 75 Q N -0.005 119.761 119.800 -0.058 0.000 2.456 75 Q HA 0.429 4.769 4.340 -0.002 0.000 0.283 75 Q C -0.959 175.043 176.000 0.003 0.000 1.084 75 Q CA -0.683 55.111 55.803 -0.015 0.000 0.801 75 Q CB 1.624 30.369 28.738 0.011 0.000 1.434 75 Q HN 0.042 nan 8.270 nan 0.000 0.419 76 D N -0.532 119.867 120.400 -0.001 0.000 2.501 76 D HA 0.175 4.814 4.640 -0.002 0.000 0.224 76 D C 0.070 176.361 176.300 -0.014 0.000 1.202 76 D CA 0.233 54.230 54.000 -0.006 0.000 0.829 76 D CB 0.647 41.441 40.800 -0.010 0.000 1.023 76 D HN 0.678 nan 8.370 nan 0.000 0.499 77 E N -0.641 119.552 120.200 -0.013 0.000 2.127 77 E HA 0.177 4.526 4.350 -0.002 0.000 0.191 77 E C 0.306 176.862 176.600 -0.073 0.000 0.964 77 E CA 0.577 56.958 56.400 -0.033 0.000 0.832 77 E CB 1.060 30.747 29.700 -0.022 0.000 0.790 77 E HN 0.287 nan 8.360 nan 0.000 0.465 78 I N 0.890 121.402 120.570 -0.097 0.000 2.474 78 I HA 0.210 4.379 4.170 -0.002 0.000 0.294 78 I C -0.528 175.431 176.117 -0.264 0.000 1.005 78 I CA -0.601 60.536 61.300 -0.271 0.000 1.113 78 I CB 2.307 39.985 38.000 -0.537 0.000 1.289 78 I HN -0.218 nan 8.210 nan 0.000 0.436 79 T N 5.825 120.207 114.554 -0.286 0.000 2.801 79 T HA 0.486 4.835 4.350 -0.002 0.000 0.306 79 T C -0.401 174.174 174.700 -0.209 0.000 1.020 79 T CA -0.262 61.753 62.100 -0.142 0.000 0.948 79 T CB 0.000 68.822 68.868 -0.077 0.000 0.962 79 T HN 0.105 nan 8.240 nan 0.000 0.465 80 F N 2.466 122.406 119.950 -0.017 0.000 2.371 80 F HA 0.596 5.121 4.527 -0.002 0.000 0.329 80 F C 0.682 176.481 175.800 -0.001 0.000 1.107 80 F CA -0.950 57.049 58.000 -0.002 0.000 1.137 80 F CB 1.059 40.051 39.000 -0.014 0.000 1.214 80 F HN 0.227 nan 8.300 nan 0.000 0.536 81 K N 1.939 122.477 120.400 0.231 0.000 2.545 81 K HA 0.709 5.028 4.320 -0.002 0.000 0.252 81 K C -1.182 175.509 176.600 0.151 0.000 0.948 81 K CA -0.396 55.965 56.287 0.123 0.000 0.827 81 K CB 1.298 33.888 32.500 0.150 0.000 1.128 81 K HN 0.669 nan 8.250 nan 0.000 0.429 82 A N 3.820 126.641 122.820 0.001 0.000 2.354 82 A HA 0.555 4.874 4.320 -0.002 0.000 0.269 82 A C -1.269 176.238 177.584 -0.128 0.000 1.109 82 A CA -0.096 51.961 52.037 0.033 0.000 0.800 82 A CB 0.039 19.039 19.000 -0.000 0.000 1.045 82 A HN 0.669 nan 8.150 nan 0.000 0.489 83 Y N 1.214 121.549 120.300 0.057 0.000 2.354 83 Y HA 0.432 4.982 4.550 -0.002 0.000 0.330 83 Y C -0.049 175.886 175.900 0.058 0.000 1.011 83 Y CA -0.501 57.630 58.100 0.053 0.000 1.099 83 Y CB 1.614 40.104 38.460 0.051 0.000 1.179 83 Y HN 0.541 nan 8.280 nan 0.000 0.442 84 I N 2.959 123.633 120.570 0.173 0.000 2.395 84 I HA 0.556 4.725 4.170 -0.002 0.000 0.289 84 I C 0.578 176.772 176.117 0.128 0.000 1.023 84 I CA -0.273 61.112 61.300 0.142 0.000 1.350 84 I CB 1.208 39.285 38.000 0.128 0.000 1.409 84 I HN 0.836 nan 8.210 nan 0.000 0.507 85 G N 7.325 116.188 108.800 0.106 0.000 2.702 85 G HA2 0.672 4.632 3.960 -0.002 0.000 0.295 85 G HA3 0.672 4.632 3.960 -0.002 0.000 0.295 85 G C -0.997 173.912 174.900 0.016 0.000 1.446 85 G CA -0.423 44.718 45.100 0.067 0.000 0.983 85 G HN 0.398 nan 8.290 nan 0.000 0.520 86 L N 1.765 122.996 121.223 0.013 0.000 2.330 86 L HA 0.478 4.817 4.340 -0.002 0.000 0.271 86 L C 1.575 178.359 176.870 -0.143 0.000 1.013 86 L CA -1.022 53.791 54.840 -0.046 0.000 0.816 86 L CB 2.573 44.657 42.059 0.041 0.000 1.287 86 L HN 0.613 nan 8.230 nan 0.000 0.435 87 K N 0.279 120.452 120.400 -0.379 0.000 2.025 87 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 87 K C 0.948 177.101 176.600 -0.744 0.000 1.049 87 K CA 1.279 57.190 56.287 -0.626 0.000 0.933 87 K CB 0.209 32.224 32.500 -0.809 0.000 0.714 87 K HN 0.620 nan 8.250 nan 0.000 0.438 88 H N -0.965 117.902 119.070 -0.338 0.000 2.785 88 H HA 0.260 4.814 4.556 -0.003 0.000 0.268 88 H C -0.458 174.816 175.328 -0.091 0.000 1.153 88 H CA -0.211 55.528 56.048 -0.515 0.000 1.111 88 H CB 0.971 30.504 29.762 -0.381 0.000 1.633 88 H HN 0.024 nan 8.280 nan 0.000 0.576 89 I N 1.310 121.996 120.570 0.193 0.000 2.686 89 I HA 0.157 4.326 4.170 -0.002 0.000 0.295 89 I C 0.354 176.389 176.117 -0.137 0.000 1.114 89 I CA -0.765 60.615 61.300 0.134 0.000 1.038 89 I CB 2.742 40.803 38.000 0.102 0.000 1.238 89 I HN -0.005 nan 8.210 nan 0.000 0.420 90 E N 5.907 125.807 120.200 -0.501 0.000 2.354 90 E HA 0.228 4.577 4.350 -0.002 0.000 0.269 90 E C -2.151 174.234 176.600 -0.358 0.000 1.036 90 E CA -1.405 54.530 56.400 -0.776 0.000 0.876 90 E CB 0.579 29.826 29.700 -0.755 0.000 1.009 90 E HN 0.263 nan 8.360 nan 0.000 0.416 91 P HA 0.040 nan 4.420 nan 0.000 0.276 91 P C -0.767 176.445 177.300 -0.147 0.000 1.243 91 P CA 0.165 63.113 63.100 -0.254 0.000 0.768 91 P CB 0.264 31.905 31.700 -0.097 0.000 0.856 92 F N 1.768 121.700 119.950 -0.031 0.000 2.444 92 F HA 0.108 4.635 4.527 0.001 0.000 0.331 92 F C 2.526 178.298 175.800 -0.046 0.000 1.167 92 F CA -0.867 57.097 58.000 -0.059 0.000 1.262 92 F CB 0.225 39.204 39.000 -0.034 0.000 1.196 92 F HN 0.229 nan 8.300 nan 0.000 0.583 93 I N 0.452 121.103 120.570 0.136 0.000 2.118 93 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 93 I C 1.978 178.135 176.117 0.066 0.000 1.070 93 I CA 1.551 62.880 61.300 0.049 0.000 1.327 93 I CB -0.397 37.586 38.000 -0.029 0.000 1.034 93 I HN 0.653 nan 8.210 nan 0.000 0.405 94 E N 0.867 121.115 120.200 0.079 0.000 2.077 94 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 94 E C 1.802 178.444 176.600 0.070 0.000 0.989 94 E CA 1.311 57.747 56.400 0.060 0.000 0.800 94 E CB -0.294 29.438 29.700 0.055 0.000 0.746 94 E HN 0.458 nan 8.360 nan 0.000 0.452 95 D N 0.027 120.496 120.400 0.115 0.000 2.178 95 D HA -0.108 4.531 4.640 -0.002 0.000 0.202 95 D C 1.798 178.138 176.300 0.068 0.000 0.974 95 D CA 1.302 55.354 54.000 0.086 0.000 0.841 95 D CB -0.205 40.641 40.800 0.076 0.000 0.953 95 D HN 0.212 nan 8.370 nan 0.000 0.478 96 A N 0.836 123.700 122.820 0.075 0.000 1.898 96 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 96 A C 2.547 180.128 177.584 -0.006 0.000 1.181 96 A CA 1.048 53.138 52.037 0.089 0.000 0.620 96 A CB -0.697 18.369 19.000 0.110 0.000 0.819 96 A HN 0.136 nan 8.150 nan 0.000 0.442 97 V N -0.092 119.814 119.914 -0.013 0.000 2.427 97 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 97 V C 3.031 179.103 176.094 -0.035 0.000 1.051 97 V CA 1.807 64.074 62.300 -0.054 0.000 1.048 97 V CB -1.224 30.583 31.823 -0.028 0.000 0.666 97 V HN 0.610 nan 8.190 nan 0.000 0.456 98 A N -0.152 122.671 122.820 0.005 0.000 1.902 98 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 98 A C 2.301 179.925 177.584 0.066 0.000 1.181 98 A CA 2.076 54.138 52.037 0.042 0.000 0.623 98 A CB -0.493 18.534 19.000 0.045 0.000 0.818 98 A HN 0.639 nan 8.150 nan 0.000 0.443 99 E N -0.639 119.589 120.200 0.047 0.000 2.106 99 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 99 E C 2.058 178.660 176.600 0.003 0.000 0.984 99 E CA 1.192 57.642 56.400 0.084 0.000 0.806 99 E CB -0.210 29.606 29.700 0.193 0.000 0.750 99 E HN 0.644 nan 8.360 nan 0.000 0.458 100 M N 0.125 119.559 119.600 -0.277 0.000 2.117 100 M HA -0.191 4.288 4.480 -0.002 0.000 0.262 100 M C 2.528 178.748 176.300 -0.134 0.000 1.065 100 M CA 1.580 56.581 55.300 -0.499 0.000 1.114 100 M CB -0.726 31.467 32.600 -0.677 0.000 1.361 100 M HN 0.335 nan 8.290 nan 0.000 0.408 101 H N 0.788 119.776 119.070 -0.136 0.000 2.321 101 H HA -0.166 4.389 4.556 -0.001 0.000 0.300 101 H C 2.129 177.437 175.328 -0.034 0.000 1.087 101 H CA 1.651 57.657 56.048 -0.070 0.000 1.319 101 H CB -0.017 29.714 29.762 -0.051 0.000 1.379 101 H HN 0.206 nan 8.280 nan 0.000 0.501 102 K N 0.568 120.955 120.400 -0.021 0.000 2.097 102 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 102 K C 1.143 177.709 176.600 -0.057 0.000 1.049 102 K CA 1.596 57.853 56.287 -0.050 0.000 0.933 102 K CB -0.090 32.432 32.500 0.037 0.000 0.717 102 K HN 0.332 nan 8.250 nan 0.000 0.442 103 D N -0.734 119.660 120.400 -0.010 0.000 2.348 103 D HA -0.005 4.634 4.640 -0.002 0.000 0.216 103 D C 1.065 177.355 176.300 -0.017 0.000 0.970 103 D CA 1.143 55.159 54.000 0.026 0.000 0.889 103 D CB 0.277 41.161 40.800 0.140 0.000 0.912 103 D HN 0.547 nan 8.370 nan 0.000 0.524 104 G N -0.022 108.729 108.800 -0.082 0.000 2.179 104 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 104 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 104 G C 0.263 175.125 174.900 -0.064 0.000 0.990 104 G CA -0.344 44.702 45.100 -0.090 0.000 0.646 104 G HN 0.208 nan 8.290 nan 0.000 0.517 105 I N 2.490 123.030 120.570 -0.051 0.000 2.683 105 I HA 0.187 4.357 4.170 -0.002 0.000 0.286 105 I C 1.868 177.966 176.117 -0.032 0.000 1.175 105 I CA 1.620 62.897 61.300 -0.038 0.000 1.429 105 I CB 0.686 38.645 38.000 -0.068 0.000 1.371 105 I HN 0.362 nan 8.210 nan 0.000 0.569 106 T N 1.864 116.405 114.554 -0.023 0.000 2.971 106 T HA 0.284 4.634 4.350 -0.002 0.000 0.252 106 T C 0.470 175.167 174.700 -0.004 0.000 1.022 106 T CA -0.171 61.925 62.100 -0.007 0.000 0.980 106 T CB 0.474 69.335 68.868 -0.011 0.000 1.044 106 T HN 0.594 nan 8.240 nan 0.000 0.501 107 E N 0.474 120.666 120.200 -0.014 0.000 2.292 107 E HA 0.712 5.062 4.350 -0.002 0.000 0.272 107 E C -1.483 175.117 176.600 -0.000 0.000 0.881 107 E CA -1.083 55.312 56.400 -0.007 0.000 0.754 107 E CB 2.460 32.150 29.700 -0.017 0.000 1.201 107 E HN 0.386 nan 8.360 nan 0.000 0.425 108 A N 1.750 124.582 122.820 0.020 0.000 2.572 108 A HA 0.647 4.966 4.320 -0.002 0.000 0.295 108 A C -1.550 176.081 177.584 0.078 0.000 1.072 108 A CA -0.656 51.412 52.037 0.051 0.000 0.691 108 A CB 2.009 21.021 19.000 0.020 0.000 1.291 108 A HN 0.356 nan 8.150 nan 0.000 0.404 109 V N 1.795 121.785 119.914 0.127 0.000 2.513 109 V HA 0.818 4.937 4.120 -0.002 0.000 0.299 109 V C 0.029 176.187 176.094 0.105 0.000 1.035 109 V CA 0.337 62.709 62.300 0.120 0.000 0.889 109 V CB 1.823 33.742 31.823 0.160 0.000 0.988 109 V HN 1.639 nan 8.190 nan 0.000 0.440 110 S N 7.014 122.769 115.700 0.091 0.000 2.568 110 S HA 0.837 5.306 4.470 -0.002 0.000 0.302 110 S C -0.779 173.880 174.600 0.098 0.000 1.082 110 S CA -0.711 57.549 58.200 0.099 0.000 1.009 110 S CB 1.894 65.160 63.200 0.111 0.000 1.069 110 S HN 1.080 nan 8.310 nan 0.000 0.500 111 I N 1.611 122.246 120.570 0.108 0.000 2.722 111 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 111 I C -1.731 174.509 176.117 0.205 0.000 1.267 111 I CA -0.909 60.465 61.300 0.122 0.000 1.036 111 I CB 1.987 39.970 38.000 -0.028 0.000 1.281 111 I HN 0.641 nan 8.210 nan 0.000 0.423 112 V N 7.384 127.490 119.914 0.320 0.000 2.472 112 V HA 0.302 4.421 4.120 -0.002 0.000 0.290 112 V C 0.477 176.860 176.094 0.483 0.000 1.037 112 V CA -0.607 61.920 62.300 0.378 0.000 0.908 112 V CB 1.665 33.693 31.823 0.341 0.000 0.985 112 V HN 0.552 nan 8.190 nan 0.000 0.454 113 L N 4.501 125.985 121.223 0.435 0.000 2.672 113 L HA 0.492 4.831 4.340 -0.002 0.000 0.238 113 L C 0.459 177.612 176.870 0.472 0.000 1.392 113 L CA 0.208 55.355 54.840 0.512 0.000 1.238 113 L CB -0.409 41.894 42.059 0.406 0.000 1.548 113 L HN 0.773 nan 8.230 nan 0.000 0.423 114 A N 0.781 123.838 122.820 0.395 0.000 2.509 114 A HA 0.488 4.807 4.320 -0.002 0.000 0.282 114 A C -2.073 175.297 177.584 -0.357 0.000 1.054 114 A CA -0.758 51.325 52.037 0.078 0.000 0.820 114 A CB 1.175 20.229 19.000 0.090 0.000 1.333 114 A HN 0.081 nan 8.150 nan 0.000 0.409 115 P HA -0.114 nan 4.420 nan 0.000 0.220 115 P C 0.123 176.860 177.300 -0.938 0.000 1.148 115 P CA 1.297 63.243 63.100 -1.922 0.000 0.803 115 P CB -0.086 30.436 31.700 -1.963 0.000 0.782 116 H N -0.971 117.970 119.070 -0.214 0.000 2.473 116 H HA 0.383 4.938 4.556 -0.002 0.000 0.327 116 H C -0.296 175.121 175.328 0.148 0.000 1.105 116 H CA -0.885 55.181 56.048 0.029 0.000 1.280 116 H CB 0.226 30.025 29.762 0.061 0.000 1.450 116 H HN -0.064 nan 8.280 nan 0.000 0.492 117 F N 2.668 122.731 119.950 0.189 0.000 2.429 117 F HA 0.383 4.909 4.527 -0.001 0.000 0.348 117 F C 0.113 175.980 175.800 0.111 0.000 1.109 117 F CA -0.038 58.027 58.000 0.108 0.000 1.232 117 F CB 0.524 39.587 39.000 0.105 0.000 1.157 117 F HN 0.632 nan 8.300 nan 0.000 0.564 118 S N 1.921 117.024 115.700 -0.996 0.000 2.570 118 S HA 0.288 4.757 4.470 -0.002 0.000 0.270 118 S C 0.267 174.232 174.600 -1.058 0.000 1.149 118 S CA -0.148 57.558 58.200 -0.824 0.000 0.837 118 S CB 1.133 63.781 63.200 -0.920 0.000 1.124 118 S HN 0.817 nan 8.310 nan 0.000 0.465 119 T N -0.546 113.602 114.554 -0.677 0.000 2.857 119 T HA 0.059 4.408 4.350 -0.002 0.000 0.266 119 T C 1.279 175.642 174.700 -0.562 0.000 1.048 119 T CA 0.908 62.637 62.100 -0.618 0.000 1.139 119 T CB -0.831 67.695 68.868 -0.571 0.000 0.874 119 T HN 0.556 nan 8.240 nan 0.000 0.455 120 F N 1.298 120.992 119.950 -0.426 0.000 2.367 120 F HA 0.161 4.686 4.527 -0.003 0.000 0.298 120 F C 2.649 178.207 175.800 -0.404 0.000 1.094 120 F CA 0.457 58.256 58.000 -0.334 0.000 1.409 120 F CB 0.233 39.069 39.000 -0.274 0.000 1.064 120 F HN 0.169 nan 8.300 nan 0.000 0.528 121 S N -1.358 114.095 115.700 -0.413 0.000 2.506 121 S HA 0.082 4.551 4.470 -0.002 0.000 0.219 121 S C 1.568 175.552 174.600 -1.026 0.000 1.031 121 S CA 0.099 57.907 58.200 -0.654 0.000 0.911 121 S CB 0.588 63.545 63.200 -0.404 0.000 0.812 121 S HN 0.020 nan 8.310 nan 0.000 0.497 122 V N 0.990 120.429 119.914 -0.791 0.000 2.721 122 V HA 0.083 4.202 4.120 -0.002 0.000 0.236 122 V C 2.253 178.141 176.094 -0.343 0.000 1.116 122 V CA 0.779 62.774 62.300 -0.507 0.000 1.148 122 V CB -0.651 31.001 31.823 -0.286 0.000 0.886 122 V HN 0.240 nan 8.190 nan 0.000 0.490 123 Q N 1.761 121.299 119.800 -0.438 0.000 2.096 123 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 123 Q C 2.330 178.264 176.000 -0.110 0.000 0.982 123 Q CA 2.449 58.155 55.803 -0.161 0.000 0.850 123 Q CB -0.503 28.130 28.738 -0.176 0.000 0.901 123 Q HN 0.774 nan 8.270 nan 0.000 0.422 124 S N -1.160 114.435 115.700 -0.175 0.000 2.382 124 S HA -0.168 4.301 4.470 -0.002 0.000 0.228 124 S C 1.979 176.679 174.600 0.166 0.000 1.027 124 S CA 1.114 59.302 58.200 -0.020 0.000 0.991 124 S CB -0.941 62.275 63.200 0.027 0.000 0.823 124 S HN 0.603 nan 8.310 nan 0.000 0.469 125 Y N 2.273 122.565 120.300 -0.014 0.000 2.133 125 Y HA -0.090 4.458 4.550 -0.003 0.000 0.287 125 Y C 2.812 178.727 175.900 0.025 0.000 1.134 125 Y CA 0.668 58.776 58.100 0.014 0.000 1.133 125 Y CB -0.548 37.937 38.460 0.041 0.000 0.987 125 Y HN 0.285 nan 8.280 nan 0.000 0.502 126 N N 0.801 119.620 118.700 0.199 0.000 2.104 126 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 126 N C 1.630 177.195 175.510 0.091 0.000 1.024 126 N CA 1.271 54.403 53.050 0.136 0.000 0.853 126 N CB -0.441 38.123 38.487 0.129 0.000 1.008 126 N HN 0.309 nan 8.380 nan 0.000 0.424 127 K N 1.035 121.477 120.400 0.070 0.000 2.026 127 K HA -0.010 4.309 4.320 -0.002 0.000 0.208 127 K C 2.040 178.660 176.600 0.033 0.000 1.048 127 K CA 1.034 57.343 56.287 0.036 0.000 0.929 127 K CB 0.090 32.593 32.500 0.006 0.000 0.713 127 K HN 0.077 nan 8.250 nan 0.000 0.439 128 R N -0.197 120.332 120.500 0.048 0.000 2.096 128 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 128 R C 2.346 178.662 176.300 0.027 0.000 1.127 128 R CA 1.194 57.313 56.100 0.032 0.000 0.968 128 R CB -0.262 30.059 30.300 0.035 0.000 0.861 128 R HN 0.237 nan 8.270 nan 0.000 0.440 129 A N 1.424 124.272 122.820 0.047 0.000 1.873 129 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 129 A C 1.878 179.474 177.584 0.020 0.000 1.186 129 A CA 1.297 53.356 52.037 0.037 0.000 0.616 129 A CB -0.201 18.835 19.000 0.061 0.000 0.823 129 A HN 0.175 nan 8.150 nan 0.000 0.442 130 K N -0.418 119.998 120.400 0.026 0.000 2.097 130 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 130 K C 1.939 178.538 176.600 -0.001 0.000 1.050 130 K CA 1.415 57.711 56.287 0.014 0.000 0.938 130 K CB -0.120 32.394 32.500 0.023 0.000 0.718 130 K HN 0.595 nan 8.250 nan 0.000 0.442 131 E N 0.550 120.749 120.200 -0.001 0.000 2.106 131 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 131 E C 1.906 178.491 176.600 -0.025 0.000 0.984 131 E CA 0.940 57.333 56.400 -0.012 0.000 0.806 131 E CB 0.146 29.840 29.700 -0.009 0.000 0.750 131 E HN 0.187 nan 8.360 nan 0.000 0.458 132 E N 0.928 121.113 120.200 -0.025 0.000 2.072 132 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 132 E C 1.806 178.360 176.600 -0.077 0.000 0.985 132 E CA 1.287 57.661 56.400 -0.044 0.000 0.801 132 E CB -0.176 29.507 29.700 -0.029 0.000 0.750 132 E HN 0.209 nan 8.360 nan 0.000 0.452 133 A N 0.744 123.529 122.820 -0.059 0.000 1.902 133 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 133 A C 2.074 179.611 177.584 -0.079 0.000 1.181 133 A CA 1.762 53.755 52.037 -0.072 0.000 0.623 133 A CB -0.604 18.378 19.000 -0.030 0.000 0.818 133 A HN 0.365 nan 8.150 nan 0.000 0.443 134 E N -0.565 119.605 120.200 -0.051 0.000 2.077 134 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 134 E C 2.095 178.659 176.600 -0.059 0.000 0.989 134 E CA 1.467 57.843 56.400 -0.041 0.000 0.800 134 E CB -0.134 29.551 29.700 -0.025 0.000 0.746 134 E HN 0.671 nan 8.360 nan 0.000 0.452 135 K N 0.970 121.328 120.400 -0.071 0.000 2.057 135 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 135 K C 2.009 178.536 176.600 -0.122 0.000 1.049 135 K CA 1.014 57.255 56.287 -0.076 0.000 0.931 135 K CB 0.010 32.470 32.500 -0.066 0.000 0.714 135 K HN 0.059 nan 8.250 nan 0.000 0.440 136 L N -0.210 120.881 121.223 -0.220 0.000 2.131 136 L HA 0.119 4.458 4.340 -0.002 0.000 0.206 136 L C 0.906 177.597 176.870 -0.299 0.000 1.087 136 L CA 0.400 54.982 54.840 -0.430 0.000 0.767 136 L CB -0.632 40.864 42.059 -0.939 0.000 0.917 136 L HN 0.521 nan 8.230 nan 0.000 0.441 137 G N -0.957 107.746 108.800 -0.162 0.000 2.767 137 G HA2 0.110 4.069 3.960 -0.002 0.000 0.686 137 G HA3 0.110 4.069 3.960 -0.002 0.000 0.686 137 G C 0.563 175.520 174.900 0.096 0.000 1.213 137 G CA -0.333 44.758 45.100 -0.015 0.000 0.803 137 G HN 0.694 nan 8.290 nan 0.000 0.603 138 G N -1.306 107.538 108.800 0.073 0.000 2.143 138 G HA2 0.151 4.110 3.960 -0.002 0.000 0.249 138 G HA3 0.151 4.110 3.960 -0.002 0.000 0.249 138 G C 0.225 175.177 174.900 0.087 0.000 0.981 138 G CA 0.980 46.130 45.100 0.084 0.000 0.665 138 G HN 2.236 nan 8.290 nan 0.000 0.528 139 L N 1.318 122.584 121.223 0.073 0.000 2.404 139 L HA 0.772 5.111 4.340 -0.002 0.000 0.272 139 L C -0.239 176.644 176.870 0.020 0.000 0.980 139 L CA -0.439 54.432 54.840 0.053 0.000 0.836 139 L CB 1.994 44.099 42.059 0.077 0.000 1.238 139 L HN 0.056 nan 8.230 nan 0.000 0.408 140 T N 6.532 121.095 114.554 0.015 0.000 2.758 140 T HA 0.612 4.961 4.350 -0.002 0.000 0.285 140 T C -0.014 174.696 174.700 0.016 0.000 0.981 140 T CA -0.101 62.007 62.100 0.013 0.000 0.965 140 T CB 0.636 69.512 68.868 0.012 0.000 0.927 140 T HN 0.416 nan 8.240 nan 0.000 0.448 141 I N 2.893 123.476 120.570 0.021 0.000 2.377 141 I HA 0.317 4.486 4.170 -0.002 0.000 0.293 141 I C 0.280 176.421 176.117 0.041 0.000 0.987 141 I CA -0.662 60.657 61.300 0.032 0.000 1.185 141 I CB 1.648 39.668 38.000 0.034 0.000 1.341 141 I HN 0.468 nan 8.210 nan 0.000 0.455 142 T N 4.472 119.056 114.554 0.050 0.000 2.756 142 T HA 0.319 4.668 4.350 -0.002 0.000 0.290 142 T C -0.140 174.601 174.700 0.068 0.000 0.985 142 T CA -0.468 61.664 62.100 0.053 0.000 0.955 142 T CB 0.939 69.838 68.868 0.051 0.000 0.930 142 T HN 0.487 nan 8.240 nan 0.000 0.451 143 S N 2.427 118.172 115.700 0.074 0.000 2.451 143 S HA 0.475 4.944 4.470 -0.002 0.000 0.301 143 S C 0.301 174.967 174.600 0.110 0.000 1.116 143 S CA -0.775 57.484 58.200 0.098 0.000 1.093 143 S CB 1.263 64.530 63.200 0.111 0.000 1.017 143 S HN 0.500 nan 8.310 nan 0.000 0.482 144 V N 3.475 123.465 119.914 0.127 0.000 2.614 144 V HA 0.134 4.253 4.120 -0.002 0.000 0.291 144 V C 0.965 177.191 176.094 0.221 0.000 1.049 144 V CA 0.319 62.713 62.300 0.157 0.000 1.038 144 V CB 0.962 32.879 31.823 0.157 0.000 0.980 144 V HN 0.983 nan 8.190 nan 0.000 0.481 145 E N 1.827 122.162 120.200 0.227 0.000 2.330 145 E HA 0.155 4.504 4.350 -0.002 0.000 0.200 145 E C 0.235 177.055 176.600 0.367 0.000 0.922 145 E CA 0.494 57.079 56.400 0.308 0.000 0.935 145 E CB 0.921 30.723 29.700 0.170 0.000 0.917 145 E HN 0.792 nan 8.360 nan 0.000 0.491 146 S N -0.294 115.576 115.700 0.284 0.000 2.537 146 S HA 0.346 4.815 4.470 -0.002 0.000 0.271 146 S C -1.164 173.567 174.600 0.217 0.000 1.148 146 S CA -1.064 57.267 58.200 0.219 0.000 0.868 146 S CB 0.398 63.789 63.200 0.318 0.000 1.115 146 S HN 0.377 nan 8.310 nan 0.000 0.461 147 W N 1.164 122.487 121.300 0.039 0.000 1.460 147 W HA 0.181 4.840 4.660 -0.002 0.000 0.226 147 W C 0.347 176.778 176.519 -0.147 0.000 0.808 147 W CA -0.319 56.969 57.345 -0.095 0.000 1.278 147 W CB -1.398 27.993 29.460 -0.116 0.000 0.927 147 W HN 0.901 nan 8.180 nan 0.000 0.442 148 Y N 2.303 122.435 120.300 -0.279 0.000 2.384 148 Y HA -0.146 4.403 4.550 -0.001 0.000 0.289 148 Y C 1.607 177.669 175.900 0.269 0.000 1.152 148 Y CA 1.862 59.882 58.100 -0.133 0.000 1.258 148 Y CB -0.982 37.297 38.460 -0.302 0.000 0.979 148 Y HN -0.084 nan 8.280 nan 0.000 0.549 149 D N -0.070 119.955 120.400 -0.625 0.000 2.340 149 D HA -0.010 4.629 4.640 -0.002 0.000 0.217 149 D C 0.048 176.335 176.300 -0.021 0.000 1.081 149 D CA -0.032 53.763 54.000 -0.342 0.000 0.842 149 D CB -0.480 39.974 40.800 -0.576 0.000 0.934 149 D HN 0.452 nan 8.370 nan 0.000 0.511 150 E N 1.818 122.093 120.200 0.125 0.000 2.415 150 E HA 0.057 4.406 4.350 -0.002 0.000 0.260 150 E C -1.695 175.027 176.600 0.204 0.000 1.016 150 E CA -1.551 54.949 56.400 0.167 0.000 0.924 150 E CB 1.178 31.015 29.700 0.228 0.000 0.961 150 E HN -0.104 nan 8.360 nan 0.000 0.459 151 P HA -0.230 nan 4.420 nan 0.000 0.217 151 P C 0.388 177.775 177.300 0.145 0.000 1.151 151 P CA 1.881 65.049 63.100 0.113 0.000 0.849 151 P CB 0.178 31.920 31.700 0.070 0.000 0.787 152 K N -2.102 118.394 120.400 0.161 0.000 2.148 152 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 152 K C 2.008 178.778 176.600 0.283 0.000 1.050 152 K CA 1.048 57.439 56.287 0.174 0.000 0.942 152 K CB -0.531 32.046 32.500 0.128 0.000 0.724 152 K HN 0.185 nan 8.250 nan 0.000 0.446 153 F N 0.862 120.946 119.950 0.223 0.000 2.128 153 F HA -0.173 4.353 4.527 -0.001 0.000 0.295 153 F C 1.888 177.921 175.800 0.389 0.000 1.100 153 F CA 0.757 58.973 58.000 0.360 0.000 1.260 153 F CB -0.012 39.281 39.000 0.489 0.000 1.009 153 F HN -0.294 nan 8.300 nan 0.000 0.476 154 V N 0.249 120.283 119.914 0.200 0.000 2.287 154 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 154 V C 2.323 178.454 176.094 0.062 0.000 1.053 154 V CA 2.507 64.855 62.300 0.079 0.000 1.027 154 V CB -1.132 30.764 31.823 0.122 0.000 0.646 154 V HN 0.444 nan 8.190 nan 0.000 0.447 155 T N -1.004 113.601 114.554 0.085 0.000 2.759 155 T HA -0.248 4.101 4.350 -0.002 0.000 0.269 155 T C 1.676 176.384 174.700 0.015 0.000 1.042 155 T CA 2.073 64.202 62.100 0.048 0.000 1.140 155 T CB -0.385 68.517 68.868 0.056 0.000 0.864 155 T HN 0.640 nan 8.240 nan 0.000 0.455 156 Y N 0.041 120.300 120.300 -0.069 0.000 2.097 156 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 156 Y C 2.019 177.772 175.900 -0.244 0.000 1.152 156 Y CA 1.213 59.211 58.100 -0.171 0.000 1.136 156 Y CB -0.507 37.824 38.460 -0.214 0.000 0.975 156 Y HN 0.277 nan 8.280 nan 0.000 0.498 157 W N -0.779 120.471 121.300 -0.083 0.000 2.436 157 W HA -0.109 4.550 4.660 -0.002 0.000 0.284 157 W C 2.403 178.810 176.519 -0.187 0.000 1.225 157 W CA 1.214 58.468 57.345 -0.151 0.000 1.271 157 W CB -0.359 29.012 29.460 -0.148 0.000 1.114 157 W HN -0.131 nan 8.180 nan 0.000 0.559 158 V N 0.478 120.429 119.914 0.061 0.000 2.295 158 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 158 V C 1.723 177.780 176.094 -0.062 0.000 1.049 158 V CA 2.182 64.472 62.300 -0.016 0.000 1.024 158 V CB -0.820 30.985 31.823 -0.030 0.000 0.648 158 V HN 0.052 nan 8.190 nan 0.000 0.447 159 D N -0.393 119.939 120.400 -0.113 0.000 2.144 159 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 159 D C 2.421 178.627 176.300 -0.157 0.000 0.984 159 D CA 0.817 54.734 54.000 -0.138 0.000 0.834 159 D CB -0.287 40.412 40.800 -0.168 0.000 0.955 159 D HN 0.241 nan 8.370 nan 0.000 0.465 160 R N 0.477 120.834 120.500 -0.239 0.000 2.096 160 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 160 R C 2.377 178.675 176.300 -0.003 0.000 1.127 160 R CA 0.342 56.333 56.100 -0.182 0.000 0.968 160 R CB -1.027 29.099 30.300 -0.290 0.000 0.861 160 R HN 0.193 nan 8.270 nan 0.000 0.440 161 V N 1.532 121.475 119.914 0.049 0.000 2.358 161 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 161 V C 2.351 178.485 176.094 0.067 0.000 1.047 161 V CA 1.583 63.936 62.300 0.088 0.000 1.035 161 V CB -0.378 31.454 31.823 0.014 0.000 0.658 161 V HN 0.288 nan 8.190 nan 0.000 0.452 162 K N -0.000 120.388 120.400 -0.019 0.000 2.032 162 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 162 K C 2.161 178.771 176.600 0.015 0.000 1.048 162 K CA 2.013 58.285 56.287 -0.026 0.000 0.927 162 K CB -0.235 32.233 32.500 -0.054 0.000 0.712 162 K HN 0.583 nan 8.250 nan 0.000 0.441 163 E N -0.130 120.065 120.200 -0.008 0.000 2.085 163 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 163 E C 2.061 178.658 176.600 -0.004 0.000 0.994 163 E CA 1.635 58.027 56.400 -0.013 0.000 0.801 163 E CB -0.154 29.525 29.700 -0.035 0.000 0.743 163 E HN 0.264 nan 8.360 nan 0.000 0.453 164 T N 0.303 114.864 114.554 0.011 0.000 2.708 164 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 164 T C 1.569 176.168 174.700 -0.169 0.000 1.037 164 T CA 1.248 63.310 62.100 -0.063 0.000 1.146 164 T CB -0.404 68.440 68.868 -0.040 0.000 0.865 164 T HN 0.182 nan 8.240 nan 0.000 0.435 165 Y N 1.360 121.549 120.300 -0.185 0.000 2.200 165 Y HA 0.056 4.605 4.550 -0.002 0.000 0.290 165 Y C 2.679 178.493 175.900 -0.143 0.000 1.137 165 Y CA 0.580 58.567 58.100 -0.190 0.000 1.163 165 Y CB -0.757 37.618 38.460 -0.142 0.000 0.988 165 Y HN 0.194 nan 8.280 nan 0.000 0.518 166 A N -0.686 122.163 122.820 0.048 0.000 2.070 166 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 166 A C 2.195 179.763 177.584 -0.026 0.000 1.159 166 A CA 1.796 53.838 52.037 0.007 0.000 0.656 166 A CB -0.859 18.143 19.000 0.004 0.000 0.800 166 A HN 0.448 nan 8.150 nan 0.000 0.453 167 S N -1.402 114.265 115.700 -0.056 0.000 2.556 167 S HA 0.347 4.816 4.470 -0.002 0.000 0.216 167 S C 0.716 175.269 174.600 -0.077 0.000 0.970 167 S CA -0.342 57.828 58.200 -0.051 0.000 0.912 167 S CB -0.358 62.825 63.200 -0.029 0.000 0.790 167 S HN 0.452 nan 8.310 nan 0.000 0.504 168 M N 2.894 122.398 119.600 -0.161 0.000 2.228 168 M HA 0.376 4.855 4.480 -0.002 0.000 0.326 168 M C -2.223 174.034 176.300 -0.072 0.000 1.122 168 M CA -1.983 53.209 55.300 -0.180 0.000 1.161 168 M CB 0.215 32.601 32.600 -0.357 0.000 1.437 168 M HN 0.027 nan 8.290 nan 0.000 0.465 169 P HA 0.073 nan 4.420 nan 0.000 0.276 169 P C -0.034 177.258 177.300 -0.015 0.000 1.261 169 P CA -0.205 62.893 63.100 -0.003 0.000 0.800 169 P CB 0.763 32.477 31.700 0.023 0.000 1.066 170 E N 0.643 120.841 120.200 -0.004 0.000 2.038 170 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 170 E C 1.453 178.052 176.600 -0.001 0.000 1.000 170 E CA 1.561 57.959 56.400 -0.003 0.000 0.803 170 E CB -0.562 29.139 29.700 0.002 0.000 0.750 170 E HN 0.430 nan 8.360 nan 0.000 0.448 171 D N 0.564 120.969 120.400 0.007 0.000 2.157 171 D HA -0.203 4.436 4.640 -0.002 0.000 0.191 171 D C 1.886 178.194 176.300 0.013 0.000 1.004 171 D CA 1.312 55.321 54.000 0.014 0.000 0.854 171 D CB -0.149 40.666 40.800 0.024 0.000 0.936 171 D HN 0.377 nan 8.370 nan 0.000 0.446 172 E N 0.104 120.309 120.200 0.007 0.000 2.051 172 E HA -0.072 4.277 4.350 -0.002 0.000 0.189 172 E C 2.231 178.792 176.600 -0.066 0.000 0.979 172 E CA 0.091 56.483 56.400 -0.012 0.000 0.803 172 E CB 0.025 29.726 29.700 0.001 0.000 0.761 172 E HN 0.103 nan 8.360 nan 0.000 0.451 173 R N 1.045 121.498 120.500 -0.078 0.000 2.117 173 R HA -0.196 4.143 4.340 -0.002 0.000 0.243 173 R C 1.039 177.349 176.300 0.017 0.000 1.143 173 R CA 1.378 57.439 56.100 -0.066 0.000 0.968 173 R CB 0.094 30.377 30.300 -0.029 0.000 0.863 173 R HN -0.044 nan 8.270 nan 0.000 0.444 174 E N -0.435 119.775 120.200 0.018 0.000 2.451 174 E HA 0.133 4.482 4.350 -0.002 0.000 0.194 174 E C -0.821 175.805 176.600 0.043 0.000 1.027 174 E CA -0.037 56.386 56.400 0.037 0.000 0.914 174 E CB 0.576 30.289 29.700 0.021 0.000 1.054 174 E HN 0.228 nan 8.360 nan 0.000 0.461 175 N N 0.036 118.765 118.700 0.047 0.000 2.545 175 N HA 0.219 4.958 4.740 -0.002 0.000 0.283 175 N C -1.134 174.455 175.510 0.131 0.000 1.596 175 N CA 0.031 53.129 53.050 0.080 0.000 0.862 175 N CB 1.332 39.837 38.487 0.030 0.000 1.422 175 N HN 0.030 nan 8.380 nan 0.000 0.489 176 A N 0.701 123.561 122.820 0.067 0.000 2.330 176 A HA 0.848 5.167 4.320 -0.002 0.000 0.329 176 A C -0.438 176.976 177.584 -0.282 0.000 1.135 176 A CA -0.448 51.511 52.037 -0.130 0.000 0.817 176 A CB 1.615 20.458 19.000 -0.262 0.000 1.269 176 A HN 0.190 nan 8.150 nan 0.000 0.469 177 M N 1.709 120.918 119.600 -0.652 0.000 2.259 177 M HA 0.567 5.046 4.480 -0.002 0.000 0.304 177 M C -1.823 174.253 176.300 -0.373 0.000 1.019 177 M CA -1.015 53.824 55.300 -0.768 0.000 0.922 177 M CB 1.371 33.091 32.600 -1.467 0.000 1.600 177 M HN 0.606 nan 8.290 nan 0.000 0.433 178 L N 6.791 127.920 121.223 -0.157 0.000 2.265 178 L HA 0.644 4.983 4.340 -0.002 0.000 0.288 178 L C -1.524 175.270 176.870 -0.127 0.000 1.058 178 L CA 0.155 54.947 54.840 -0.080 0.000 0.809 178 L CB 0.337 42.402 42.059 0.009 0.000 1.179 178 L HN 0.782 nan 8.230 nan 0.000 0.429 179 I N 6.294 126.722 120.570 -0.236 0.000 2.354 179 I HA 0.314 4.483 4.170 -0.002 0.000 0.286 179 I C -0.696 175.309 176.117 -0.187 0.000 1.007 179 I CA -0.775 60.392 61.300 -0.220 0.000 1.167 179 I CB 1.613 39.418 38.000 -0.326 0.000 1.320 179 I HN 0.286 nan 8.210 nan 0.000 0.458 180 V N 5.883 125.686 119.914 -0.185 0.000 2.407 180 V HA 0.484 4.604 4.120 -0.002 0.000 0.278 180 V C 0.251 176.168 176.094 -0.295 0.000 1.037 180 V CA -0.221 61.931 62.300 -0.247 0.000 0.900 180 V CB 1.310 32.970 31.823 -0.271 0.000 0.983 180 V HN 0.889 nan 8.190 nan 0.000 0.459 181 S N 3.657 119.213 115.700 -0.241 0.000 2.661 181 S HA 1.004 5.474 4.470 -0.002 0.000 0.285 181 S C -0.585 173.900 174.600 -0.192 0.000 1.138 181 S CA -0.220 57.827 58.200 -0.256 0.000 0.855 181 S CB 2.485 65.659 63.200 -0.044 0.000 1.136 181 S HN 1.368 nan 8.310 nan 0.000 0.484 182 A N 0.456 123.153 122.820 -0.205 0.000 2.583 182 A HA 0.700 5.019 4.320 -0.002 0.000 0.289 182 A C -1.120 176.637 177.584 0.289 0.000 1.151 182 A CA -0.705 51.274 52.037 -0.097 0.000 0.695 182 A CB 0.637 19.446 19.000 -0.317 0.000 1.290 182 A HN 0.975 nan 8.150 nan 0.000 0.419 183 H N 1.059 120.220 119.070 0.153 0.000 2.803 183 H HA 0.330 4.885 4.556 -0.002 0.000 0.330 183 H C 0.662 176.360 175.328 0.618 0.000 1.057 183 H CA 1.197 57.511 56.048 0.443 0.000 1.458 183 H CB 1.103 31.024 29.762 0.265 0.000 1.470 183 H HN 0.664 nan 8.280 nan 0.000 0.560 184 S N 3.794 119.876 115.700 0.635 0.000 2.584 184 S HA 0.366 4.835 4.470 -0.002 0.000 0.270 184 S C -0.141 174.878 174.600 0.699 0.000 1.346 184 S CA -0.500 58.036 58.200 0.559 0.000 1.018 184 S CB 0.232 63.692 63.200 0.434 0.000 0.899 184 S HN 0.566 nan 8.310 nan 0.000 0.542 185 L N 2.797 124.175 121.223 0.257 0.000 2.415 185 L HA 0.488 4.827 4.340 -0.002 0.000 0.256 185 L C -2.522 174.016 176.870 -0.553 0.000 1.010 185 L CA -2.613 52.116 54.840 -0.185 0.000 0.826 185 L CB 2.425 44.405 42.059 -0.132 0.000 1.405 185 L HN 0.464 nan 8.230 nan 0.000 0.410 186 P HA 0.019 nan 4.420 nan 0.000 0.266 186 P C -0.008 177.102 177.300 -0.317 0.000 1.195 186 P CA 0.157 62.724 63.100 -0.888 0.000 0.768 186 P CB 0.546 31.778 31.700 -0.781 0.000 0.838 187 E N 2.609 122.684 120.200 -0.207 0.000 2.265 187 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 187 E C 1.458 178.002 176.600 -0.094 0.000 0.996 187 E CA 0.925 57.253 56.400 -0.120 0.000 0.832 187 E CB -0.088 29.569 29.700 -0.071 0.000 0.756 187 E HN 0.548 nan 8.360 nan 0.000 0.491 188 K N 1.303 121.649 120.400 -0.089 0.000 2.519 188 K HA -0.128 4.191 4.320 -0.002 0.000 0.196 188 K C 1.946 178.482 176.600 -0.107 0.000 1.041 188 K CA 1.083 57.316 56.287 -0.090 0.000 0.954 188 K CB -0.685 31.785 32.500 -0.051 0.000 0.774 188 K HN 0.317 nan 8.250 nan 0.000 0.480 189 I N 0.192 120.749 120.570 -0.021 0.000 2.700 189 I HA -0.220 3.949 4.170 -0.002 0.000 0.261 189 I C 1.988 178.086 176.117 -0.031 0.000 1.219 189 I CA 1.111 62.427 61.300 0.027 0.000 1.463 189 I CB -0.491 37.525 38.000 0.026 0.000 1.092 189 I HN 0.140 nan 8.210 nan 0.000 0.452 190 K N 1.832 122.179 120.400 -0.088 0.000 2.280 190 K HA -0.135 4.184 4.320 -0.002 0.000 0.202 190 K C 1.432 177.925 176.600 -0.177 0.000 1.047 190 K CA 1.547 57.781 56.287 -0.088 0.000 0.942 190 K CB -0.489 31.966 32.500 -0.075 0.000 0.739 190 K HN 0.513 nan 8.250 nan 0.000 0.457 191 E N 0.102 120.077 120.200 -0.376 0.000 2.409 191 E HA -0.105 4.244 4.350 -0.002 0.000 0.198 191 E C 0.417 176.649 176.600 -0.613 0.000 1.024 191 E CA 0.702 56.771 56.400 -0.551 0.000 0.861 191 E CB -0.083 29.146 29.700 -0.786 0.000 0.788 191 E HN 0.438 nan 8.360 nan 0.000 0.521 192 F N -0.541 119.365 119.950 -0.074 0.000 2.661 192 F HA 0.332 4.857 4.527 -0.004 0.000 0.306 192 F C 1.412 177.197 175.800 -0.024 0.000 1.094 192 F CA 0.017 57.977 58.000 -0.066 0.000 1.254 192 F CB 0.745 39.673 39.000 -0.121 0.000 1.040 192 F HN -0.048 nan 8.300 nan 0.000 0.562 193 G N 0.960 109.814 108.800 0.090 0.000 2.198 193 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 193 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 193 G C -0.028 174.950 174.900 0.130 0.000 1.025 193 G CA 0.225 45.375 45.100 0.084 0.000 0.769 193 G HN 0.333 nan 8.290 nan 0.000 0.507 194 D N 0.575 121.066 120.400 0.153 0.000 2.472 194 D HA 0.172 4.811 4.640 -0.002 0.000 0.248 194 D C -0.030 176.395 176.300 0.208 0.000 1.174 194 D CA -0.856 53.259 54.000 0.193 0.000 0.883 194 D CB 1.097 41.971 40.800 0.124 0.000 1.149 194 D HN 0.268 nan 8.370 nan 0.000 0.488 195 P HA -0.098 nan 4.420 nan 0.000 0.249 195 P C 1.257 178.723 177.300 0.277 0.000 1.229 195 P CA 0.004 63.245 63.100 0.235 0.000 0.788 195 P CB 0.084 31.911 31.700 0.212 0.000 1.072 196 Y N 3.304 123.703 120.300 0.165 0.000 2.062 196 Y HA -0.210 4.339 4.550 -0.001 0.000 0.276 196 Y C -0.751 175.272 175.900 0.205 0.000 1.189 196 Y CA 2.372 60.559 58.100 0.146 0.000 1.130 196 Y CB -2.090 36.420 38.460 0.083 0.000 0.959 196 Y HN 0.095 nan 8.280 nan 0.000 0.499 197 P HA -0.118 nan 4.420 nan 0.000 0.216 197 P C 1.290 178.698 177.300 0.181 0.000 1.153 197 P CA 2.221 65.501 63.100 0.299 0.000 0.848 197 P CB -0.005 31.852 31.700 0.263 0.000 0.787 198 D N -0.732 119.731 120.400 0.104 0.000 2.144 198 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 198 D C 2.060 178.364 176.300 0.007 0.000 0.984 198 D CA 1.099 55.134 54.000 0.058 0.000 0.834 198 D CB -0.517 40.319 40.800 0.059 0.000 0.955 198 D HN 0.331 nan 8.370 nan 0.000 0.465 199 Q N -0.170 119.582 119.800 -0.080 0.000 2.119 199 Q HA -0.093 4.246 4.340 -0.002 0.000 0.201 199 Q C 2.251 177.998 176.000 -0.422 0.000 0.972 199 Q CA 0.475 56.052 55.803 -0.376 0.000 0.847 199 Q CB -0.097 28.424 28.738 -0.362 0.000 0.903 199 Q HN 0.205 nan 8.270 nan 0.000 0.433 200 L N 0.029 120.984 121.223 -0.446 0.000 2.056 200 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 200 L C 1.905 178.554 176.870 -0.370 0.000 1.078 200 L CA 1.961 56.401 54.840 -0.668 0.000 0.749 200 L CB -0.508 40.992 42.059 -0.932 0.000 0.901 200 L HN 0.125 nan 8.230 nan 0.000 0.433 201 H N -0.885 118.039 119.070 -0.244 0.000 2.353 201 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 201 H C 2.145 177.451 175.328 -0.035 0.000 1.090 201 H CA 1.766 57.748 56.048 -0.110 0.000 1.327 201 H CB 0.138 29.872 29.762 -0.046 0.000 1.383 201 H HN 0.424 nan 8.280 nan 0.000 0.508 202 E N -0.233 120.018 120.200 0.085 0.000 2.106 202 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 202 E C 2.467 179.163 176.600 0.160 0.000 0.984 202 E CA 1.156 57.642 56.400 0.143 0.000 0.806 202 E CB -0.273 29.562 29.700 0.225 0.000 0.750 202 E HN 0.229 nan 8.360 nan 0.000 0.458 203 S N -0.746 115.025 115.700 0.118 0.000 2.370 203 S HA -0.156 4.314 4.470 -0.002 0.000 0.226 203 S C 2.006 176.619 174.600 0.022 0.000 1.033 203 S CA 1.435 59.767 58.200 0.221 0.000 1.011 203 S CB -0.494 62.903 63.200 0.328 0.000 0.852 203 S HN 0.438 nan 8.310 nan 0.000 0.457 204 A N 1.255 124.017 122.820 -0.097 0.000 1.898 204 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 204 A C 2.144 179.530 177.584 -0.330 0.000 1.181 204 A CA 1.747 53.655 52.037 -0.215 0.000 0.620 204 A CB -0.684 18.210 19.000 -0.178 0.000 0.819 204 A HN 0.610 nan 8.150 nan 0.000 0.442 205 K N -0.244 120.072 120.400 -0.140 0.000 2.026 205 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 205 K C 1.938 178.445 176.600 -0.155 0.000 1.048 205 K CA 1.494 57.701 56.287 -0.133 0.000 0.929 205 K CB -0.355 32.190 32.500 0.074 0.000 0.713 205 K HN 0.474 nan 8.250 nan 0.000 0.439 206 L N 0.828 122.024 121.223 -0.046 0.000 2.042 206 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 206 L C 2.444 179.266 176.870 -0.079 0.000 1.076 206 L CA 1.288 56.118 54.840 -0.017 0.000 0.749 206 L CB -0.376 41.728 42.059 0.075 0.000 0.893 206 L HN 0.260 nan 8.230 nan 0.000 0.432 207 I N -0.548 119.945 120.570 -0.129 0.000 2.233 207 I HA -0.223 3.947 4.170 -0.002 0.000 0.243 207 I C 2.815 178.783 176.117 -0.249 0.000 1.093 207 I CA 1.030 62.239 61.300 -0.153 0.000 1.380 207 I CB -0.471 37.432 38.000 -0.161 0.000 1.067 207 I HN 0.172 nan 8.210 nan 0.000 0.413 208 A N 0.517 123.074 122.820 -0.439 0.000 1.877 208 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 208 A C 2.225 179.610 177.584 -0.332 0.000 1.186 208 A CA 1.841 53.559 52.037 -0.532 0.000 0.620 208 A CB -0.675 17.611 19.000 -1.190 0.000 0.822 208 A HN 0.416 nan 8.150 nan 0.000 0.443 209 E N -0.932 119.108 120.200 -0.267 0.000 2.077 209 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 209 E C 2.121 178.655 176.600 -0.111 0.000 0.989 209 E CA 0.807 57.125 56.400 -0.137 0.000 0.800 209 E CB -0.341 29.311 29.700 -0.079 0.000 0.746 209 E HN 0.620 nan 8.360 nan 0.000 0.452 210 G N 0.665 109.400 108.800 -0.109 0.000 2.408 210 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 210 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 210 G C 1.538 176.379 174.900 -0.098 0.000 1.150 210 G CA 0.718 45.770 45.100 -0.079 0.000 0.776 210 G HN 0.337 nan 8.290 nan 0.000 0.542 211 A N -0.270 122.464 122.820 -0.143 0.000 2.169 211 A HA 0.445 4.764 4.320 -0.002 0.000 0.212 211 A C 2.043 179.509 177.584 -0.198 0.000 1.153 211 A CA 1.347 53.280 52.037 -0.174 0.000 0.756 211 A CB -0.474 18.387 19.000 -0.231 0.000 0.813 211 A HN 1.612 nan 8.150 nan 0.000 0.471 212 G N -1.228 107.470 108.800 -0.171 0.000 2.176 212 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.252 212 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.252 212 G C 0.028 174.811 174.900 -0.196 0.000 1.024 212 G CA 0.218 45.230 45.100 -0.146 0.000 0.755 212 G HN 0.810 nan 8.290 nan 0.000 0.507 213 V N 1.615 121.371 119.914 -0.265 0.000 2.348 213 V HA 0.451 4.571 4.120 -0.002 0.000 0.270 213 V C 1.583 177.617 176.094 -0.100 0.000 1.037 213 V CA 0.509 62.625 62.300 -0.307 0.000 0.872 213 V CB 1.239 32.758 31.823 -0.506 0.000 1.002 213 V HN 0.741 nan 8.190 nan 0.000 0.464 214 S N 3.306 118.988 115.700 -0.029 0.000 2.425 214 S HA 0.086 4.555 4.470 -0.002 0.000 0.225 214 S C 0.606 175.274 174.600 0.114 0.000 1.024 214 S CA 0.130 58.366 58.200 0.061 0.000 0.951 214 S CB 0.081 63.297 63.200 0.026 0.000 0.796 214 S HN 0.677 nan 8.310 nan 0.000 0.498 215 E N 1.968 122.210 120.200 0.070 0.000 2.046 215 E HA 0.449 4.798 4.350 -0.002 0.000 0.279 215 E C -0.860 175.764 176.600 0.041 0.000 0.989 215 E CA -0.440 55.974 56.400 0.022 0.000 0.798 215 E CB 0.553 30.264 29.700 0.019 0.000 1.086 215 E HN 0.757 nan 8.360 nan 0.000 0.399 216 Y N -0.045 120.174 120.300 -0.134 0.000 2.638 216 Y HA 0.800 5.349 4.550 -0.002 0.000 0.335 216 Y C -1.545 174.268 175.900 -0.146 0.000 1.155 216 Y CA -1.340 56.663 58.100 -0.163 0.000 1.046 216 Y CB 1.115 39.480 38.460 -0.158 0.000 1.303 216 Y HN 0.370 nan 8.280 nan 0.000 0.460 217 A N 1.118 123.892 122.820 -0.077 0.000 2.587 217 A HA 0.762 5.081 4.320 -0.002 0.000 0.293 217 A C -2.048 175.455 177.584 -0.136 0.000 1.087 217 A CA -0.853 51.087 52.037 -0.162 0.000 0.692 217 A CB 1.610 20.536 19.000 -0.123 0.000 1.291 217 A HN 0.836 nan 8.150 nan 0.000 0.407 218 V N 0.939 120.713 119.914 -0.234 0.000 2.427 218 V HA 0.773 4.892 4.120 -0.002 0.000 0.286 218 V C 0.741 176.620 176.094 -0.360 0.000 1.034 218 V CA 0.432 62.490 62.300 -0.403 0.000 0.893 218 V CB 1.305 32.666 31.823 -0.770 0.000 0.982 218 V HN 1.394 nan 8.190 nan 0.000 0.452 219 G N 2.759 111.298 108.800 -0.435 0.000 2.694 219 G HA2 0.688 4.647 3.960 -0.002 0.000 0.290 219 G HA3 0.688 4.647 3.960 -0.002 0.000 0.290 219 G C -2.152 172.443 174.900 -0.507 0.000 1.386 219 G CA -0.679 44.230 45.100 -0.319 0.000 0.872 219 G HN 0.557 nan 8.290 nan 0.000 0.475 220 W N -0.410 120.905 121.300 0.026 0.000 2.736 220 W HA 0.682 5.342 4.660 0.000 0.000 0.355 220 W C 0.207 176.758 176.519 0.053 0.000 1.102 220 W CA -0.556 56.818 57.345 0.049 0.000 1.164 220 W CB 1.952 31.461 29.460 0.081 0.000 1.422 220 W HN 0.778 nan 8.180 nan 0.000 0.572 221 Q N -1.024 118.964 119.800 0.312 0.000 2.590 221 Q HA 0.570 4.909 4.340 -0.002 0.000 0.295 221 Q C -0.271 175.685 176.000 -0.073 0.000 0.973 221 Q CA -0.840 55.034 55.803 0.119 0.000 0.768 221 Q CB 1.756 30.554 28.738 0.099 0.000 1.479 221 Q HN 0.463 nan 8.270 nan 0.000 0.419 222 S N -1.124 114.483 115.700 -0.155 0.000 3.476 222 S HA -0.256 4.213 4.470 -0.002 0.000 0.309 222 S C -0.064 174.310 174.600 -0.375 0.000 1.222 222 S CA 1.429 59.449 58.200 -0.301 0.000 0.922 222 S CB -2.149 60.793 63.200 -0.431 0.000 1.023 222 S HN 0.801 nan 8.310 nan 0.000 0.591 223 E N 1.051 121.070 120.200 -0.301 0.000 2.481 223 E HA 0.376 4.725 4.350 -0.002 0.000 0.263 223 E C 0.850 176.921 176.600 -0.881 0.000 0.992 223 E CA 0.166 56.216 56.400 -0.583 0.000 0.938 223 E CB 0.216 29.615 29.700 -0.502 0.000 0.933 223 E HN 0.411 nan 8.360 nan 0.000 0.453 224 G N 1.579 109.393 108.800 -1.643 0.000 2.572 224 G HA2 0.066 4.025 3.960 -0.002 0.000 0.261 224 G HA3 0.066 4.025 3.960 -0.002 0.000 0.261 224 G C -0.443 173.990 174.900 -0.778 0.000 1.197 224 G CA -0.742 43.825 45.100 -0.888 0.000 0.870 224 G HN 0.628 nan 8.290 nan 0.000 0.548 225 N N -0.038 118.478 118.700 -0.307 0.000 2.558 225 N HA 0.387 5.126 4.740 -0.002 0.000 0.233 225 N C 0.124 175.621 175.510 -0.023 0.000 1.038 225 N CA -0.272 52.674 53.050 -0.173 0.000 0.934 225 N CB 0.551 38.982 38.487 -0.093 0.000 1.175 225 N HN 0.663 nan 8.380 nan 0.000 0.512 226 T N -0.347 114.244 114.554 0.061 0.000 2.864 226 T HA 0.530 4.879 4.350 -0.002 0.000 0.289 226 T C -1.873 172.919 174.700 0.154 0.000 1.082 226 T CA -1.261 60.940 62.100 0.170 0.000 1.009 226 T CB 1.564 70.632 68.868 0.333 0.000 1.234 226 T HN 0.179 nan 8.240 nan 0.000 0.526 227 P HA 0.186 nan 4.420 nan 0.000 0.237 227 P C -0.599 176.770 177.300 0.115 0.000 1.178 227 P CA 0.326 63.483 63.100 0.095 0.000 0.766 227 P CB 0.057 31.796 31.700 0.065 0.000 0.876 228 D N 1.879 122.381 120.400 0.169 0.000 2.229 228 D HA 0.259 4.898 4.640 -0.002 0.000 0.249 228 D C -2.243 174.208 176.300 0.252 0.000 1.027 228 D CA -1.741 52.346 54.000 0.145 0.000 0.923 228 D CB 1.128 41.967 40.800 0.065 0.000 1.174 228 D HN 0.160 nan 8.370 nan 0.000 0.443 229 P HA 0.195 nan 4.420 nan 0.000 0.279 229 P C -0.900 176.544 177.300 0.241 0.000 1.239 229 P CA -0.379 62.847 63.100 0.210 0.000 0.789 229 P CB 0.673 32.432 31.700 0.099 0.000 0.933 230 W N 1.721 123.005 121.300 -0.027 0.000 2.576 230 W HA 0.428 5.085 4.660 -0.004 0.000 0.360 230 W C 0.244 176.695 176.519 -0.113 0.000 1.109 230 W CA -0.816 56.495 57.345 -0.057 0.000 1.237 230 W CB 0.406 29.847 29.460 -0.031 0.000 1.369 230 W HN 0.177 nan 8.180 nan 0.000 0.609 231 L N 2.575 123.777 121.223 -0.034 0.000 2.578 231 L HA 0.281 4.620 4.340 -0.002 0.000 0.279 231 L C 0.892 177.658 176.870 -0.173 0.000 1.227 231 L CA 0.620 55.248 54.840 -0.353 0.000 0.900 231 L CB -0.718 40.666 42.059 -1.124 0.000 1.144 231 L HN 0.571 nan 8.230 nan 0.000 0.496 232 G N 3.717 112.528 108.800 0.017 0.000 2.816 232 G HA2 0.717 4.676 3.960 -0.002 0.000 0.288 232 G HA3 0.717 4.676 3.960 -0.002 0.000 0.288 232 G C -2.767 172.379 174.900 0.411 0.000 1.334 232 G CA -0.874 44.373 45.100 0.245 0.000 0.978 232 G HN 0.429 nan 8.290 nan 0.000 0.493 233 P HA 0.255 nan 4.420 nan 0.000 0.276 233 P C -1.034 176.412 177.300 0.244 0.000 1.244 233 P CA -0.240 62.993 63.100 0.222 0.000 0.801 233 P CB 1.748 33.535 31.700 0.144 0.000 1.006 234 D N -0.007 120.493 120.400 0.167 0.000 2.302 234 D HA 0.062 4.701 4.640 -0.002 0.000 0.248 234 D C 1.544 177.902 176.300 0.095 0.000 1.094 234 D CA -0.628 53.456 54.000 0.140 0.000 0.897 234 D CB 0.933 41.780 40.800 0.078 0.000 1.200 234 D HN 0.137 nan 8.370 nan 0.000 0.429 235 V N 1.431 121.400 119.914 0.093 0.000 2.439 235 V HA -0.331 3.789 4.120 -0.002 0.000 0.253 235 V C 1.770 177.898 176.094 0.057 0.000 1.074 235 V CA 1.673 64.031 62.300 0.097 0.000 1.076 235 V CB -1.122 30.788 31.823 0.146 0.000 0.664 235 V HN 0.646 nan 8.190 nan 0.000 0.461 236 Q N 0.286 120.087 119.800 0.001 0.000 2.046 236 Q HA -0.163 4.177 4.340 -0.002 0.000 0.200 236 Q C 2.217 178.195 176.000 -0.037 0.000 0.975 236 Q CA 1.953 57.724 55.803 -0.054 0.000 0.836 236 Q CB -0.283 28.408 28.738 -0.077 0.000 0.896 236 Q HN 0.715 nan 8.270 nan 0.000 0.428 237 D N 0.521 120.921 120.400 -0.001 0.000 2.149 237 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 237 D C 1.937 178.256 176.300 0.032 0.000 0.972 237 D CA 0.625 54.635 54.000 0.016 0.000 0.835 237 D CB -0.096 40.724 40.800 0.034 0.000 0.966 237 D HN 0.097 nan 8.370 nan 0.000 0.476 238 L N 1.280 122.529 121.223 0.044 0.000 2.042 238 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 238 L C 2.212 179.114 176.870 0.053 0.000 1.076 238 L CA 1.753 56.627 54.840 0.057 0.000 0.749 238 L CB -0.998 41.093 42.059 0.054 0.000 0.893 238 L HN -0.073 nan 8.230 nan 0.000 0.432 239 T N -0.386 114.155 114.554 -0.022 0.000 2.684 239 T HA -0.203 4.146 4.350 -0.002 0.000 0.267 239 T C 2.043 176.681 174.700 -0.104 0.000 1.036 239 T CA 1.641 63.607 62.100 -0.225 0.000 1.148 239 T CB -0.221 68.413 68.868 -0.390 0.000 0.863 239 T HN 0.334 nan 8.240 nan 0.000 0.436 240 R N 0.733 121.214 120.500 -0.032 0.000 2.073 240 R HA -0.092 4.247 4.340 -0.002 0.000 0.234 240 R C 2.255 178.662 176.300 0.179 0.000 1.134 240 R CA 1.536 57.681 56.100 0.075 0.000 0.952 240 R CB -0.396 29.923 30.300 0.031 0.000 0.850 240 R HN 0.394 nan 8.270 nan 0.000 0.433 241 D N 0.789 121.268 120.400 0.131 0.000 2.123 241 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 241 D C 2.022 178.435 176.300 0.189 0.000 0.992 241 D CA 1.051 55.132 54.000 0.134 0.000 0.833 241 D CB -0.221 40.639 40.800 0.099 0.000 0.954 241 D HN 0.178 nan 8.370 nan 0.000 0.455 242 L N -0.357 121.026 121.223 0.265 0.000 2.093 242 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 242 L C 2.349 179.532 176.870 0.522 0.000 1.085 242 L CA 0.612 55.692 54.840 0.399 0.000 0.755 242 L CB -0.367 41.969 42.059 0.461 0.000 0.904 242 L HN -0.024 nan 8.230 nan 0.000 0.435 243 F N 1.220 121.439 119.950 0.449 0.000 2.134 243 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 243 F C 2.372 178.275 175.800 0.171 0.000 1.097 243 F CA 1.603 59.844 58.000 0.402 0.000 1.264 243 F CB -0.140 39.059 39.000 0.333 0.000 1.001 243 F HN 0.038 nan 8.300 nan 0.000 0.479 244 E N -0.420 119.839 120.200 0.098 0.000 2.153 244 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 244 E C 2.118 178.651 176.600 -0.111 0.000 0.988 244 E CA 1.426 57.802 56.400 -0.041 0.000 0.811 244 E CB -0.119 29.626 29.700 0.075 0.000 0.746 244 E HN 0.637 nan 8.360 nan 0.000 0.466 245 Q N -0.306 119.463 119.800 -0.051 0.000 2.165 245 Q HA 0.016 4.355 4.340 -0.002 0.000 0.197 245 Q C 1.560 177.455 176.000 -0.174 0.000 0.952 245 Q CA 0.691 56.453 55.803 -0.069 0.000 0.848 245 Q CB 0.390 29.136 28.738 0.012 0.000 0.931 245 Q HN -0.021 nan 8.270 nan 0.000 0.470 246 K N -1.107 119.121 120.400 -0.288 0.000 2.450 246 K HA 0.170 4.489 4.320 -0.002 0.000 0.206 246 K C 0.568 176.778 176.600 -0.651 0.000 1.148 246 K CA 0.661 56.624 56.287 -0.540 0.000 1.014 246 K CB 1.659 33.608 32.500 -0.919 0.000 0.966 246 K HN 0.285 nan 8.250 nan 0.000 0.566 247 G N 2.504 110.919 108.800 -0.642 0.000 2.246 247 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.273 247 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.273 247 G C -0.238 174.522 174.900 -0.233 0.000 1.055 247 G CA 0.036 44.702 45.100 -0.723 0.000 0.851 247 G HN 0.243 nan 8.290 nan 0.000 0.500 248 Y N -0.409 119.924 120.300 0.054 0.000 2.805 248 Y HA 0.137 4.686 4.550 -0.001 0.000 0.337 248 Y C 1.971 177.976 175.900 0.175 0.000 1.252 248 Y CA 1.031 59.123 58.100 -0.012 0.000 1.515 248 Y CB 0.495 38.705 38.460 -0.417 0.000 1.305 248 Y HN 0.379 nan 8.280 nan 0.000 0.600 249 Q N 1.862 121.786 119.800 0.207 0.000 2.392 249 Q HA 0.352 4.691 4.340 -0.002 0.000 0.203 249 Q C -0.146 175.961 176.000 0.180 0.000 0.917 249 Q CA 0.366 56.291 55.803 0.203 0.000 0.939 249 Q CB 0.532 29.345 28.738 0.125 0.000 1.063 249 Q HN 0.662 nan 8.270 nan 0.000 0.516 250 A N 0.403 123.269 122.820 0.078 0.000 2.566 250 A HA 0.665 4.984 4.320 -0.002 0.000 0.297 250 A C -1.788 175.707 177.584 -0.150 0.000 1.059 250 A CA -0.590 51.519 52.037 0.119 0.000 0.691 250 A CB 0.989 20.071 19.000 0.138 0.000 1.282 250 A HN 0.125 nan 8.150 nan 0.000 0.401 251 F N 0.952 120.970 119.950 0.112 0.000 2.529 251 F HA 0.587 5.114 4.527 -0.001 0.000 0.320 251 F C -0.068 175.671 175.800 -0.101 0.000 1.118 251 F CA -0.644 57.312 58.000 -0.073 0.000 0.915 251 F CB 2.583 41.556 39.000 -0.047 0.000 1.161 251 F HN 0.317 nan 8.300 nan 0.000 0.445 252 V N 4.066 123.895 119.914 -0.142 0.000 2.357 252 V HA 0.321 4.440 4.120 -0.002 0.000 0.284 252 V C -1.044 174.899 176.094 -0.251 0.000 1.018 252 V CA -0.989 61.255 62.300 -0.093 0.000 0.841 252 V CB 0.856 32.643 31.823 -0.060 0.000 0.991 252 V HN 0.489 nan 8.190 nan 0.000 0.437 253 Y N 3.430 123.697 120.300 -0.056 0.000 2.335 253 Y HA 0.549 5.098 4.550 -0.002 0.000 0.339 253 Y C 0.206 176.067 175.900 -0.066 0.000 0.987 253 Y CA -0.839 57.234 58.100 -0.045 0.000 1.140 253 Y CB 1.739 40.185 38.460 -0.023 0.000 1.173 253 Y HN 0.341 nan 8.280 nan 0.000 0.486 254 V N 6.398 126.272 119.914 -0.066 0.000 2.266 254 V HA 0.271 4.390 4.120 -0.002 0.000 0.271 254 V C -2.378 173.513 176.094 -0.339 0.000 1.032 254 V CA -1.925 60.167 62.300 -0.346 0.000 0.806 254 V CB 1.252 32.761 31.823 -0.523 0.000 1.052 254 V HN 0.573 nan 8.190 nan 0.000 0.449 255 P HA 0.097 nan 4.420 nan 0.000 0.226 255 P C 1.114 178.480 177.300 0.109 0.000 1.783 255 P CA 0.273 63.457 63.100 0.140 0.000 0.980 255 P CB 0.789 32.687 31.700 0.329 0.000 1.967 256 V N 1.936 121.704 119.914 -0.244 0.000 2.546 256 V HA -0.202 3.917 4.120 -0.002 0.000 0.254 256 V C 2.060 178.311 176.094 0.261 0.000 1.076 256 V CA 2.765 64.967 62.300 -0.164 0.000 1.087 256 V CB -1.098 30.546 31.823 -0.298 0.000 0.674 256 V HN 0.437 nan 8.190 nan 0.000 0.470 257 G N -1.354 107.525 108.800 0.131 0.000 2.598 257 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.215 257 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.215 257 G C 0.336 175.126 174.900 -0.183 0.000 1.131 257 G CA 0.065 45.172 45.100 0.012 0.000 0.785 257 G HN 0.518 nan 8.290 nan 0.000 0.539 258 F N -0.822 119.302 119.950 0.289 0.000 2.458 258 F HA 0.429 4.955 4.527 -0.002 0.000 0.330 258 F C 0.888 176.856 175.800 0.280 0.000 1.082 258 F CA -1.106 57.059 58.000 0.276 0.000 0.995 258 F CB 2.179 41.323 39.000 0.240 0.000 1.170 258 F HN -0.119 nan 8.300 nan 0.000 0.478 259 V N -1.031 119.101 119.914 0.363 0.000 3.528 259 V HA 0.763 4.882 4.120 -0.002 0.000 0.294 259 V C 0.266 176.334 176.094 -0.043 0.000 1.404 259 V CA 0.345 62.721 62.300 0.126 0.000 1.065 259 V CB -0.411 31.519 31.823 0.178 0.000 0.904 259 V HN 0.769 nan 8.190 nan 0.000 0.435 260 A N -0.434 122.380 122.820 -0.011 0.000 2.602 260 A HA 0.698 5.017 4.320 -0.002 0.000 0.290 260 A C -1.477 175.985 177.584 -0.203 0.000 1.114 260 A CA -0.453 51.460 52.037 -0.206 0.000 0.683 260 A CB 1.028 19.756 19.000 -0.452 0.000 1.281 260 A HN 0.093 nan 8.150 nan 0.000 0.416 261 D N 2.148 122.448 120.400 -0.165 0.000 2.600 261 D HA 0.316 4.955 4.640 -0.002 0.000 0.226 261 D C 0.039 176.366 176.300 0.046 0.000 1.119 261 D CA 0.735 54.716 54.000 -0.031 0.000 1.051 261 D CB -0.448 40.364 40.800 0.020 0.000 1.106 261 D HN 0.405 nan 8.370 nan 0.000 0.491 262 H N 0.166 119.288 119.070 0.086 0.000 2.850 262 H HA 0.198 4.754 4.556 -0.001 0.000 0.297 262 H C 1.176 176.545 175.328 0.068 0.000 1.508 262 H CA -0.929 55.179 56.048 0.101 0.000 1.513 262 H CB 0.335 30.186 29.762 0.149 0.000 1.803 262 H HN 0.026 nan 8.280 nan 0.000 0.830 263 L N 0.909 122.273 121.223 0.235 0.000 2.042 263 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 263 L C 1.721 178.604 176.870 0.021 0.000 1.076 263 L CA 1.747 56.636 54.840 0.081 0.000 0.749 263 L CB -0.526 41.500 42.059 -0.056 0.000 0.893 263 L HN 0.531 nan 8.230 nan 0.000 0.432 264 E N -1.268 118.904 120.200 -0.047 0.000 2.110 264 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 264 E C 2.173 178.589 176.600 -0.307 0.000 0.988 264 E CA 1.495 57.746 56.400 -0.249 0.000 0.804 264 E CB -0.355 28.998 29.700 -0.578 0.000 0.745 264 E HN 0.363 nan 8.360 nan 0.000 0.458 265 V N 0.356 120.114 119.914 -0.260 0.000 2.331 265 V HA -0.127 3.992 4.120 -0.002 0.000 0.242 265 V C 2.137 178.219 176.094 -0.019 0.000 1.034 265 V CA 1.144 63.359 62.300 -0.141 0.000 1.027 265 V CB -0.406 31.384 31.823 -0.054 0.000 0.667 265 V HN 0.223 nan 8.190 nan 0.000 0.457 266 L N -1.547 119.696 121.223 0.033 0.000 2.191 266 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 266 L C 2.278 179.191 176.870 0.072 0.000 1.103 266 L CA 1.940 56.819 54.840 0.064 0.000 0.769 266 L CB -0.429 41.686 42.059 0.094 0.000 0.908 266 L HN 0.446 nan 8.230 nan 0.000 0.438 267 Y N 0.115 120.387 120.300 -0.046 0.000 2.439 267 Y HA -0.036 4.513 4.550 -0.001 0.000 0.281 267 Y C 2.229 178.110 175.900 -0.032 0.000 1.145 267 Y CA 0.583 58.664 58.100 -0.030 0.000 1.252 267 Y CB 0.169 38.580 38.460 -0.082 0.000 1.271 267 Y HN 0.010 nan 8.280 nan 0.000 0.516 268 D N 0.204 120.677 120.400 0.121 0.000 2.221 268 D HA -0.165 4.475 4.640 -0.002 0.000 0.204 268 D C 1.157 177.364 176.300 -0.154 0.000 0.982 268 D CA 1.222 55.217 54.000 -0.008 0.000 0.857 268 D CB -0.030 40.754 40.800 -0.027 0.000 0.934 268 D HN 0.434 nan 8.370 nan 0.000 0.475 269 N N 0.220 118.827 118.700 -0.155 0.000 2.530 269 N HA -0.060 4.679 4.740 -0.002 0.000 0.216 269 N C 1.190 176.534 175.510 -0.278 0.000 1.031 269 N CA 0.396 53.330 53.050 -0.193 0.000 1.063 269 N CB -0.286 38.169 38.487 -0.054 0.000 1.346 269 N HN -0.049 nan 8.380 nan 0.000 0.515 270 D N 0.191 120.508 120.400 -0.138 0.000 2.228 270 D HA -0.166 4.473 4.640 -0.002 0.000 0.203 270 D C 1.448 177.487 176.300 -0.434 0.000 0.988 270 D CA 1.100 54.954 54.000 -0.243 0.000 0.864 270 D CB -0.018 40.765 40.800 -0.028 0.000 0.928 270 D HN 0.358 nan 8.370 nan 0.000 0.469 271 Y N 0.826 120.815 120.300 -0.518 0.000 2.333 271 Y HA 0.125 4.674 4.550 -0.002 0.000 0.287 271 Y C 2.014 177.567 175.900 -0.578 0.000 1.149 271 Y CA 0.803 58.549 58.100 -0.591 0.000 1.193 271 Y CB -0.088 37.883 38.460 -0.814 0.000 1.175 271 Y HN -0.192 nan 8.280 nan 0.000 0.518 272 E N -0.477 119.239 120.200 -0.806 0.000 2.085 272 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 272 E C 2.192 178.440 176.600 -0.587 0.000 0.994 272 E CA 1.625 57.604 56.400 -0.703 0.000 0.801 272 E CB -0.396 29.095 29.700 -0.349 0.000 0.743 272 E HN 0.444 nan 8.360 nan 0.000 0.453 273 C N 0.800 119.759 119.300 -0.568 0.000 2.446 273 C HA -0.019 4.440 4.460 -0.002 0.000 0.279 273 C C 2.511 177.140 174.990 -0.602 0.000 1.366 273 C CA 0.262 58.944 59.018 -0.560 0.000 1.763 273 C CB -0.497 26.780 27.740 -0.772 0.000 1.929 273 C HN 0.361 nan 8.230 nan 0.000 0.509 274 K N 0.770 120.645 120.400 -0.875 0.000 2.217 274 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 274 K C 1.797 178.078 176.600 -0.532 0.000 1.051 274 K CA 0.803 56.603 56.287 -0.812 0.000 0.952 274 K CB 0.031 31.925 32.500 -1.010 0.000 0.736 274 K HN 0.291 nan 8.250 nan 0.000 0.453 275 V N 0.655 120.202 119.914 -0.611 0.000 2.343 275 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 275 V C 2.209 178.092 176.094 -0.352 0.000 1.051 275 V CA 1.493 63.490 62.300 -0.503 0.000 1.036 275 V CB -0.092 31.354 31.823 -0.629 0.000 0.654 275 V HN 0.142 nan 8.190 nan 0.000 0.451 276 V N 0.724 120.429 119.914 -0.348 0.000 2.270 276 V HA -0.243 3.877 4.120 -0.002 0.000 0.245 276 V C 2.817 178.747 176.094 -0.273 0.000 1.043 276 V CA 2.511 64.644 62.300 -0.279 0.000 1.014 276 V CB -1.239 30.425 31.823 -0.264 0.000 0.645 276 V HN 0.824 nan 8.190 nan 0.000 0.447 277 T N -2.005 112.404 114.554 -0.241 0.000 2.759 277 T HA -0.256 4.093 4.350 -0.002 0.000 0.269 277 T C 1.580 176.187 174.700 -0.155 0.000 1.042 277 T CA 1.774 63.785 62.100 -0.148 0.000 1.140 277 T CB -0.515 68.388 68.868 0.059 0.000 0.864 277 T HN 0.374 nan 8.240 nan 0.000 0.455 278 D N 1.437 121.729 120.400 -0.179 0.000 2.117 278 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 278 D C 1.936 178.142 176.300 -0.157 0.000 0.987 278 D CA 1.342 55.249 54.000 -0.155 0.000 0.829 278 D CB -0.738 39.958 40.800 -0.174 0.000 0.961 278 D HN 0.500 nan 8.370 nan 0.000 0.460 279 D N -0.126 120.162 120.400 -0.187 0.000 2.178 279 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 279 D C 1.733 177.911 176.300 -0.203 0.000 0.980 279 D CA 0.699 54.597 54.000 -0.169 0.000 0.842 279 D CB 0.062 40.762 40.800 -0.166 0.000 0.948 279 D HN 0.301 nan 8.370 nan 0.000 0.472 280 I N -3.734 116.638 120.570 -0.329 0.000 3.904 280 I HA 0.359 4.528 4.170 -0.002 0.000 0.333 280 I C 1.055 176.898 176.117 -0.458 0.000 1.361 280 I CA 0.610 61.561 61.300 -0.581 0.000 1.116 280 I CB -0.401 36.798 38.000 -1.335 0.000 1.028 280 I HN 0.129 nan 8.210 nan 0.000 0.398 281 G N 2.178 110.850 108.800 -0.213 0.000 2.221 281 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.265 281 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.265 281 G C 0.228 175.118 174.900 -0.017 0.000 1.041 281 G CA 0.301 45.353 45.100 -0.080 0.000 0.807 281 G HN 1.023 nan 8.290 nan 0.000 0.502 282 A N -0.579 122.230 122.820 -0.018 0.000 2.330 282 A HA 0.905 5.224 4.320 -0.002 0.000 0.329 282 A C 0.551 178.216 177.584 0.135 0.000 1.135 282 A CA 0.304 52.424 52.037 0.138 0.000 0.817 282 A CB 1.297 20.492 19.000 0.325 0.000 1.269 282 A HN 0.930 nan 8.150 nan 0.000 0.469 283 S N -0.023 115.777 115.700 0.166 0.000 2.584 283 S HA 0.402 4.871 4.470 -0.002 0.000 0.273 283 S C -0.888 173.762 174.600 0.083 0.000 1.311 283 S CA 0.070 58.307 58.200 0.062 0.000 1.034 283 S CB 0.367 63.615 63.200 0.080 0.000 0.939 283 S HN 0.551 nan 8.310 nan 0.000 0.513 284 Y N 2.828 122.974 120.300 -0.256 0.000 2.331 284 Y HA 0.540 5.089 4.550 -0.002 0.000 0.338 284 Y C -1.533 174.121 175.900 -0.411 0.000 0.992 284 Y CA -0.850 57.163 58.100 -0.145 0.000 1.121 284 Y CB 0.513 38.893 38.460 -0.133 0.000 1.184 284 Y HN 0.602 nan 8.280 nan 0.000 0.469 285 Y N 5.514 125.536 120.300 -0.463 0.000 2.442 285 Y HA 0.617 5.166 4.550 -0.002 0.000 0.344 285 Y C -0.366 175.260 175.900 -0.457 0.000 0.976 285 Y CA -1.134 56.744 58.100 -0.370 0.000 1.040 285 Y CB 1.777 40.124 38.460 -0.188 0.000 1.228 285 Y HN 0.445 nan 8.280 nan 0.000 0.451 286 R N 3.972 124.385 120.500 -0.145 0.000 2.713 286 R HA 0.390 4.729 4.340 -0.002 0.000 0.282 286 R C -3.310 173.076 176.300 0.143 0.000 1.472 286 R CA -1.869 54.230 56.100 -0.002 0.000 1.060 286 R CB 1.297 31.572 30.300 -0.043 0.000 1.237 286 R HN 0.488 nan 8.270 nan 0.000 0.484 287 P HA 0.016 nan 4.420 nan 0.000 0.269 287 P C -0.343 177.106 177.300 0.249 0.000 1.217 287 P CA -0.115 63.128 63.100 0.238 0.000 0.783 287 P CB 0.583 32.481 31.700 0.331 0.000 0.898 288 E N 1.437 121.709 120.200 0.120 0.000 2.465 288 E HA -0.005 4.344 4.350 -0.002 0.000 0.260 288 E C 0.284 176.937 176.600 0.087 0.000 0.980 288 E CA 0.447 56.901 56.400 0.091 0.000 0.927 288 E CB 0.180 29.904 29.700 0.040 0.000 0.934 288 E HN 0.290 nan 8.360 nan 0.000 0.459 289 M N 4.200 123.869 119.600 0.114 0.000 2.228 289 M HA 0.109 4.588 4.480 -0.002 0.000 0.326 289 M C -1.393 174.812 176.300 -0.158 0.000 1.122 289 M CA -2.371 52.979 55.300 0.084 0.000 1.161 289 M CB -0.452 32.217 32.600 0.115 0.000 1.437 289 M HN 0.098 nan 8.290 nan 0.000 0.465 290 P HA -0.148 nan 4.420 nan 0.000 0.215 290 P C 0.181 177.190 177.300 -0.484 0.000 1.153 290 P CA 1.039 63.588 63.100 -0.918 0.000 0.853 290 P CB 0.172 30.810 31.700 -1.770 0.000 0.788 291 N N -1.674 116.818 118.700 -0.347 0.000 1.170 291 N HA -0.264 4.475 4.740 -0.002 0.000 0.121 291 N C 0.680 176.192 175.510 0.003 0.000 0.786 291 N CA 1.860 54.832 53.050 -0.130 0.000 0.876 291 N CB -1.752 36.696 38.487 -0.065 0.000 1.094 291 N HN 0.176 nan 8.380 nan 0.000 0.586 292 A N 0.873 123.726 122.820 0.054 0.000 2.545 292 A HA 0.167 4.486 4.320 -0.002 0.000 0.277 292 A C 0.271 177.908 177.584 0.089 0.000 1.301 292 A CA -0.089 52.017 52.037 0.115 0.000 0.935 292 A CB -0.006 19.043 19.000 0.081 0.000 1.093 292 A HN 0.339 nan 8.150 nan 0.000 0.519 293 K N 0.889 121.336 120.400 0.078 0.000 2.448 293 K HA 0.107 4.426 4.320 -0.002 0.000 0.278 293 K C -1.787 174.844 176.600 0.052 0.000 1.009 293 K CA -1.270 55.055 56.287 0.063 0.000 0.995 293 K CB 0.677 33.223 32.500 0.078 0.000 0.917 293 K HN 0.006 nan 8.250 nan 0.000 0.481 294 P HA -0.280 nan 4.420 nan 0.000 0.218 294 P C 1.051 178.298 177.300 -0.088 0.000 1.154 294 P CA 1.389 64.436 63.100 -0.089 0.000 0.872 294 P CB 0.205 31.866 31.700 -0.066 0.000 0.790 295 E N -1.727 118.486 120.200 0.022 0.000 2.085 295 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 295 E C 1.838 178.494 176.600 0.094 0.000 0.994 295 E CA 0.977 57.424 56.400 0.078 0.000 0.801 295 E CB -0.529 29.282 29.700 0.185 0.000 0.743 295 E HN 0.120 nan 8.360 nan 0.000 0.453 296 F N 1.257 121.154 119.950 -0.087 0.000 2.146 296 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 296 F C 1.946 177.663 175.800 -0.139 0.000 1.096 296 F CA 0.966 58.876 58.000 -0.150 0.000 1.275 296 F CB -0.173 38.661 39.000 -0.277 0.000 1.008 296 F HN 0.045 nan 8.300 nan 0.000 0.480 297 I N 0.624 121.033 120.570 -0.268 0.000 2.264 297 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 297 I C 2.131 178.035 176.117 -0.355 0.000 1.111 297 I CA 1.813 62.879 61.300 -0.389 0.000 1.382 297 I CB -1.555 36.283 38.000 -0.270 0.000 1.060 297 I HN 0.205 nan 8.210 nan 0.000 0.418 298 D N 0.795 121.009 120.400 -0.310 0.000 2.178 298 D HA -0.096 4.543 4.640 -0.002 0.000 0.202 298 D C 2.178 178.429 176.300 -0.082 0.000 0.974 298 D CA 1.296 55.235 54.000 -0.101 0.000 0.841 298 D CB 0.237 41.017 40.800 -0.033 0.000 0.953 298 D HN 0.268 nan 8.370 nan 0.000 0.478 299 A N 0.035 122.763 122.820 -0.154 0.000 1.898 299 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 299 A C 2.370 179.763 177.584 -0.318 0.000 1.181 299 A CA 0.888 52.847 52.037 -0.131 0.000 0.620 299 A CB -0.734 18.270 19.000 0.008 0.000 0.819 299 A HN 0.340 nan 8.150 nan 0.000 0.442 300 L N -0.794 120.080 121.223 -0.581 0.000 2.046 300 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 300 L C 3.127 179.733 176.870 -0.439 0.000 1.077 300 L CA 1.065 55.478 54.840 -0.712 0.000 0.747 300 L CB -0.643 40.898 42.059 -0.865 0.000 0.896 300 L HN 0.450 nan 8.230 nan 0.000 0.432 301 A N -0.293 122.352 122.820 -0.292 0.000 1.908 301 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 301 A C 2.357 179.827 177.584 -0.190 0.000 1.181 301 A CA 2.431 54.338 52.037 -0.217 0.000 0.627 301 A CB -0.938 18.033 19.000 -0.049 0.000 0.818 301 A HN 0.386 nan 8.150 nan 0.000 0.445 302 T N -0.344 114.126 114.554 -0.139 0.000 2.746 302 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 302 T C 1.880 176.517 174.700 -0.104 0.000 1.039 302 T CA 1.550 63.594 62.100 -0.093 0.000 1.142 302 T CB -0.441 68.398 68.868 -0.048 0.000 0.866 302 T HN 0.165 nan 8.240 nan 0.000 0.444 303 V N 1.172 120.989 119.914 -0.161 0.000 2.287 303 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 303 V C 2.644 178.660 176.094 -0.130 0.000 1.053 303 V CA 1.416 63.627 62.300 -0.148 0.000 1.027 303 V CB -0.689 30.959 31.823 -0.292 0.000 0.646 303 V HN 0.317 nan 8.190 nan 0.000 0.447 304 V N -0.386 119.416 119.914 -0.188 0.000 2.358 304 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 304 V C 2.274 178.324 176.094 -0.073 0.000 1.047 304 V CA 1.899 64.110 62.300 -0.149 0.000 1.035 304 V CB -0.477 31.190 31.823 -0.259 0.000 0.658 304 V HN 0.438 nan 8.190 nan 0.000 0.452 305 L N -0.617 120.556 121.223 -0.084 0.000 2.056 305 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 305 L C 2.590 179.460 176.870 0.000 0.000 1.078 305 L CA 1.631 56.461 54.840 -0.017 0.000 0.749 305 L CB -0.603 41.437 42.059 -0.032 0.000 0.901 305 L HN 0.285 nan 8.230 nan 0.000 0.433 306 K N 0.113 120.503 120.400 -0.016 0.000 2.057 306 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 306 K C 2.157 178.763 176.600 0.010 0.000 1.049 306 K CA 1.234 57.520 56.287 -0.001 0.000 0.931 306 K CB -0.070 32.427 32.500 -0.004 0.000 0.714 306 K HN -0.037 nan 8.250 nan 0.000 0.440 307 K N 1.464 121.870 120.400 0.010 0.000 2.097 307 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 307 K C 1.383 178.003 176.600 0.034 0.000 1.049 307 K CA 1.216 57.518 56.287 0.024 0.000 0.933 307 K CB -0.050 32.466 32.500 0.027 0.000 0.717 307 K HN 0.080 nan 8.250 nan 0.000 0.442 308 L N -0.502 120.746 121.223 0.042 0.000 2.627 308 L HA 0.221 4.560 4.340 -0.002 0.000 0.232 308 L C 0.904 177.796 176.870 0.037 0.000 1.150 308 L CA 0.264 55.136 54.840 0.053 0.000 0.917 308 L CB -0.321 41.795 42.059 0.094 0.000 1.104 308 L HN 0.491 nan 8.230 nan 0.000 0.445 309 G N 0.253 109.069 108.800 0.027 0.000 2.168 309 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.257 309 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.257 309 G C 0.337 175.248 174.900 0.018 0.000 0.997 309 G CA 0.211 45.322 45.100 0.019 0.000 0.708 309 G HN 0.255 nan 8.290 nan 0.000 0.520 310 R N 0.000 120.514 120.500 0.024 0.000 2.786 310 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 310 R CA 0.000 56.113 56.100 0.022 0.000 0.921 310 R CB 0.000 30.326 30.300 0.043 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535