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 3k40_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEAPEFKDFA KTMVDFIAEY LENIRERRVL PEVKPGYLKP LIPDAAPEKP DATA SEQUENCE EKWQDVMQDI ERVIMPGVTH WHSPKFHAYF PTANSYPAIV ADMLSGAIAC DATA SEQUENCE IGFTWIASPA CTELEVVMMD WLGKMLELPA EFLACSGGKG GGVIQGTASE DATA SEQUENCE STLVALLGAK AKKLKEVKEL HPEWDEHTIL GKLVGYCSDQ AHSSVERAGL DATA SEQUENCE LGGVKLRSVQ SENHRMRGAA LEKAIEQDVA EGLIPFYAVV TLGTTNSCAF DATA SEQUENCE DYLDECGPVG NKHNLWIHVD AAYAGSAFIC PEYRHLMKGI ESADSFNFNP DATA SEQUENCE HXWMLVNFDC SAMWLKDPSW VXXXXXXXXX XXXXXXXXXX XXXXXXXXPL DATA SEQUENCE GRRFRALKLW FVLRLYGVEN LQAHIRRHCN FAKQFGDLCV ADSRFELAAE DATA SEQUENCE INMGLVCFRL KGSNERNEAL LKRINGRGHI HLVPAKIKDV YFLRMAICSR DATA SEQUENCE FTQSEDMEYS WKEVSAAADE MEQEQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 E N 1.861 122.117 120.200 0.093 0.000 2.267 2 E HA 0.571 4.941 4.350 0.034 0.000 0.258 2 E C 0.661 177.338 176.600 0.128 0.000 1.074 2 E CA 0.281 56.730 56.400 0.082 0.000 0.915 2 E CB 1.559 31.301 29.700 0.070 0.000 1.186 2 E HN 0.828 nan 8.360 nan 0.000 0.439 3 A N 1.499 124.388 122.820 0.115 0.000 1.908 3 A HA -0.121 4.220 4.320 0.034 0.000 0.218 3 A C -0.592 177.111 177.584 0.198 0.000 1.181 3 A CA 1.643 53.795 52.037 0.191 0.000 0.627 3 A CB -1.556 17.529 19.000 0.141 0.000 0.818 3 A HN 0.384 nan 8.150 nan 0.000 0.445 4 P HA -0.149 nan 4.420 nan 0.000 0.215 4 P C 1.459 178.810 177.300 0.085 0.000 1.153 4 P CA 1.421 64.576 63.100 0.091 0.000 0.853 4 P CB -0.016 31.733 31.700 0.083 0.000 0.788 5 E N -1.590 118.686 120.200 0.126 0.000 2.072 5 E HA -0.187 4.183 4.350 0.034 0.000 0.191 5 E C 1.834 178.440 176.600 0.010 0.000 0.985 5 E CA 0.718 57.197 56.400 0.132 0.000 0.801 5 E CB -0.473 29.354 29.700 0.211 0.000 0.750 5 E HN 0.117 nan 8.360 nan 0.000 0.452 6 F N 2.101 122.035 119.950 -0.026 0.000 2.095 6 F HA -0.222 4.324 4.527 0.033 0.000 0.298 6 F C 1.903 177.633 175.800 -0.118 0.000 1.104 6 F CA 1.690 59.666 58.000 -0.040 0.000 1.232 6 F CB -0.134 38.861 39.000 -0.009 0.000 0.987 6 F HN -0.158 nan 8.300 nan 0.000 0.475 7 K N 0.054 120.235 120.400 -0.366 0.000 2.063 7 K HA -0.187 4.153 4.320 0.034 0.000 0.208 7 K C 1.797 178.137 176.600 -0.434 0.000 1.048 7 K CA 1.708 57.693 56.287 -0.503 0.000 0.928 7 K CB -0.443 31.940 32.500 -0.194 0.000 0.713 7 K HN 0.275 nan 8.250 nan 0.000 0.442 8 D N 0.415 120.623 120.400 -0.320 0.000 2.104 8 D HA -0.175 4.485 4.640 0.034 0.000 0.194 8 D C 1.679 177.529 176.300 -0.750 0.000 0.994 8 D CA 0.960 54.762 54.000 -0.329 0.000 0.830 8 D CB -0.261 40.506 40.800 -0.054 0.000 0.959 8 D HN 0.042 nan 8.370 nan 0.000 0.452 9 F N 1.720 120.841 119.950 -1.381 0.000 2.084 9 F HA -0.041 4.506 4.527 0.035 0.000 0.296 9 F C 2.221 177.586 175.800 -0.725 0.000 1.111 9 F CA 1.244 58.333 58.000 -1.519 0.000 1.224 9 F CB -0.857 37.448 39.000 -1.158 0.000 0.991 9 F HN -0.061 nan 8.300 nan 0.000 0.471 10 A N 0.245 122.635 122.820 -0.716 0.000 1.933 10 A HA -0.193 4.147 4.320 0.034 0.000 0.218 10 A C 2.304 179.631 177.584 -0.428 0.000 1.175 10 A CA 1.757 53.387 52.037 -0.677 0.000 0.628 10 A CB -0.660 17.806 19.000 -0.890 0.000 0.814 10 A HN 0.453 nan 8.150 nan 0.000 0.444 11 K N -0.962 119.208 120.400 -0.383 0.000 2.155 11 K HA -0.055 4.285 4.320 0.034 0.000 0.203 11 K C 2.007 178.536 176.600 -0.119 0.000 1.052 11 K CA 1.523 57.681 56.287 -0.215 0.000 0.948 11 K CB -0.287 32.105 32.500 -0.180 0.000 0.728 11 K HN 0.453 nan 8.250 nan 0.000 0.448 12 T N 1.429 115.912 114.554 -0.119 0.000 2.788 12 T HA -0.166 4.205 4.350 0.034 0.000 0.268 12 T C 1.714 176.463 174.700 0.081 0.000 1.044 12 T CA 1.300 63.427 62.100 0.044 0.000 1.139 12 T CB -0.118 68.850 68.868 0.167 0.000 0.867 12 T HN 0.124 nan 8.240 nan 0.000 0.454 13 M N 1.163 120.736 119.600 -0.046 0.000 2.229 13 M HA 0.016 4.516 4.480 0.034 0.000 0.264 13 M C 2.026 178.372 176.300 0.075 0.000 1.063 13 M CA 1.096 56.391 55.300 -0.008 0.000 1.114 13 M CB -0.593 31.865 32.600 -0.238 0.000 1.387 13 M HN 0.042 nan 8.290 nan 0.000 0.420 14 V N 0.617 120.528 119.914 -0.006 0.000 2.295 14 V HA -0.301 3.839 4.120 0.034 0.000 0.246 14 V C 1.982 178.110 176.094 0.057 0.000 1.049 14 V CA 2.173 64.481 62.300 0.014 0.000 1.024 14 V CB -1.030 30.766 31.823 -0.044 0.000 0.648 14 V HN 0.405 nan 8.190 nan 0.000 0.447 15 D N -0.530 119.908 120.400 0.063 0.000 2.133 15 D HA -0.214 4.447 4.640 0.034 0.000 0.195 15 D C 1.880 178.254 176.300 0.123 0.000 0.997 15 D CA 1.548 55.593 54.000 0.076 0.000 0.840 15 D CB -0.358 40.497 40.800 0.092 0.000 0.947 15 D HN 0.477 nan 8.370 nan 0.000 0.452 16 F N 1.116 121.106 119.950 0.066 0.000 2.102 16 F HA -0.111 4.436 4.527 0.033 0.000 0.298 16 F C 2.247 178.133 175.800 0.144 0.000 1.105 16 F CA 1.090 59.150 58.000 0.101 0.000 1.239 16 F CB -0.233 38.824 39.000 0.095 0.000 0.991 16 F HN -0.138 nan 8.300 nan 0.000 0.474 17 I N 0.303 121.046 120.570 0.289 0.000 2.163 17 I HA -0.339 3.851 4.170 0.034 0.000 0.243 17 I C 2.697 178.946 176.117 0.220 0.000 1.085 17 I CA 1.303 62.769 61.300 0.276 0.000 1.347 17 I CB -0.934 37.237 38.000 0.286 0.000 1.044 17 I HN 0.264 nan 8.210 nan 0.000 0.408 18 A N 0.134 123.039 122.820 0.141 0.000 1.902 18 A HA -0.207 4.133 4.320 0.034 0.000 0.217 18 A C 2.284 179.885 177.584 0.029 0.000 1.181 18 A CA 1.494 53.590 52.037 0.099 0.000 0.623 18 A CB -0.487 18.492 19.000 -0.034 0.000 0.818 18 A HN 0.351 nan 8.150 nan 0.000 0.443 19 E N -1.201 118.974 120.200 -0.041 0.000 2.085 19 E HA -0.218 4.152 4.350 0.034 0.000 0.194 19 E C 1.841 178.351 176.600 -0.150 0.000 0.994 19 E CA 1.620 57.956 56.400 -0.107 0.000 0.801 19 E CB -0.454 29.162 29.700 -0.139 0.000 0.743 19 E HN 0.792 nan 8.360 nan 0.000 0.453 20 Y N 1.388 121.494 120.300 -0.324 0.000 2.097 20 Y HA -0.205 4.365 4.550 0.033 0.000 0.282 20 Y C 2.243 178.055 175.900 -0.146 0.000 1.152 20 Y CA 1.622 59.552 58.100 -0.282 0.000 1.136 20 Y CB -0.503 37.764 38.460 -0.322 0.000 0.975 20 Y HN -0.069 nan 8.280 nan 0.000 0.498 21 L N -0.138 120.952 121.223 -0.222 0.000 2.093 21 L HA -0.141 4.219 4.340 0.034 0.000 0.208 21 L C 2.322 178.880 176.870 -0.519 0.000 1.085 21 L CA 1.250 55.896 54.840 -0.324 0.000 0.755 21 L CB -0.510 41.596 42.059 0.077 0.000 0.904 21 L HN 0.176 nan 8.230 nan 0.000 0.435 22 E N 0.332 120.370 120.200 -0.270 0.000 2.347 22 E HA -0.103 4.267 4.350 0.034 0.000 0.196 22 E C 0.545 176.962 176.600 -0.306 0.000 1.008 22 E CA 0.791 57.037 56.400 -0.258 0.000 0.852 22 E CB -0.193 29.457 29.700 -0.083 0.000 0.783 22 E HN 0.594 nan 8.360 nan 0.000 0.505 23 N N -0.113 118.393 118.700 -0.325 0.000 2.351 23 N HA 0.200 4.961 4.740 0.034 0.000 0.254 23 N C 1.039 176.343 175.510 -0.343 0.000 1.241 23 N CA -0.081 52.803 53.050 -0.277 0.000 0.883 23 N CB 0.692 39.063 38.487 -0.192 0.000 1.202 23 N HN -0.017 nan 8.380 nan 0.000 0.512 24 I N 0.680 120.963 120.570 -0.479 0.000 2.614 24 I HA -0.152 4.039 4.170 0.034 0.000 0.258 24 I C 1.671 177.586 176.117 -0.336 0.000 1.189 24 I CA 1.045 62.035 61.300 -0.516 0.000 1.462 24 I CB 0.163 37.819 38.000 -0.574 0.000 1.092 24 I HN 0.175 nan 8.210 nan 0.000 0.442 25 R N 0.426 120.764 120.500 -0.269 0.000 2.285 25 R HA -0.140 4.221 4.340 0.034 0.000 0.213 25 R C 1.649 177.847 176.300 -0.171 0.000 1.068 25 R CA 0.932 56.917 56.100 -0.190 0.000 1.004 25 R CB -0.178 30.022 30.300 -0.167 0.000 0.873 25 R HN 0.515 nan 8.270 nan 0.000 0.467 26 E N 0.204 120.293 120.200 -0.185 0.000 2.358 26 E HA -0.032 4.338 4.350 0.034 0.000 0.195 26 E C 0.204 176.715 176.600 -0.148 0.000 1.010 26 E CA 0.313 56.627 56.400 -0.143 0.000 0.856 26 E CB 0.252 29.875 29.700 -0.127 0.000 0.795 26 E HN 0.102 nan 8.360 nan 0.000 0.504 27 R N 1.687 122.050 120.500 -0.230 0.000 2.490 27 R HA 0.232 4.593 4.340 0.034 0.000 0.280 27 R C 0.159 176.352 176.300 -0.178 0.000 1.077 27 R CA -0.062 55.853 56.100 -0.309 0.000 1.065 27 R CB 0.513 30.368 30.300 -0.742 0.000 1.003 27 R HN 0.077 nan 8.270 nan 0.000 0.470 28 R N 1.233 121.682 120.500 -0.085 0.000 2.390 28 R HA 0.067 4.427 4.340 0.034 0.000 0.291 28 R C 1.495 177.851 176.300 0.094 0.000 1.070 28 R CA -0.265 55.843 56.100 0.013 0.000 1.014 28 R CB 0.637 30.950 30.300 0.023 0.000 1.007 28 R HN 0.491 nan 8.270 nan 0.000 0.466 29 V N 1.129 121.114 119.914 0.117 0.000 3.041 29 V HA 0.099 4.239 4.120 0.034 0.000 0.260 29 V C 0.836 177.029 176.094 0.165 0.000 1.105 29 V CA 0.861 63.285 62.300 0.206 0.000 1.125 29 V CB -0.279 31.698 31.823 0.256 0.000 0.730 29 V HN 0.491 nan 8.190 nan 0.000 0.479 30 L N 1.983 123.259 121.223 0.087 0.000 2.272 30 L HA 0.524 4.884 4.340 0.034 0.000 0.289 30 L C -2.283 174.596 176.870 0.014 0.000 1.032 30 L CA -1.862 53.005 54.840 0.045 0.000 0.810 30 L CB 1.766 43.832 42.059 0.012 0.000 1.205 30 L HN 0.136 nan 8.230 nan 0.000 0.422 31 P HA -0.032 nan 4.420 nan 0.000 0.265 31 P C 0.292 177.553 177.300 -0.064 0.000 1.193 31 P CA -0.131 62.931 63.100 -0.063 0.000 0.765 31 P CB 0.540 32.174 31.700 -0.109 0.000 0.823 32 E N 2.851 123.006 120.200 -0.075 0.000 2.170 32 E HA -0.038 4.332 4.350 0.034 0.000 0.191 32 E C 0.666 177.207 176.600 -0.098 0.000 0.981 32 E CA 0.707 57.066 56.400 -0.068 0.000 0.830 32 E CB -0.955 28.716 29.700 -0.049 0.000 0.775 32 E HN 0.310 nan 8.360 nan 0.000 0.470 33 V N 0.541 120.342 119.914 -0.189 0.000 2.924 33 V HA 0.329 4.470 4.120 0.034 0.000 0.305 33 V C -0.091 175.916 176.094 -0.146 0.000 1.073 33 V CA -0.981 61.174 62.300 -0.243 0.000 1.098 33 V CB 0.412 31.840 31.823 -0.659 0.000 1.000 33 V HN -0.081 nan 8.190 nan 0.000 0.484 34 K N 3.030 123.410 120.400 -0.033 0.000 2.106 34 K HA 0.615 4.955 4.320 0.034 0.000 0.246 34 K C -2.680 173.988 176.600 0.113 0.000 0.987 34 K CA -1.866 54.438 56.287 0.028 0.000 0.904 34 K CB 0.132 32.654 32.500 0.038 0.000 1.071 34 K HN 0.527 nan 8.250 nan 0.000 0.453 35 P HA 0.023 nan 4.420 nan 0.000 0.264 35 P C 0.432 177.804 177.300 0.120 0.000 1.183 35 P CA 0.845 64.017 63.100 0.121 0.000 0.763 35 P CB 0.459 32.200 31.700 0.069 0.000 0.807 36 G N 2.153 111.021 108.800 0.113 0.000 2.175 36 G HA2 -0.341 3.640 3.960 0.034 0.000 0.244 36 G HA3 -0.341 3.640 3.960 0.034 0.000 0.244 36 G C 0.730 175.654 174.900 0.040 0.000 0.982 36 G CA 0.369 45.499 45.100 0.050 0.000 0.641 36 G HN 0.647 nan 8.290 nan 0.000 0.527 37 Y N -0.169 120.133 120.300 0.003 0.000 2.439 37 Y HA 0.453 5.023 4.550 0.034 0.000 0.292 37 Y C 2.320 178.222 175.900 0.004 0.000 1.130 37 Y CA 1.273 59.376 58.100 0.004 0.000 1.254 37 Y CB -0.285 38.178 38.460 0.005 0.000 1.000 37 Y HN 0.318 nan 8.280 nan 0.000 0.554 38 L N 0.706 121.372 121.223 -0.928 0.000 2.127 38 L HA -0.017 4.344 4.340 0.034 0.000 0.203 38 L C 2.690 179.345 176.870 -0.358 0.000 1.080 38 L CA 1.249 55.544 54.840 -0.909 0.000 0.768 38 L CB -0.426 41.123 42.059 -0.850 0.000 0.924 38 L HN 0.233 nan 8.230 nan 0.000 0.444 39 K N 0.202 120.462 120.400 -0.234 0.000 2.059 39 K HA -0.183 4.157 4.320 0.034 0.000 0.212 39 K C -0.763 175.781 176.600 -0.093 0.000 1.050 39 K CA 2.030 58.240 56.287 -0.128 0.000 0.927 39 K CB -0.987 31.461 32.500 -0.085 0.000 0.714 39 K HN 0.296 nan 8.250 nan 0.000 0.447 40 P HA -0.080 nan 4.420 nan 0.000 0.230 40 P C 0.840 178.117 177.300 -0.038 0.000 1.158 40 P CA 0.931 64.006 63.100 -0.042 0.000 0.769 40 P CB 0.075 31.763 31.700 -0.020 0.000 0.807 41 L N -1.101 120.085 121.223 -0.061 0.000 2.446 41 L HA 0.170 4.530 4.340 0.034 0.000 0.219 41 L C 1.350 178.198 176.870 -0.037 0.000 1.116 41 L CA 0.208 55.025 54.840 -0.037 0.000 0.844 41 L CB -0.200 41.837 42.059 -0.037 0.000 0.970 41 L HN 0.002 nan 8.230 nan 0.000 0.457 42 I N -4.527 116.012 120.570 -0.051 0.000 2.934 42 I HA 0.578 4.768 4.170 0.034 0.000 0.306 42 I C -2.559 173.536 176.117 -0.035 0.000 1.110 42 I CA -2.480 58.795 61.300 -0.040 0.000 1.019 42 I CB 1.234 39.207 38.000 -0.045 0.000 1.227 42 I HN -0.278 nan 8.210 nan 0.000 0.434 43 P HA 0.099 nan 4.420 nan 0.000 0.269 43 P C -0.535 176.750 177.300 -0.024 0.000 1.217 43 P CA 0.044 63.130 63.100 -0.023 0.000 0.783 43 P CB 0.377 32.066 31.700 -0.020 0.000 0.898 44 D N -0.739 119.648 120.400 -0.021 0.000 2.340 44 D HA 0.244 4.904 4.640 0.034 0.000 0.220 44 D C 0.146 176.436 176.300 -0.017 0.000 1.039 44 D CA 0.051 54.039 54.000 -0.021 0.000 0.866 44 D CB -0.068 40.721 40.800 -0.019 0.000 0.913 44 D HN 0.362 nan 8.370 nan 0.000 0.523 45 A N -0.212 122.598 122.820 -0.016 0.000 2.556 45 A HA 0.748 5.088 4.320 0.034 0.000 0.294 45 A C -0.468 177.108 177.584 -0.012 0.000 1.091 45 A CA -0.605 51.425 52.037 -0.013 0.000 0.704 45 A CB 1.277 20.271 19.000 -0.011 0.000 1.300 45 A HN 0.285 nan 8.150 nan 0.000 0.406 46 A N 1.966 124.781 122.820 -0.009 0.000 2.520 46 A HA 0.543 4.883 4.320 0.034 0.000 0.235 46 A C -1.793 175.787 177.584 -0.008 0.000 1.065 46 A CA -0.446 51.587 52.037 -0.007 0.000 0.764 46 A CB -0.757 18.241 19.000 -0.004 0.000 1.002 46 A HN 0.651 nan 8.150 nan 0.000 0.502 47 P HA 0.193 nan 4.420 nan 0.000 0.275 47 P C 0.203 177.499 177.300 -0.006 0.000 1.227 47 P CA -0.303 62.792 63.100 -0.009 0.000 0.781 47 P CB 0.964 32.658 31.700 -0.011 0.000 0.906 48 E N 1.065 121.261 120.200 -0.007 0.000 2.072 48 E HA -0.047 4.323 4.350 0.034 0.000 0.191 48 E C 0.430 177.027 176.600 -0.004 0.000 0.985 48 E CA 1.347 57.743 56.400 -0.005 0.000 0.801 48 E CB 0.124 29.820 29.700 -0.006 0.000 0.750 48 E HN 0.425 nan 8.360 nan 0.000 0.452 49 K N 1.179 121.576 120.400 -0.006 0.000 2.156 49 K HA 0.343 4.683 4.320 0.034 0.000 0.250 49 K C -2.311 174.286 176.600 -0.006 0.000 0.955 49 K CA -2.210 54.074 56.287 -0.005 0.000 0.855 49 K CB 0.942 33.437 32.500 -0.008 0.000 1.101 49 K HN -0.056 nan 8.250 nan 0.000 0.434 50 P HA 0.112 nan 4.420 nan 0.000 0.268 50 P C -0.445 176.846 177.300 -0.013 0.000 1.205 50 P CA 0.042 63.141 63.100 -0.000 0.000 0.771 50 P CB 0.804 32.510 31.700 0.010 0.000 0.858 51 E N 1.477 121.664 120.200 -0.020 0.000 2.322 51 E HA 0.228 4.599 4.350 0.034 0.000 0.257 51 E C -0.074 176.488 176.600 -0.064 0.000 1.155 51 E CA -0.791 55.582 56.400 -0.044 0.000 0.936 51 E CB 0.803 30.476 29.700 -0.046 0.000 1.130 51 E HN 0.352 nan 8.360 nan 0.000 0.465 52 K N 1.656 121.987 120.400 -0.115 0.000 2.174 52 K HA 0.085 4.425 4.320 0.034 0.000 0.275 52 K C 1.146 177.595 176.600 -0.252 0.000 1.015 52 K CA -0.517 55.654 56.287 -0.193 0.000 0.933 52 K CB 0.899 33.235 32.500 -0.274 0.000 1.025 52 K HN 0.675 nan 8.250 nan 0.000 0.463 53 W N 2.983 124.078 121.300 -0.341 0.000 2.350 53 W HA -0.252 4.429 4.660 0.035 0.000 0.289 53 W C 0.684 176.916 176.519 -0.477 0.000 1.215 53 W CA 0.922 57.849 57.345 -0.696 0.000 1.236 53 W CB -0.534 28.230 29.460 -1.161 0.000 1.130 53 W HN 0.606 nan 8.180 nan 0.000 0.541 54 Q N 1.185 120.365 119.800 -1.034 0.000 2.135 54 Q HA -0.174 4.186 4.340 0.034 0.000 0.204 54 Q C 1.802 177.601 176.000 -0.336 0.000 0.981 54 Q CA 2.416 57.720 55.803 -0.832 0.000 0.856 54 Q CB -0.514 27.668 28.738 -0.927 0.000 0.902 54 Q HN 0.225 nan 8.270 nan 0.000 0.425 55 D N -0.704 119.529 120.400 -0.278 0.000 2.183 55 D HA -0.083 4.578 4.640 0.034 0.000 0.203 55 D C 1.841 178.089 176.300 -0.088 0.000 0.969 55 D CA 0.747 54.655 54.000 -0.152 0.000 0.842 55 D CB 0.051 40.771 40.800 -0.133 0.000 0.957 55 D HN 0.085 nan 8.370 nan 0.000 0.484 56 V N 1.297 121.159 119.914 -0.087 0.000 2.295 56 V HA -0.240 3.900 4.120 0.034 0.000 0.246 56 V C 2.544 178.661 176.094 0.039 0.000 1.049 56 V CA 1.158 63.451 62.300 -0.012 0.000 1.024 56 V CB -0.332 31.491 31.823 -0.001 0.000 0.648 56 V HN 0.184 nan 8.190 nan 0.000 0.447 57 M N -0.438 119.216 119.600 0.089 0.000 2.080 57 M HA -0.228 4.272 4.480 0.034 0.000 0.260 57 M C 2.300 178.614 176.300 0.023 0.000 1.068 57 M CA 1.760 57.134 55.300 0.124 0.000 1.109 57 M CB -1.251 31.520 32.600 0.286 0.000 1.342 57 M HN 0.442 nan 8.290 nan 0.000 0.405 58 Q N -0.251 119.554 119.800 0.008 0.000 2.135 58 Q HA -0.206 4.154 4.340 0.034 0.000 0.204 58 Q C 1.364 177.372 176.000 0.013 0.000 0.981 58 Q CA 1.401 57.209 55.803 0.009 0.000 0.856 58 Q CB -0.203 28.524 28.738 -0.019 0.000 0.902 58 Q HN 0.487 nan 8.270 nan 0.000 0.425 59 D N -0.046 120.355 120.400 0.001 0.000 2.348 59 D HA -0.071 4.590 4.640 0.034 0.000 0.216 59 D C 1.606 177.912 176.300 0.010 0.000 0.970 59 D CA 0.405 54.411 54.000 0.009 0.000 0.889 59 D CB 0.104 40.906 40.800 0.004 0.000 0.912 59 D HN 0.173 nan 8.370 nan 0.000 0.524 60 I N 0.655 121.204 120.570 -0.035 0.000 2.142 60 I HA -0.193 3.997 4.170 0.034 0.000 0.240 60 I C 2.278 178.415 176.117 0.033 0.000 1.078 60 I CA 1.232 62.480 61.300 -0.087 0.000 1.343 60 I CB -0.937 36.829 38.000 -0.390 0.000 1.046 60 I HN -0.050 nan 8.210 nan 0.000 0.405 61 E N 0.634 120.890 120.200 0.094 0.000 2.107 61 E HA -0.149 4.222 4.350 0.034 0.000 0.191 61 E C 2.371 179.042 176.600 0.118 0.000 0.982 61 E CA 0.860 57.360 56.400 0.166 0.000 0.809 61 E CB -0.170 29.653 29.700 0.206 0.000 0.756 61 E HN 0.253 nan 8.360 nan 0.000 0.459 62 R N -0.594 119.960 120.500 0.090 0.000 2.075 62 R HA -0.046 4.314 4.340 0.034 0.000 0.232 62 R C 1.616 177.985 176.300 0.115 0.000 1.126 62 R CA 1.552 57.703 56.100 0.085 0.000 0.963 62 R CB 0.119 30.455 30.300 0.059 0.000 0.858 62 R HN 0.121 nan 8.270 nan 0.000 0.435 63 V N -0.003 119.978 119.914 0.111 0.000 2.908 63 V HA -0.016 4.125 4.120 0.034 0.000 0.240 63 V C 2.011 178.229 176.094 0.207 0.000 1.117 63 V CA 0.382 62.770 62.300 0.146 0.000 1.133 63 V CB 0.254 32.111 31.823 0.056 0.000 0.857 63 V HN 0.186 nan 8.190 nan 0.000 0.478 64 I N -0.287 120.362 120.570 0.132 0.000 2.364 64 I HA -0.019 4.172 4.170 0.034 0.000 0.241 64 I C 2.457 178.643 176.117 0.115 0.000 1.082 64 I CA 1.387 62.760 61.300 0.121 0.000 1.401 64 I CB -0.905 37.128 38.000 0.054 0.000 1.126 64 I HN 0.226 nan 8.210 nan 0.000 0.429 65 M N 0.602 120.267 119.600 0.109 0.000 2.202 65 M HA -0.109 4.391 4.480 0.034 0.000 0.262 65 M C -0.202 176.147 176.300 0.082 0.000 1.063 65 M CA 1.695 57.067 55.300 0.119 0.000 1.097 65 M CB -2.522 30.201 32.600 0.205 0.000 1.382 65 M HN 0.065 nan 8.290 nan 0.000 0.413 66 P HA -0.099 nan 4.420 nan 0.000 0.217 66 P C 1.215 178.380 177.300 -0.226 0.000 1.148 66 P CA 1.601 64.649 63.100 -0.086 0.000 0.828 66 P CB -0.237 31.375 31.700 -0.146 0.000 0.783 67 G N -1.623 107.069 108.800 -0.180 0.000 3.233 67 G HA2 0.171 4.152 3.960 0.034 0.000 0.234 67 G HA3 0.171 4.152 3.960 0.034 0.000 0.234 67 G C 0.096 174.932 174.900 -0.107 0.000 1.137 67 G CA 0.012 45.016 45.100 -0.159 0.000 0.763 67 G HN 0.113 nan 8.290 nan 0.000 0.549 68 V N 1.286 121.091 119.914 -0.182 0.000 2.607 68 V HA 0.288 4.429 4.120 0.034 0.000 0.289 68 V C 0.471 176.182 176.094 -0.638 0.000 1.053 68 V CA -0.136 61.962 62.300 -0.336 0.000 0.996 68 V CB 1.580 33.214 31.823 -0.315 0.000 0.995 68 V HN 0.117 nan 8.190 nan 0.000 0.476 69 T N 4.724 118.864 114.554 -0.690 0.000 2.749 69 T HA 0.234 4.604 4.350 0.034 0.000 0.295 69 T C 0.125 174.050 174.700 -1.291 0.000 0.936 69 T CA -0.173 61.281 62.100 -1.077 0.000 1.060 69 T CB -0.253 67.750 68.868 -1.441 0.000 0.904 69 T HN 0.585 nan 8.240 nan 0.000 0.500 70 H N 3.700 122.295 119.070 -0.791 0.000 2.923 70 H HA 0.052 4.628 4.556 0.034 0.000 0.251 70 H C 0.348 175.283 175.328 -0.655 0.000 1.741 70 H CA -0.412 55.361 56.048 -0.458 0.000 1.387 70 H CB -0.064 29.614 29.762 -0.140 0.000 1.740 70 H HN 0.832 nan 8.280 nan 0.000 0.544 71 W N 0.208 121.209 121.300 -0.498 0.000 2.341 71 W HA -0.142 4.539 4.660 0.034 0.000 0.283 71 W C 1.511 177.832 176.519 -0.331 0.000 1.215 71 W CA 0.514 57.514 57.345 -0.574 0.000 1.211 71 W CB -0.025 29.084 29.460 -0.585 0.000 1.131 71 W HN 0.574 nan 8.180 nan 0.000 0.552 72 H N -0.977 118.273 119.070 0.300 0.000 2.529 72 H HA 0.183 4.760 4.556 0.034 0.000 0.277 72 H C 0.774 176.266 175.328 0.274 0.000 1.004 72 H CA 0.373 56.612 56.048 0.319 0.000 1.167 72 H CB -0.183 29.802 29.762 0.371 0.000 1.445 72 H HN -0.119 nan 8.280 nan 0.000 0.554 73 S N 3.238 119.078 115.700 0.232 0.000 2.531 73 S HA 0.059 4.549 4.470 0.034 0.000 0.279 73 S C -1.252 173.446 174.600 0.164 0.000 1.305 73 S CA -1.243 57.045 58.200 0.147 0.000 1.058 73 S CB 1.129 64.387 63.200 0.096 0.000 0.899 73 S HN 0.094 nan 8.310 nan 0.000 0.493 74 P HA -0.011 nan 4.420 nan 0.000 0.231 74 P C 0.216 177.496 177.300 -0.034 0.000 1.158 74 P CA 0.874 64.023 63.100 0.082 0.000 0.763 74 P CB 0.022 31.782 31.700 0.099 0.000 0.805 75 K N -1.763 118.630 120.400 -0.011 0.000 2.393 75 K HA 0.107 4.447 4.320 0.034 0.000 0.193 75 K C 0.187 176.712 176.600 -0.124 0.000 1.026 75 K CA -0.040 56.241 56.287 -0.010 0.000 1.064 75 K CB 0.002 32.556 32.500 0.090 0.000 0.833 75 K HN 0.081 nan 8.250 nan 0.000 0.521 76 F N 1.585 121.377 119.950 -0.262 0.000 2.361 76 F HA 0.215 4.762 4.527 0.034 0.000 0.364 76 F C -0.588 175.053 175.800 -0.265 0.000 1.117 76 F CA -0.860 57.029 58.000 -0.184 0.000 1.071 76 F CB 0.622 39.566 39.000 -0.094 0.000 1.188 76 F HN 0.020 nan 8.300 nan 0.000 0.464 77 H N 5.056 124.110 119.070 -0.027 0.000 2.680 77 H HA 0.572 5.148 4.556 0.034 0.000 0.260 77 H C 0.287 175.627 175.328 0.020 0.000 1.328 77 H CA -0.519 55.535 56.048 0.010 0.000 1.269 77 H CB 0.585 30.280 29.762 -0.112 0.000 1.446 77 H HN 0.723 nan 8.280 nan 0.000 0.527 78 A N 1.651 124.671 122.820 0.334 0.000 2.336 78 A HA 0.112 4.453 4.320 0.034 0.000 0.278 78 A C 0.531 178.113 177.584 -0.003 0.000 1.371 78 A CA -0.233 52.006 52.037 0.336 0.000 0.842 78 A CB 0.116 19.524 19.000 0.679 0.000 1.363 78 A HN 0.709 nan 8.150 nan 0.000 0.517 79 Y N -1.467 118.839 120.300 0.010 0.000 2.145 79 Y HA 0.013 4.583 4.550 0.034 0.000 0.286 79 Y C 0.263 175.802 175.900 -0.601 0.000 1.145 79 Y CA 2.067 59.980 58.100 -0.313 0.000 1.148 79 Y CB -0.083 38.196 38.460 -0.302 0.000 0.981 79 Y HN 0.407 nan 8.280 nan 0.000 0.507 80 F N -1.837 118.126 119.950 0.022 0.000 2.662 80 F HA 0.409 4.957 4.527 0.035 0.000 0.312 80 F C -2.390 173.417 175.800 0.013 0.000 1.113 80 F CA -3.271 54.643 58.000 -0.144 0.000 0.951 80 F CB 0.668 39.522 39.000 -0.244 0.000 1.344 80 F HN -0.366 nan 8.300 nan 0.000 0.462 81 P HA 0.093 nan 4.420 nan 0.000 0.266 81 P C -0.688 176.788 177.300 0.294 0.000 1.195 81 P CA 0.089 63.380 63.100 0.319 0.000 0.768 81 P CB 0.396 32.338 31.700 0.404 0.000 0.838 82 T N 1.986 116.700 114.554 0.266 0.000 2.743 82 T HA 0.462 4.833 4.350 0.034 0.000 0.292 82 T C 0.322 175.245 174.700 0.371 0.000 0.972 82 T CA -0.241 62.005 62.100 0.242 0.000 0.967 82 T CB 0.597 69.507 68.868 0.071 0.000 0.926 82 T HN 0.461 nan 8.240 nan 0.000 0.459 83 A N 4.251 127.259 122.820 0.313 0.000 2.477 83 A HA 0.496 4.837 4.320 0.034 0.000 0.246 83 A C 0.374 178.052 177.584 0.157 0.000 1.078 83 A CA -0.317 51.857 52.037 0.228 0.000 0.770 83 A CB -0.146 18.962 19.000 0.181 0.000 1.011 83 A HN 0.877 nan 8.150 nan 0.000 0.494 84 N N 0.051 118.755 118.700 0.007 0.000 2.287 84 N HA 0.582 5.343 4.740 0.034 0.000 0.289 84 N C -0.982 174.417 175.510 -0.185 0.000 1.066 84 N CA 0.212 53.175 53.050 -0.144 0.000 0.841 84 N CB 1.776 39.978 38.487 -0.476 0.000 1.599 84 N HN 0.868 nan 8.380 nan 0.000 0.476 85 S N 1.640 117.262 115.700 -0.130 0.000 2.570 85 S HA 0.327 4.818 4.470 0.034 0.000 0.270 85 S C -0.179 174.420 174.600 -0.003 0.000 1.149 85 S CA -0.605 57.541 58.200 -0.089 0.000 0.837 85 S CB 0.575 63.817 63.200 0.071 0.000 1.124 85 S HN 0.460 nan 8.310 nan 0.000 0.465 86 Y N 1.038 121.404 120.300 0.110 0.000 2.181 86 Y HA 0.124 4.693 4.550 0.033 0.000 0.288 86 Y C -0.899 175.060 175.900 0.098 0.000 1.146 86 Y CA 1.221 59.372 58.100 0.085 0.000 1.164 86 Y CB -2.279 36.218 38.460 0.062 0.000 0.982 86 Y HN 0.529 nan 8.280 nan 0.000 0.515 87 P HA -0.174 nan 4.420 nan 0.000 0.216 87 P C 1.430 178.892 177.300 0.271 0.000 1.150 87 P CA 2.303 65.569 63.100 0.275 0.000 0.837 87 P CB -0.101 31.762 31.700 0.272 0.000 0.786 88 A N -0.915 122.003 122.820 0.164 0.000 1.930 88 A HA -0.136 4.205 4.320 0.034 0.000 0.217 88 A C 2.184 179.769 177.584 0.001 0.000 1.175 88 A CA 1.129 53.194 52.037 0.045 0.000 0.627 88 A CB -1.513 17.489 19.000 0.004 0.000 0.815 88 A HN 0.099 nan 8.150 nan 0.000 0.443 89 I N -0.314 120.289 120.570 0.056 0.000 2.163 89 I HA -0.237 3.953 4.170 0.034 0.000 0.243 89 I C 2.311 178.453 176.117 0.042 0.000 1.085 89 I CA 1.320 62.647 61.300 0.046 0.000 1.347 89 I CB -0.274 37.799 38.000 0.122 0.000 1.044 89 I HN 0.165 nan 8.210 nan 0.000 0.408 90 V N 0.876 120.856 119.914 0.111 0.000 2.358 90 V HA -0.247 3.893 4.120 0.034 0.000 0.246 90 V C 2.702 178.825 176.094 0.048 0.000 1.047 90 V CA 1.775 64.157 62.300 0.137 0.000 1.035 90 V CB -1.051 30.909 31.823 0.228 0.000 0.658 90 V HN 0.480 nan 8.190 nan 0.000 0.452 91 A N 0.067 122.794 122.820 -0.155 0.000 1.883 91 A HA -0.293 4.047 4.320 0.034 0.000 0.217 91 A C 2.008 179.364 177.584 -0.380 0.000 1.186 91 A CA 2.230 53.819 52.037 -0.746 0.000 0.624 91 A CB -0.710 17.713 19.000 -0.961 0.000 0.822 91 A HN 0.514 nan 8.150 nan 0.000 0.444 92 D N -0.687 119.579 120.400 -0.224 0.000 2.218 92 D HA -0.099 4.562 4.640 0.034 0.000 0.204 92 D C 1.964 178.208 176.300 -0.094 0.000 0.976 92 D CA 1.084 54.989 54.000 -0.157 0.000 0.853 92 D CB -0.299 40.415 40.800 -0.143 0.000 0.939 92 D HN 0.533 nan 8.370 nan 0.000 0.481 93 M N -0.302 119.264 119.600 -0.057 0.000 2.080 93 M HA -0.171 4.329 4.480 0.034 0.000 0.260 93 M C 2.055 178.353 176.300 -0.002 0.000 1.068 93 M CA 0.994 56.292 55.300 -0.004 0.000 1.109 93 M CB -0.170 32.451 32.600 0.034 0.000 1.342 93 M HN 0.044 nan 8.290 nan 0.000 0.405 94 L N -0.282 120.925 121.223 -0.027 0.000 2.027 94 L HA -0.068 4.292 4.340 0.034 0.000 0.206 94 L C 2.394 179.251 176.870 -0.021 0.000 1.074 94 L CA 1.845 56.680 54.840 -0.009 0.000 0.745 94 L CB -0.782 41.268 42.059 -0.014 0.000 0.898 94 L HN 0.142 nan 8.230 nan 0.000 0.433 95 S N -0.073 115.573 115.700 -0.090 0.000 2.383 95 S HA -0.142 4.348 4.470 0.034 0.000 0.229 95 S C 1.919 176.527 174.600 0.014 0.000 1.030 95 S CA 1.115 59.294 58.200 -0.034 0.000 1.002 95 S CB -1.026 62.112 63.200 -0.103 0.000 0.829 95 S HN 0.703 nan 8.310 nan 0.000 0.467 96 G N 1.196 109.988 108.800 -0.013 0.000 2.442 96 G HA2 -0.085 3.895 3.960 0.034 0.000 0.219 96 G HA3 -0.085 3.895 3.960 0.034 0.000 0.219 96 G C 1.505 176.404 174.900 -0.001 0.000 1.141 96 G CA 0.910 46.007 45.100 -0.005 0.000 0.763 96 G HN 0.593 nan 8.290 nan 0.000 0.554 97 A N 0.652 123.472 122.820 0.000 0.000 1.968 97 A HA 0.187 4.528 4.320 0.034 0.000 0.217 97 A C 2.292 179.885 177.584 0.015 0.000 1.169 97 A CA 1.472 53.506 52.037 -0.006 0.000 0.638 97 A CB -0.254 18.745 19.000 -0.002 0.000 0.812 97 A HN 0.792 nan 8.150 nan 0.000 0.446 98 I N -5.266 115.334 120.570 0.050 0.000 4.456 98 I HA 0.542 4.733 4.170 0.034 0.000 0.329 98 I C 0.916 177.074 176.117 0.069 0.000 1.313 98 I CA 0.067 61.407 61.300 0.067 0.000 1.205 98 I CB 0.217 38.284 38.000 0.112 0.000 1.179 98 I HN 0.111 nan 8.210 nan 0.000 0.419 99 A N 1.691 124.566 122.820 0.092 0.000 2.257 99 A HA 0.677 5.018 4.320 0.034 0.000 0.289 99 A C 0.040 177.648 177.584 0.040 0.000 1.095 99 A CA 0.005 52.091 52.037 0.082 0.000 0.836 99 A CB 0.579 19.664 19.000 0.142 0.000 1.111 99 A HN 0.669 nan 8.150 nan 0.000 0.497 100 C N -0.528 118.790 119.300 0.031 0.000 2.971 100 C HA 0.675 5.155 4.460 0.034 0.000 0.310 100 C C 1.539 176.569 174.990 0.067 0.000 1.285 100 C CA -0.355 58.690 59.018 0.044 0.000 1.593 100 C CB 0.033 27.796 27.740 0.038 0.000 2.076 100 C HN 1.001 nan 8.230 nan 0.000 0.472 101 I N 0.564 121.183 120.570 0.081 0.000 2.315 101 I HA 0.204 4.394 4.170 0.034 0.000 0.251 101 I C 1.718 177.913 176.117 0.131 0.000 1.125 101 I CA 1.826 63.184 61.300 0.097 0.000 1.392 101 I CB -1.034 37.023 38.000 0.094 0.000 1.065 101 I HN 1.430 nan 8.210 nan 0.000 0.424 102 G N 0.393 109.287 108.800 0.156 0.000 2.131 102 G HA2 -0.304 3.677 3.960 0.034 0.000 0.201 102 G HA3 -0.304 3.677 3.960 0.034 0.000 0.201 102 G C 0.492 175.533 174.900 0.236 0.000 1.000 102 G CA 0.175 45.394 45.100 0.198 0.000 0.680 102 G HN 0.539 nan 8.290 nan 0.000 0.514 103 F N 1.478 121.473 119.950 0.075 0.000 2.051 103 F HA 0.111 4.658 4.527 0.034 0.000 0.296 103 F C 1.636 177.487 175.800 0.085 0.000 1.122 103 F CA 1.858 59.895 58.000 0.062 0.000 1.201 103 F CB 0.125 39.148 39.000 0.037 0.000 0.978 103 F HN 0.149 nan 8.300 nan 0.000 0.472 104 T N 2.830 117.353 114.554 -0.051 0.000 2.752 104 T HA -0.076 4.294 4.350 0.034 0.000 0.295 104 T C -0.509 174.228 174.700 0.062 0.000 0.923 104 T CA -0.456 61.584 62.100 -0.099 0.000 1.112 104 T CB -0.156 68.688 68.868 -0.040 0.000 0.884 104 T HN 0.385 nan 8.240 nan 0.000 0.525 105 W N 5.957 127.175 121.300 -0.137 0.000 2.607 105 W HA 0.101 4.782 4.660 0.035 0.000 0.336 105 W C -0.836 175.637 176.519 -0.077 0.000 1.439 105 W CA -1.082 56.208 57.345 -0.092 0.000 1.346 105 W CB -0.015 29.391 29.460 -0.090 0.000 1.425 105 W HN 0.531 nan 8.180 nan 0.000 0.565 106 I N 7.239 127.543 120.570 -0.442 0.000 2.818 106 I HA -0.121 4.069 4.170 0.034 0.000 0.285 106 I C 1.094 176.352 176.117 -1.432 0.000 1.160 106 I CA 0.845 61.676 61.300 -0.781 0.000 1.370 106 I CB 0.242 37.938 38.000 -0.506 0.000 1.440 106 I HN 0.497 nan 8.210 nan 0.000 0.555 107 A N 4.984 127.255 122.820 -0.915 0.000 3.258 107 A HA 0.400 4.740 4.320 0.034 0.000 0.275 107 A C 0.509 177.829 177.584 -0.439 0.000 1.452 107 A CA -0.179 51.434 52.037 -0.708 0.000 1.120 107 A CB -0.095 18.632 19.000 -0.456 0.000 1.107 107 A HN 0.539 nan 8.150 nan 0.000 0.651 108 S N 0.472 115.899 115.700 -0.455 0.000 2.498 108 S HA 0.549 5.039 4.470 0.034 0.000 0.317 108 S C -1.781 172.645 174.600 -0.291 0.000 1.090 108 S CA -1.406 56.593 58.200 -0.335 0.000 1.089 108 S CB 1.162 64.151 63.200 -0.352 0.000 0.997 108 S HN 0.222 nan 8.310 nan 0.000 0.470 109 P HA -0.069 nan 4.420 nan 0.000 0.214 109 P C 1.432 178.613 177.300 -0.199 0.000 1.163 109 P CA 1.637 64.632 63.100 -0.175 0.000 0.889 109 P CB 0.054 31.676 31.700 -0.130 0.000 0.790 110 A N -1.095 121.585 122.820 -0.232 0.000 1.877 110 A HA -0.233 4.108 4.320 0.034 0.000 0.216 110 A C 2.476 179.844 177.584 -0.360 0.000 1.186 110 A CA 1.879 53.770 52.037 -0.243 0.000 0.620 110 A CB -1.737 17.142 19.000 -0.201 0.000 0.822 110 A HN 0.224 nan 8.150 nan 0.000 0.443 111 C N -1.214 117.709 119.300 -0.628 0.000 2.413 111 C HA -0.096 4.384 4.460 0.034 0.000 0.277 111 C C 3.121 177.956 174.990 -0.258 0.000 1.228 111 C CA 1.701 60.288 59.018 -0.720 0.000 1.731 111 C CB -1.445 25.883 27.740 -0.685 0.000 2.042 111 C HN 0.661 nan 8.230 nan 0.000 0.468 112 T N 0.265 114.690 114.554 -0.215 0.000 2.701 112 T HA -0.148 4.222 4.350 0.034 0.000 0.263 112 T C 1.657 176.307 174.700 -0.084 0.000 1.040 112 T CA 1.436 63.473 62.100 -0.105 0.000 1.147 112 T CB -0.295 68.514 68.868 -0.098 0.000 0.865 112 T HN 0.636 nan 8.240 nan 0.000 0.426 113 E N 0.438 120.571 120.200 -0.112 0.000 2.106 113 E HA -0.041 4.329 4.350 0.034 0.000 0.192 113 E C 2.107 178.629 176.600 -0.130 0.000 0.984 113 E CA 0.535 56.874 56.400 -0.100 0.000 0.806 113 E CB -0.178 29.461 29.700 -0.102 0.000 0.750 113 E HN 0.173 nan 8.360 nan 0.000 0.458 114 L N 1.544 122.676 121.223 -0.151 0.000 2.083 114 L HA -0.185 4.175 4.340 0.034 0.000 0.209 114 L C 2.226 178.994 176.870 -0.169 0.000 1.083 114 L CA 1.808 56.513 54.840 -0.225 0.000 0.752 114 L CB -0.256 41.692 42.059 -0.185 0.000 0.899 114 L HN 0.053 nan 8.230 nan 0.000 0.433 115 E N -1.142 119.016 120.200 -0.069 0.000 2.058 115 E HA -0.206 4.164 4.350 0.034 0.000 0.194 115 E C 2.081 178.647 176.600 -0.056 0.000 0.997 115 E CA 1.828 58.200 56.400 -0.047 0.000 0.801 115 E CB -0.061 29.632 29.700 -0.012 0.000 0.746 115 E HN 0.360 nan 8.360 nan 0.000 0.450 116 V N 0.267 120.154 119.914 -0.045 0.000 2.261 116 V HA -0.263 3.877 4.120 0.034 0.000 0.246 116 V C 2.391 178.482 176.094 -0.005 0.000 1.047 116 V CA 1.661 63.956 62.300 -0.007 0.000 1.015 116 V CB -0.415 31.412 31.823 0.007 0.000 0.642 116 V HN 0.236 nan 8.190 nan 0.000 0.446 117 V N -0.807 119.055 119.914 -0.087 0.000 2.407 117 V HA -0.269 3.871 4.120 0.034 0.000 0.248 117 V C 2.483 178.446 176.094 -0.218 0.000 1.055 117 V CA 1.716 63.932 62.300 -0.141 0.000 1.049 117 V CB -0.661 30.995 31.823 -0.277 0.000 0.662 117 V HN 0.399 nan 8.190 nan 0.000 0.455 118 M N -1.177 118.271 119.600 -0.253 0.000 2.175 118 M HA -0.061 4.439 4.480 0.034 0.000 0.264 118 M C 2.132 178.523 176.300 0.151 0.000 1.063 118 M CA 1.576 56.795 55.300 -0.135 0.000 1.119 118 M CB -0.917 31.617 32.600 -0.109 0.000 1.377 118 M HN 0.281 nan 8.290 nan 0.000 0.415 119 M N -0.158 119.516 119.600 0.123 0.000 2.296 119 M HA -0.137 4.363 4.480 0.034 0.000 0.265 119 M C 1.340 177.970 176.300 0.550 0.000 1.064 119 M CA 1.257 56.703 55.300 0.244 0.000 1.109 119 M CB -1.242 31.341 32.600 -0.027 0.000 1.396 119 M HN 0.154 nan 8.290 nan 0.000 0.430 120 D N -0.930 119.706 120.400 0.394 0.000 2.123 120 D HA -0.140 4.520 4.640 0.034 0.000 0.200 120 D C 1.829 178.413 176.300 0.473 0.000 0.976 120 D CA 0.865 55.112 54.000 0.412 0.000 0.831 120 D CB -0.202 40.786 40.800 0.314 0.000 0.974 120 D HN 0.293 nan 8.370 nan 0.000 0.469 121 W N 0.985 122.414 121.300 0.215 0.000 2.317 121 W HA -0.125 4.547 4.660 0.021 0.000 0.318 121 W C 2.264 178.912 176.519 0.215 0.000 1.227 121 W CA 0.356 57.816 57.345 0.191 0.000 1.269 121 W CB -1.231 28.346 29.460 0.196 0.000 1.155 121 W HN 0.032 nan 8.180 nan 0.000 0.484 122 L N 0.434 121.994 121.223 0.562 0.000 2.093 122 L HA 0.069 4.430 4.340 0.034 0.000 0.208 122 L C 2.383 179.489 176.870 0.394 0.000 1.085 122 L CA 2.395 57.550 54.840 0.525 0.000 0.755 122 L CB -1.451 41.021 42.059 0.689 0.000 0.904 122 L HN 0.010 nan 8.230 nan 0.000 0.435 123 G N -1.020 108.029 108.800 0.414 0.000 2.408 123 G HA2 -0.237 3.743 3.960 0.034 0.000 0.217 123 G HA3 -0.237 3.743 3.960 0.034 0.000 0.217 123 G C 1.704 176.565 174.900 -0.066 0.000 1.150 123 G CA 0.653 45.716 45.100 -0.061 0.000 0.776 123 G HN 0.373 nan 8.290 nan 0.000 0.542 124 K N -0.372 120.074 120.400 0.077 0.000 2.057 124 K HA 0.093 4.434 4.320 0.034 0.000 0.206 124 K C 2.592 179.185 176.600 -0.011 0.000 1.050 124 K CA 1.027 57.331 56.287 0.028 0.000 0.935 124 K CB -0.225 32.313 32.500 0.064 0.000 0.715 124 K HN 0.248 nan 8.250 nan 0.000 0.439 125 M N 0.573 120.191 119.600 0.029 0.000 2.202 125 M HA -0.173 4.327 4.480 0.034 0.000 0.262 125 M C 1.700 177.968 176.300 -0.052 0.000 1.063 125 M CA 1.506 56.808 55.300 0.003 0.000 1.097 125 M CB -0.148 32.489 32.600 0.062 0.000 1.382 125 M HN 0.100 nan 8.290 nan 0.000 0.413 126 L N -0.513 120.651 121.223 -0.099 0.000 2.591 126 L HA 0.028 4.388 4.340 0.034 0.000 0.228 126 L C 0.300 177.038 176.870 -0.220 0.000 1.133 126 L CA 0.056 54.787 54.840 -0.181 0.000 0.880 126 L CB -0.290 41.582 42.059 -0.311 0.000 1.033 126 L HN 0.278 nan 8.230 nan 0.000 0.450 127 E N 1.008 121.105 120.200 -0.172 0.000 2.269 127 E HA -0.224 4.147 4.350 0.034 0.000 0.223 127 E C -0.197 176.266 176.600 -0.227 0.000 1.244 127 E CA 0.092 56.394 56.400 -0.163 0.000 0.713 127 E CB -1.426 28.192 29.700 -0.138 0.000 1.178 127 E HN 0.454 nan 8.360 nan 0.000 0.370 128 L N 0.546 121.589 121.223 -0.300 0.000 2.456 128 L HA 0.163 4.523 4.340 0.034 0.000 0.272 128 L C -1.574 175.227 176.870 -0.114 0.000 1.189 128 L CA -1.648 52.978 54.840 -0.357 0.000 0.846 128 L CB -0.189 41.520 42.059 -0.584 0.000 1.111 128 L HN -0.112 nan 8.230 nan 0.000 0.475 129 P HA -0.093 nan 4.420 nan 0.000 0.263 129 P C 0.304 177.671 177.300 0.113 0.000 1.175 129 P CA 0.207 63.358 63.100 0.084 0.000 0.761 129 P CB 0.678 32.475 31.700 0.162 0.000 0.794 130 A N 3.705 126.549 122.820 0.039 0.000 2.009 130 A HA -0.292 4.049 4.320 0.034 0.000 0.222 130 A C 2.063 179.668 177.584 0.035 0.000 1.175 130 A CA 1.979 54.039 52.037 0.038 0.000 0.651 130 A CB -1.086 17.923 19.000 0.014 0.000 0.815 130 A HN 0.680 nan 8.150 nan 0.000 0.459 131 E N -1.581 118.596 120.200 -0.038 0.000 2.265 131 E HA -0.144 4.226 4.350 0.034 0.000 0.196 131 E C 1.040 177.532 176.600 -0.179 0.000 0.996 131 E CA 0.824 57.133 56.400 -0.152 0.000 0.832 131 E CB -0.130 29.397 29.700 -0.288 0.000 0.756 131 E HN 0.732 nan 8.360 nan 0.000 0.491 132 F N -0.023 119.963 119.950 0.060 0.000 2.743 132 F HA 0.079 4.625 4.527 0.033 0.000 0.297 132 F C 0.294 176.241 175.800 0.246 0.000 1.131 132 F CA -0.036 58.056 58.000 0.153 0.000 1.426 132 F CB 0.311 39.356 39.000 0.076 0.000 1.116 132 F HN -0.063 nan 8.300 nan 0.000 0.583 133 L N -0.208 121.197 121.223 0.304 0.000 2.275 133 L HA 0.391 4.751 4.340 0.034 0.000 0.288 133 L C 1.341 178.340 176.870 0.216 0.000 1.046 133 L CA -0.678 54.330 54.840 0.281 0.000 0.805 133 L CB 0.698 42.872 42.059 0.191 0.000 1.193 133 L HN 0.036 nan 8.230 nan 0.000 0.426 134 A N 2.671 125.628 122.820 0.229 0.000 1.972 134 A HA -0.169 4.171 4.320 0.034 0.000 0.219 134 A C 2.040 179.698 177.584 0.123 0.000 1.169 134 A CA 1.699 53.831 52.037 0.158 0.000 0.635 134 A CB -0.885 18.201 19.000 0.144 0.000 0.810 134 A HN 0.957 nan 8.150 nan 0.000 0.446 135 C N -0.229 119.152 119.300 0.136 0.000 2.466 135 C HA 0.108 4.588 4.460 0.034 0.000 0.283 135 C C 2.551 177.593 174.990 0.087 0.000 1.472 135 C CA 0.580 59.664 59.018 0.111 0.000 1.765 135 C CB -1.990 25.828 27.740 0.130 0.000 1.724 135 C HN 0.696 nan 8.230 nan 0.000 0.560 136 S N -0.038 115.714 115.700 0.085 0.000 2.593 136 S HA 0.375 4.865 4.470 0.034 0.000 0.217 136 S C 1.643 176.271 174.600 0.046 0.000 0.966 136 S CA 1.009 59.245 58.200 0.060 0.000 0.914 136 S CB -0.793 62.440 63.200 0.056 0.000 0.776 136 S HN 1.741 nan 8.310 nan 0.000 0.523 137 G N 0.204 109.036 108.800 0.052 0.000 2.168 137 G HA2 -0.165 3.815 3.960 0.034 0.000 0.263 137 G HA3 -0.165 3.815 3.960 0.034 0.000 0.263 137 G C 0.539 175.459 174.900 0.033 0.000 0.977 137 G CA 0.155 45.279 45.100 0.040 0.000 0.659 137 G HN 1.071 nan 8.290 nan 0.000 0.533 138 G N -0.321 108.500 108.800 0.035 0.000 2.509 138 G HA2 0.584 4.564 3.960 0.034 0.000 0.269 138 G HA3 0.584 4.564 3.960 0.034 0.000 0.269 138 G C 0.990 175.909 174.900 0.032 0.000 1.416 138 G CA 0.312 45.426 45.100 0.024 0.000 1.052 138 G HN 0.699 nan 8.290 nan 0.000 0.542 139 K N -0.891 119.524 120.400 0.024 0.000 2.314 139 K HA 0.200 4.540 4.320 0.034 0.000 0.198 139 K C 1.236 177.874 176.600 0.063 0.000 1.045 139 K CA 0.384 56.692 56.287 0.035 0.000 0.988 139 K CB -0.006 32.509 32.500 0.024 0.000 0.783 139 K HN 0.380 nan 8.250 nan 0.000 0.484 140 G N 0.661 109.497 108.800 0.060 0.000 2.569 140 G HA2 0.448 4.428 3.960 0.034 0.000 0.249 140 G HA3 0.448 4.428 3.960 0.034 0.000 0.249 140 G C -0.129 174.881 174.900 0.184 0.000 1.216 140 G CA 0.074 45.240 45.100 0.109 0.000 0.845 140 G HN 0.410 nan 8.290 nan 0.000 0.568 141 G N -1.403 107.564 108.800 0.278 0.000 2.340 141 G HA2 0.673 4.654 3.960 0.034 0.000 0.299 141 G HA3 0.673 4.654 3.960 0.034 0.000 0.299 141 G C -0.607 174.471 174.900 0.297 0.000 1.291 141 G CA 0.099 45.373 45.100 0.291 0.000 0.841 141 G HN 1.343 nan 8.290 nan 0.000 0.500 142 G N -1.781 107.086 108.800 0.112 0.000 2.533 142 G HA2 0.792 4.772 3.960 0.034 0.000 0.304 142 G HA3 0.792 4.772 3.960 0.034 0.000 0.304 142 G C -1.461 173.350 174.900 -0.148 0.000 1.263 142 G CA -0.201 44.785 45.100 -0.189 0.000 0.964 142 G HN 1.630 nan 8.290 nan 0.000 0.479 143 V N 1.271 121.068 119.914 -0.195 0.000 2.789 143 V HA 0.651 4.791 4.120 0.034 0.000 0.311 143 V C -0.851 175.134 176.094 -0.181 0.000 1.073 143 V CA -1.068 61.162 62.300 -0.117 0.000 0.921 143 V CB 1.792 33.598 31.823 -0.028 0.000 1.009 143 V HN 0.625 nan 8.190 nan 0.000 0.426 144 I N 6.772 127.266 120.570 -0.126 0.000 2.291 144 I HA 0.370 4.560 4.170 0.034 0.000 0.292 144 I C 0.419 176.500 176.117 -0.060 0.000 1.064 144 I CA -0.249 60.977 61.300 -0.124 0.000 1.269 144 I CB 0.920 38.869 38.000 -0.085 0.000 1.418 144 I HN 0.607 nan 8.210 nan 0.000 0.485 145 Q N 3.851 123.612 119.800 -0.065 0.000 2.222 145 Q HA 0.297 4.657 4.340 0.034 0.000 0.211 145 Q C 1.220 177.227 176.000 0.011 0.000 1.013 145 Q CA -0.174 55.618 55.803 -0.019 0.000 0.993 145 Q CB 1.062 29.791 28.738 -0.017 0.000 1.151 145 Q HN 0.792 nan 8.270 nan 0.000 0.544 146 G N -0.033 108.790 108.800 0.038 0.000 2.426 146 G HA2 -0.040 3.940 3.960 0.034 0.000 0.214 146 G HA3 -0.040 3.940 3.960 0.034 0.000 0.214 146 G C 0.330 175.312 174.900 0.136 0.000 1.156 146 G CA 1.017 46.166 45.100 0.081 0.000 0.802 146 G HN 0.596 nan 8.290 nan 0.000 0.534 147 T N -4.428 110.179 114.554 0.088 0.000 2.883 147 T HA 0.635 5.005 4.350 0.034 0.000 0.301 147 T C 1.037 175.759 174.700 0.036 0.000 1.158 147 T CA 0.251 62.418 62.100 0.110 0.000 1.007 147 T CB 1.710 70.621 68.868 0.072 0.000 1.186 147 T HN 0.276 nan 8.240 nan 0.000 0.499 148 A N 1.317 124.146 122.820 0.014 0.000 1.972 148 A HA 0.046 4.386 4.320 0.034 0.000 0.219 148 A C 2.397 180.009 177.584 0.046 0.000 1.169 148 A CA 2.057 54.100 52.037 0.011 0.000 0.635 148 A CB -1.367 17.621 19.000 -0.019 0.000 0.810 148 A HN 0.840 nan 8.150 nan 0.000 0.446 149 S N -0.672 115.057 115.700 0.048 0.000 2.368 149 S HA -0.193 4.297 4.470 0.034 0.000 0.225 149 S C 1.975 176.591 174.600 0.027 0.000 1.030 149 S CA 1.467 59.704 58.200 0.062 0.000 0.999 149 S CB -0.267 62.975 63.200 0.070 0.000 0.844 149 S HN 0.791 nan 8.310 nan 0.000 0.459 150 E N 1.032 121.242 120.200 0.016 0.000 2.072 150 E HA -0.112 4.258 4.350 0.034 0.000 0.191 150 E C 1.976 178.564 176.600 -0.020 0.000 0.985 150 E CA 1.216 57.614 56.400 -0.004 0.000 0.801 150 E CB -0.115 29.588 29.700 0.004 0.000 0.750 150 E HN 0.361 nan 8.360 nan 0.000 0.452 151 S N 0.101 115.799 115.700 -0.003 0.000 2.359 151 S HA -0.163 4.327 4.470 0.034 0.000 0.224 151 S C 2.031 176.561 174.600 -0.116 0.000 1.035 151 S CA 1.723 59.920 58.200 -0.005 0.000 1.018 151 S CB -0.511 62.727 63.200 0.063 0.000 0.876 151 S HN 0.383 nan 8.310 nan 0.000 0.448 152 T N 2.505 116.996 114.554 -0.105 0.000 2.720 152 T HA -0.066 4.304 4.350 0.034 0.000 0.268 152 T C 1.759 176.355 174.700 -0.174 0.000 1.037 152 T CA 1.178 63.161 62.100 -0.194 0.000 1.144 152 T CB -0.442 68.448 68.868 0.037 0.000 0.864 152 T HN 0.181 nan 8.240 nan 0.000 0.444 153 L N 1.274 122.427 121.223 -0.117 0.000 2.017 153 L HA -0.017 4.343 4.340 0.034 0.000 0.208 153 L C 2.457 179.208 176.870 -0.199 0.000 1.073 153 L CA 1.485 56.238 54.840 -0.145 0.000 0.745 153 L CB -0.873 41.136 42.059 -0.084 0.000 0.894 153 L HN 0.068 nan 8.230 nan 0.000 0.432 154 V N 0.145 119.967 119.914 -0.154 0.000 2.287 154 V HA -0.331 3.809 4.120 0.034 0.000 0.248 154 V C 2.807 178.763 176.094 -0.229 0.000 1.053 154 V CA 1.757 63.975 62.300 -0.138 0.000 1.027 154 V CB -1.291 30.497 31.823 -0.059 0.000 0.646 154 V HN 0.634 nan 8.190 nan 0.000 0.447 155 A N -0.582 122.068 122.820 -0.285 0.000 1.902 155 A HA -0.211 4.130 4.320 0.034 0.000 0.217 155 A C 2.248 179.304 177.584 -0.879 0.000 1.181 155 A CA 2.131 53.892 52.037 -0.460 0.000 0.623 155 A CB -0.573 18.291 19.000 -0.228 0.000 0.818 155 A HN 0.513 nan 8.150 nan 0.000 0.443 156 L N -0.467 120.216 121.223 -0.901 0.000 2.012 156 L HA -0.169 4.191 4.340 0.034 0.000 0.210 156 L C 2.445 178.959 176.870 -0.593 0.000 1.073 156 L CA 1.540 55.638 54.840 -1.236 0.000 0.748 156 L CB -0.242 41.257 42.059 -0.933 0.000 0.891 156 L HN 0.430 nan 8.230 nan 0.000 0.431 157 L N -0.635 120.348 121.223 -0.399 0.000 2.046 157 L HA -0.155 4.205 4.340 0.034 0.000 0.208 157 L C 2.620 179.355 176.870 -0.226 0.000 1.077 157 L CA 1.267 55.964 54.840 -0.239 0.000 0.747 157 L CB -1.294 40.670 42.059 -0.158 0.000 0.896 157 L HN 0.437 nan 8.230 nan 0.000 0.432 158 G N -0.379 108.228 108.800 -0.322 0.000 2.446 158 G HA2 -0.274 3.707 3.960 0.034 0.000 0.217 158 G HA3 -0.274 3.707 3.960 0.034 0.000 0.217 158 G C 1.769 176.411 174.900 -0.429 0.000 1.168 158 G CA 0.855 45.787 45.100 -0.280 0.000 0.771 158 G HN 0.473 nan 8.290 nan 0.000 0.551 159 A N 0.691 123.082 122.820 -0.715 0.000 1.902 159 A HA -0.029 4.311 4.320 0.034 0.000 0.217 159 A C 2.208 179.839 177.584 0.078 0.000 1.181 159 A CA 2.198 54.078 52.037 -0.262 0.000 0.623 159 A CB -0.467 18.378 19.000 -0.259 0.000 0.818 159 A HN 0.424 nan 8.150 nan 0.000 0.443 160 K N -0.266 120.144 120.400 0.018 0.000 2.009 160 K HA -0.152 4.188 4.320 0.034 0.000 0.210 160 K C 2.163 178.658 176.600 -0.175 0.000 1.049 160 K CA 1.514 57.655 56.287 -0.243 0.000 0.929 160 K CB -0.391 31.944 32.500 -0.274 0.000 0.714 160 K HN 0.354 nan 8.250 nan 0.000 0.440 161 A N 1.399 124.157 122.820 -0.105 0.000 1.902 161 A HA -0.209 4.131 4.320 0.034 0.000 0.217 161 A C 2.091 179.638 177.584 -0.061 0.000 1.181 161 A CA 1.847 53.890 52.037 0.011 0.000 0.623 161 A CB -0.537 18.576 19.000 0.187 0.000 0.818 161 A HN 0.409 nan 8.150 nan 0.000 0.443 162 K N -0.460 119.671 120.400 -0.449 0.000 2.026 162 K HA -0.221 4.119 4.320 0.034 0.000 0.208 162 K C 2.195 178.652 176.600 -0.240 0.000 1.048 162 K CA 1.837 57.613 56.287 -0.853 0.000 0.929 162 K CB -0.154 31.615 32.500 -1.217 0.000 0.713 162 K HN 0.247 nan 8.250 nan 0.000 0.439 163 K N 1.497 121.841 120.400 -0.094 0.000 2.009 163 K HA -0.106 4.235 4.320 0.034 0.000 0.210 163 K C 2.050 178.650 176.600 0.001 0.000 1.049 163 K CA 1.312 57.605 56.287 0.010 0.000 0.929 163 K CB -0.684 31.858 32.500 0.070 0.000 0.714 163 K HN 0.209 nan 8.250 nan 0.000 0.440 164 L N 0.397 121.599 121.223 -0.036 0.000 2.051 164 L HA -0.281 4.079 4.340 0.034 0.000 0.214 164 L C 2.144 179.048 176.870 0.057 0.000 1.076 164 L CA 1.902 56.742 54.840 0.001 0.000 0.758 164 L CB -0.324 41.724 42.059 -0.019 0.000 0.890 164 L HN 0.224 nan 8.230 nan 0.000 0.433 165 K N 0.077 120.531 120.400 0.091 0.000 2.211 165 K HA -0.158 4.182 4.320 0.034 0.000 0.203 165 K C 1.828 178.502 176.600 0.123 0.000 1.050 165 K CA 1.161 57.536 56.287 0.147 0.000 0.945 165 K CB 0.089 32.763 32.500 0.291 0.000 0.732 165 K HN 0.412 nan 8.250 nan 0.000 0.451 166 E N -0.866 119.391 120.200 0.094 0.000 2.051 166 E HA -0.087 4.283 4.350 0.034 0.000 0.189 166 E C 1.732 178.369 176.600 0.062 0.000 0.979 166 E CA 1.158 57.605 56.400 0.079 0.000 0.803 166 E CB 0.158 29.900 29.700 0.071 0.000 0.761 166 E HN 0.015 nan 8.360 nan 0.000 0.451 167 V N 1.521 121.475 119.914 0.066 0.000 2.667 167 V HA -0.174 3.966 4.120 0.034 0.000 0.252 167 V C 2.006 178.141 176.094 0.067 0.000 1.065 167 V CA 1.370 63.712 62.300 0.070 0.000 1.083 167 V CB -0.302 31.572 31.823 0.084 0.000 0.692 167 V HN 0.144 nan 8.190 nan 0.000 0.468 168 K N -0.039 120.406 120.400 0.074 0.000 2.209 168 K HA -0.165 4.175 4.320 0.034 0.000 0.204 168 K C 2.105 178.729 176.600 0.039 0.000 1.048 168 K CA 1.390 57.722 56.287 0.075 0.000 0.940 168 K CB -0.042 32.506 32.500 0.080 0.000 0.729 168 K HN 0.595 nan 8.250 nan 0.000 0.451 169 E N 0.337 120.552 120.200 0.025 0.000 2.112 169 E HA -0.088 4.282 4.350 0.034 0.000 0.190 169 E C 1.796 178.357 176.600 -0.065 0.000 0.979 169 E CA 0.682 57.080 56.400 -0.004 0.000 0.814 169 E CB 0.116 29.825 29.700 0.014 0.000 0.762 169 E HN 0.230 nan 8.360 nan 0.000 0.460 170 L N 0.281 121.445 121.223 -0.098 0.000 2.492 170 L HA -0.006 4.355 4.340 0.034 0.000 0.223 170 L C 0.812 177.348 176.870 -0.557 0.000 1.132 170 L CA 0.577 55.263 54.840 -0.256 0.000 0.850 170 L CB 0.152 42.084 42.059 -0.211 0.000 0.966 170 L HN 0.169 nan 8.230 nan 0.000 0.454 171 H N -1.417 117.477 119.070 -0.295 0.000 2.712 171 H HA 0.192 4.769 4.556 0.034 0.000 0.226 171 H C -1.870 173.353 175.328 -0.175 0.000 1.422 171 H CA -1.170 54.607 56.048 -0.452 0.000 1.270 171 H CB 0.721 29.831 29.762 -1.088 0.000 1.891 171 H HN -0.007 nan 8.280 nan 0.000 0.518 172 P HA -0.158 nan 4.420 nan 0.000 0.226 172 P C 1.650 179.008 177.300 0.096 0.000 1.146 172 P CA 1.007 64.132 63.100 0.041 0.000 0.773 172 P CB 0.353 32.059 31.700 0.010 0.000 0.772 173 E N -1.624 118.656 120.200 0.132 0.000 2.385 173 E HA -0.088 4.282 4.350 0.034 0.000 0.194 173 E C 0.047 176.855 176.600 0.346 0.000 1.013 173 E CA 0.155 56.678 56.400 0.205 0.000 0.866 173 E CB -0.393 29.424 29.700 0.195 0.000 0.832 173 E HN 0.140 nan 8.360 nan 0.000 0.500 174 W N 2.665 124.018 121.300 0.087 0.000 2.202 174 W HA 0.249 4.929 4.660 0.034 0.000 0.332 174 W C 0.287 176.830 176.519 0.041 0.000 1.263 174 W CA -0.928 56.449 57.345 0.053 0.000 1.223 174 W CB 0.186 29.664 29.460 0.031 0.000 1.128 174 W HN -0.127 nan 8.180 nan 0.000 0.573 175 D N 1.244 121.759 120.400 0.192 0.000 2.423 175 D HA -0.077 4.584 4.640 0.034 0.000 0.238 175 D C 1.343 177.731 176.300 0.147 0.000 1.142 175 D CA 0.265 54.342 54.000 0.128 0.000 0.884 175 D CB 0.666 41.512 40.800 0.078 0.000 1.199 175 D HN 0.477 nan 8.370 nan 0.000 0.438 176 E N 0.498 120.772 120.200 0.123 0.000 2.077 176 E HA -0.240 4.130 4.350 0.034 0.000 0.193 176 E C 1.586 178.233 176.600 0.079 0.000 0.989 176 E CA 0.770 57.229 56.400 0.099 0.000 0.800 176 E CB 0.067 29.815 29.700 0.080 0.000 0.746 176 E HN 0.501 nan 8.360 nan 0.000 0.452 177 H N -0.229 118.837 119.070 -0.006 0.000 2.421 177 H HA -0.071 4.505 4.556 0.034 0.000 0.298 177 H C 1.850 177.143 175.328 -0.059 0.000 1.087 177 H CA 1.635 57.662 56.048 -0.035 0.000 1.330 177 H CB 0.301 30.041 29.762 -0.036 0.000 1.388 177 H HN 0.124 nan 8.280 nan 0.000 0.526 178 T N 1.159 115.715 114.554 0.003 0.000 2.708 178 T HA -0.096 4.274 4.350 0.034 0.000 0.266 178 T C 2.298 176.908 174.700 -0.150 0.000 1.037 178 T CA 1.373 63.397 62.100 -0.128 0.000 1.146 178 T CB -0.162 68.575 68.868 -0.219 0.000 0.865 178 T HN 0.271 nan 8.240 nan 0.000 0.435 179 I N 0.883 121.442 120.570 -0.019 0.000 2.127 179 I HA -0.173 4.018 4.170 0.034 0.000 0.241 179 I C 2.301 178.372 176.117 -0.078 0.000 1.075 179 I CA 1.320 62.647 61.300 0.044 0.000 1.334 179 I CB -0.509 37.566 38.000 0.125 0.000 1.040 179 I HN 0.197 nan 8.210 nan 0.000 0.405 180 L N 0.495 121.634 121.223 -0.140 0.000 2.079 180 L HA -0.169 4.192 4.340 0.034 0.000 0.210 180 L C 2.582 179.308 176.870 -0.239 0.000 1.081 180 L CA 1.602 56.313 54.840 -0.215 0.000 0.752 180 L CB -1.182 40.740 42.059 -0.228 0.000 0.896 180 L HN 0.370 nan 8.230 nan 0.000 0.433 181 G N -0.429 108.211 108.800 -0.267 0.000 2.598 181 G HA2 -0.158 3.822 3.960 0.034 0.000 0.215 181 G HA3 -0.158 3.822 3.960 0.034 0.000 0.215 181 G C 1.642 176.453 174.900 -0.149 0.000 1.131 181 G CA 0.198 45.159 45.100 -0.231 0.000 0.785 181 G HN 0.339 nan 8.290 nan 0.000 0.539 182 K N -0.459 119.866 120.400 -0.125 0.000 2.356 182 K HA 0.250 4.590 4.320 0.034 0.000 0.195 182 K C 0.569 177.152 176.600 -0.028 0.000 1.037 182 K CA -0.312 55.938 56.287 -0.063 0.000 1.014 182 K CB 0.174 32.657 32.500 -0.029 0.000 0.815 182 K HN 0.228 nan 8.250 nan 0.000 0.507 183 L N 1.947 123.116 121.223 -0.090 0.000 2.490 183 L HA 0.058 4.419 4.340 0.034 0.000 0.274 183 L C -0.076 176.833 176.870 0.065 0.000 1.201 183 L CA -0.026 54.756 54.840 -0.096 0.000 0.869 183 L CB 0.589 42.347 42.059 -0.501 0.000 1.123 183 L HN -0.128 nan 8.230 nan 0.000 0.484 184 V N 2.877 122.963 119.914 0.287 0.000 2.808 184 V HA 0.850 4.991 4.120 0.034 0.000 0.308 184 V C -0.079 176.100 176.094 0.141 0.000 1.099 184 V CA -0.115 62.276 62.300 0.152 0.000 0.920 184 V CB 2.073 33.882 31.823 -0.024 0.000 1.014 184 V HN 0.804 nan 8.190 nan 0.000 0.425 185 G N 4.139 112.867 108.800 -0.121 0.000 2.568 185 G HA2 0.755 4.735 3.960 0.034 0.000 0.313 185 G HA3 0.755 4.735 3.960 0.034 0.000 0.313 185 G C -2.070 172.474 174.900 -0.594 0.000 1.227 185 G CA -0.603 44.352 45.100 -0.241 0.000 0.979 185 G HN 0.664 nan 8.290 nan 0.000 0.486 186 Y N -1.150 119.141 120.300 -0.014 0.000 2.512 186 Y HA 0.593 5.163 4.550 0.034 0.000 0.348 186 Y C 0.524 176.411 175.900 -0.022 0.000 0.990 186 Y CA -0.821 57.272 58.100 -0.010 0.000 1.033 186 Y CB 2.375 40.821 38.460 -0.025 0.000 1.259 186 Y HN 0.880 nan 8.280 nan 0.000 0.461 187 C N -1.080 118.302 119.300 0.137 0.000 3.318 187 C HA 0.792 5.272 4.460 0.034 0.000 0.322 187 C C -0.135 174.915 174.990 0.101 0.000 1.398 187 C CA -1.149 57.928 59.018 0.098 0.000 1.339 187 C CB 1.205 28.989 27.740 0.074 0.000 1.668 187 C HN 0.910 nan 8.230 nan 0.000 0.462 188 S N 0.462 116.218 115.700 0.093 0.000 2.579 188 S HA 0.229 4.719 4.470 0.034 0.000 0.275 188 S C 1.185 175.831 174.600 0.078 0.000 1.345 188 S CA 0.765 59.021 58.200 0.093 0.000 1.031 188 S CB 0.464 63.723 63.200 0.099 0.000 0.892 188 S HN 0.994 nan 8.310 nan 0.000 0.529 189 D N 2.078 122.524 120.400 0.077 0.000 2.351 189 D HA -0.115 4.545 4.640 0.034 0.000 0.216 189 D C 1.050 177.380 176.300 0.051 0.000 0.968 189 D CA 1.049 55.085 54.000 0.060 0.000 0.899 189 D CB -0.081 40.757 40.800 0.062 0.000 0.907 189 D HN 0.470 nan 8.370 nan 0.000 0.514 190 Q N -0.113 119.726 119.800 0.065 0.000 2.280 190 Q HA 0.364 4.724 4.340 0.034 0.000 0.201 190 Q C 0.428 176.466 176.000 0.062 0.000 0.890 190 Q CA 0.018 55.853 55.803 0.054 0.000 0.947 190 Q CB 0.570 29.347 28.738 0.065 0.000 1.081 190 Q HN 0.425 nan 8.270 nan 0.000 0.502 191 A N 0.759 123.620 122.820 0.068 0.000 2.406 191 A HA 0.067 4.407 4.320 0.034 0.000 0.243 191 A C 0.096 177.738 177.584 0.097 0.000 1.082 191 A CA -0.247 51.844 52.037 0.090 0.000 0.786 191 A CB 0.084 19.136 19.000 0.088 0.000 1.029 191 A HN 0.342 nan 8.150 nan 0.000 0.495 192 H N 0.755 119.845 119.070 0.034 0.000 2.690 192 H HA 0.086 4.663 4.556 0.034 0.000 0.365 192 H C 1.647 176.981 175.328 0.010 0.000 1.142 192 H CA 0.664 56.723 56.048 0.017 0.000 1.417 192 H CB 1.012 30.793 29.762 0.032 0.000 1.446 192 H HN 0.834 nan 8.280 nan 0.000 0.599 193 S N 2.014 117.302 115.700 -0.685 0.000 2.440 193 S HA -0.237 4.253 4.470 0.034 0.000 0.240 193 S C 2.056 176.507 174.600 -0.248 0.000 1.014 193 S CA 1.344 59.284 58.200 -0.434 0.000 0.980 193 S CB -0.540 62.390 63.200 -0.450 0.000 0.775 193 S HN 0.673 nan 8.310 nan 0.000 0.499 194 S N 1.342 116.964 115.700 -0.131 0.000 2.442 194 S HA -0.038 4.452 4.470 0.034 0.000 0.236 194 S C 1.710 176.360 174.600 0.083 0.000 1.007 194 S CA 0.910 59.179 58.200 0.115 0.000 0.965 194 S CB -0.899 62.504 63.200 0.337 0.000 0.773 194 S HN 0.446 nan 8.310 nan 0.000 0.504 195 V N 2.084 122.049 119.914 0.085 0.000 2.323 195 V HA -0.137 4.004 4.120 0.034 0.000 0.244 195 V C 2.764 178.884 176.094 0.044 0.000 1.041 195 V CA 1.999 64.353 62.300 0.090 0.000 1.025 195 V CB -0.953 30.933 31.823 0.105 0.000 0.656 195 V HN 0.578 nan 8.190 nan 0.000 0.451 196 E N 0.540 120.743 120.200 0.004 0.000 2.070 196 E HA -0.304 4.066 4.350 0.034 0.000 0.197 196 E C 2.471 179.061 176.600 -0.016 0.000 1.004 196 E CA 1.769 58.160 56.400 -0.014 0.000 0.805 196 E CB -0.166 29.509 29.700 -0.041 0.000 0.744 196 E HN 0.436 nan 8.360 nan 0.000 0.451 197 R N -0.127 120.360 120.500 -0.021 0.000 2.083 197 R HA -0.185 4.176 4.340 0.034 0.000 0.237 197 R C 2.276 178.566 176.300 -0.016 0.000 1.137 197 R CA 1.417 57.505 56.100 -0.020 0.000 0.951 197 R CB -0.354 29.936 30.300 -0.016 0.000 0.851 197 R HN 0.248 nan 8.270 nan 0.000 0.434 198 A N 0.058 122.875 122.820 -0.005 0.000 1.933 198 A HA -0.093 4.248 4.320 0.034 0.000 0.218 198 A C 2.308 179.874 177.584 -0.030 0.000 1.175 198 A CA 1.786 53.808 52.037 -0.025 0.000 0.628 198 A CB -1.113 17.877 19.000 -0.017 0.000 0.814 198 A HN 0.593 nan 8.150 nan 0.000 0.444 199 G N -0.107 108.692 108.800 -0.002 0.000 2.421 199 G HA2 -0.130 3.850 3.960 0.034 0.000 0.216 199 G HA3 -0.130 3.850 3.960 0.034 0.000 0.216 199 G C 1.508 176.400 174.900 -0.013 0.000 1.171 199 G CA 1.189 46.293 45.100 0.007 0.000 0.775 199 G HN 0.539 nan 8.290 nan 0.000 0.543 200 L N 0.530 121.741 121.223 -0.020 0.000 1.989 200 L HA 0.033 4.393 4.340 0.034 0.000 0.211 200 L C 2.654 179.505 176.870 -0.033 0.000 1.071 200 L CA 1.616 56.440 54.840 -0.027 0.000 0.749 200 L CB -0.494 41.549 42.059 -0.026 0.000 0.890 200 L HN 0.198 nan 8.230 nan 0.000 0.431 201 L N -0.692 120.510 121.223 -0.035 0.000 2.217 201 L HA -0.039 4.322 4.340 0.034 0.000 0.211 201 L C 2.303 179.141 176.870 -0.052 0.000 1.107 201 L CA 0.900 55.716 54.840 -0.040 0.000 0.783 201 L CB -1.079 40.956 42.059 -0.040 0.000 0.919 201 L HN 0.516 nan 8.230 nan 0.000 0.442 202 G N -1.009 107.756 108.800 -0.057 0.000 2.777 202 G HA2 0.165 4.145 3.960 0.034 0.000 0.211 202 G HA3 0.165 4.145 3.960 0.034 0.000 0.211 202 G C 1.178 176.031 174.900 -0.077 0.000 1.149 202 G CA 0.434 45.489 45.100 -0.074 0.000 0.785 202 G HN 0.468 nan 8.290 nan 0.000 0.536 203 G N -0.820 107.943 108.800 -0.062 0.000 2.272 203 G HA2 0.044 4.024 3.960 0.034 0.000 0.280 203 G HA3 0.044 4.024 3.960 0.034 0.000 0.280 203 G C 0.116 174.962 174.900 -0.090 0.000 1.067 203 G CA 0.595 45.652 45.100 -0.073 0.000 0.902 203 G HN 1.567 nan 8.290 nan 0.000 0.500 204 V N -4.526 115.356 119.914 -0.054 0.000 3.102 204 V HA 0.858 4.998 4.120 0.034 0.000 0.312 204 V C 0.274 176.366 176.094 -0.004 0.000 1.135 204 V CA -1.987 60.292 62.300 -0.035 0.000 1.022 204 V CB 1.671 33.525 31.823 0.051 0.000 1.056 204 V HN 0.286 nan 8.190 nan 0.000 0.436 205 K N 1.384 121.783 120.400 -0.003 0.000 2.237 205 K HA 0.637 4.977 4.320 0.034 0.000 0.270 205 K C -1.030 175.550 176.600 -0.034 0.000 1.015 205 K CA -0.295 55.978 56.287 -0.024 0.000 0.949 205 K CB 1.229 33.705 32.500 -0.039 0.000 0.976 205 K HN 0.614 nan 8.250 nan 0.000 0.472 206 L N 2.489 123.674 121.223 -0.064 0.000 2.410 206 L HA 0.370 4.731 4.340 0.034 0.000 0.270 206 L C -1.198 175.595 176.870 -0.128 0.000 0.983 206 L CA -0.438 54.341 54.840 -0.101 0.000 0.822 206 L CB 1.517 43.555 42.059 -0.034 0.000 1.285 206 L HN 0.460 nan 8.230 nan 0.000 0.409 207 R N 2.813 123.177 120.500 -0.227 0.000 2.338 207 R HA 0.407 4.768 4.340 0.034 0.000 0.317 207 R C -0.637 175.658 176.300 -0.007 0.000 0.968 207 R CA -0.575 55.452 56.100 -0.122 0.000 0.849 207 R CB 1.763 31.965 30.300 -0.163 0.000 1.128 207 R HN 0.673 nan 8.270 nan 0.000 0.448 208 S N 2.338 118.055 115.700 0.028 0.000 2.439 208 S HA 0.224 4.715 4.470 0.034 0.000 0.282 208 S C -0.047 174.604 174.600 0.085 0.000 1.170 208 S CA -0.570 57.662 58.200 0.054 0.000 1.054 208 S CB 0.409 63.629 63.200 0.035 0.000 0.956 208 S HN 0.293 nan 8.310 nan 0.000 0.490 209 V N 6.181 126.161 119.914 0.110 0.000 2.432 209 V HA 0.263 4.403 4.120 0.034 0.000 0.275 209 V C 0.441 176.588 176.094 0.089 0.000 1.043 209 V CA -0.699 61.668 62.300 0.111 0.000 0.925 209 V CB 1.199 33.096 31.823 0.123 0.000 0.985 209 V HN 0.908 nan 8.190 nan 0.000 0.466 210 Q N 4.493 124.339 119.800 0.077 0.000 2.247 210 Q HA 0.107 4.468 4.340 0.034 0.000 0.288 210 Q C 0.397 176.449 176.000 0.085 0.000 1.079 210 Q CA 0.324 56.172 55.803 0.075 0.000 0.932 210 Q CB 0.555 29.330 28.738 0.063 0.000 1.133 210 Q HN 0.975 nan 8.270 nan 0.000 0.377 211 S N 2.887 118.649 115.700 0.103 0.000 2.632 211 S HA 0.383 4.873 4.470 0.034 0.000 0.267 211 S C -0.350 174.323 174.600 0.121 0.000 1.276 211 S CA -0.849 57.427 58.200 0.127 0.000 0.998 211 S CB 1.350 64.644 63.200 0.157 0.000 0.953 211 S HN 0.751 nan 8.310 nan 0.000 0.547 212 E N 0.281 120.557 120.200 0.128 0.000 2.218 212 E HA 0.264 4.635 4.350 0.034 0.000 0.263 212 E C -1.019 175.637 176.600 0.093 0.000 0.879 212 E CA -0.554 55.904 56.400 0.097 0.000 0.762 212 E CB 0.348 30.091 29.700 0.072 0.000 1.166 212 E HN 0.843 nan 8.360 nan 0.000 0.415 213 N N 4.528 123.240 118.700 0.020 0.000 2.725 213 N HA -0.231 4.529 4.740 0.034 0.000 0.251 213 N C -0.696 174.732 175.510 -0.137 0.000 1.031 213 N CA 0.791 53.751 53.050 -0.150 0.000 0.720 213 N CB -0.951 37.491 38.487 -0.076 0.000 0.930 213 N HN 0.688 nan 8.380 nan 0.000 0.543 214 H N -3.839 115.291 119.070 0.100 0.000 3.211 214 H HA -0.172 4.404 4.556 0.034 0.000 0.240 214 H C -0.032 175.362 175.328 0.111 0.000 1.148 214 H CA 1.562 57.668 56.048 0.098 0.000 1.160 214 H CB -1.546 28.267 29.762 0.084 0.000 1.232 214 H HN 0.584 nan 8.280 nan 0.000 0.321 215 R N -0.046 120.594 120.500 0.234 0.000 2.561 215 R HA 0.519 4.880 4.340 0.034 0.000 0.297 215 R C 0.230 176.681 176.300 0.251 0.000 0.969 215 R CA -0.758 55.483 56.100 0.235 0.000 0.879 215 R CB 2.288 32.749 30.300 0.268 0.000 1.178 215 R HN 0.051 nan 8.270 nan 0.000 0.445 216 M N 3.812 123.550 119.600 0.229 0.000 2.146 216 M HA 0.248 4.748 4.480 0.034 0.000 0.352 216 M C -0.421 176.026 176.300 0.245 0.000 1.343 216 M CA -0.237 55.180 55.300 0.194 0.000 1.115 216 M CB 0.426 33.113 32.600 0.144 0.000 1.657 216 M HN 0.309 nan 8.290 nan 0.000 0.471 217 R N 3.451 124.033 120.500 0.138 0.000 2.500 217 R HA 0.330 4.691 4.340 0.034 0.000 0.277 217 R C 1.110 177.421 176.300 0.019 0.000 1.026 217 R CA 0.008 56.125 56.100 0.029 0.000 1.058 217 R CB 0.044 30.290 30.300 -0.090 0.000 1.078 217 R HN 0.985 nan 8.270 nan 0.000 0.509 218 G N 1.083 109.881 108.800 -0.003 0.000 2.469 218 G HA2 -0.335 3.645 3.960 0.034 0.000 0.219 218 G HA3 -0.335 3.645 3.960 0.034 0.000 0.219 218 G C 1.280 176.162 174.900 -0.030 0.000 1.150 218 G CA 1.156 46.252 45.100 -0.005 0.000 0.763 218 G HN 0.641 nan 8.290 nan 0.000 0.561 219 A N 0.931 123.727 122.820 -0.040 0.000 1.933 219 A HA 0.314 4.654 4.320 0.034 0.000 0.218 219 A C 2.793 180.356 177.584 -0.034 0.000 1.175 219 A CA 2.182 54.197 52.037 -0.036 0.000 0.628 219 A CB -0.647 18.330 19.000 -0.038 0.000 0.814 219 A HN 0.798 nan 8.150 nan 0.000 0.444 220 A N -0.531 122.275 122.820 -0.023 0.000 1.897 220 A HA 0.052 4.392 4.320 0.034 0.000 0.215 220 A C 2.098 179.665 177.584 -0.029 0.000 1.181 220 A CA 1.585 53.617 52.037 -0.009 0.000 0.620 220 A CB -0.555 18.456 19.000 0.019 0.000 0.821 220 A HN 0.679 nan 8.150 nan 0.000 0.443 221 L N 0.139 121.332 121.223 -0.049 0.000 2.017 221 L HA -0.123 4.237 4.340 0.034 0.000 0.208 221 L C 2.175 178.902 176.870 -0.238 0.000 1.073 221 L CA 2.736 57.501 54.840 -0.126 0.000 0.745 221 L CB -0.754 41.241 42.059 -0.106 0.000 0.894 221 L HN 0.570 nan 8.230 nan 0.000 0.432 222 E N -0.473 119.618 120.200 -0.180 0.000 2.077 222 E HA -0.292 4.079 4.350 0.034 0.000 0.193 222 E C 2.293 178.782 176.600 -0.185 0.000 0.989 222 E CA 1.445 57.710 56.400 -0.226 0.000 0.800 222 E CB -0.168 29.475 29.700 -0.095 0.000 0.746 222 E HN 0.491 nan 8.360 nan 0.000 0.452 223 K N -0.080 120.262 120.400 -0.097 0.000 2.063 223 K HA -0.193 4.148 4.320 0.034 0.000 0.208 223 K C 1.991 178.565 176.600 -0.043 0.000 1.048 223 K CA 1.351 57.608 56.287 -0.050 0.000 0.928 223 K CB -0.194 32.295 32.500 -0.019 0.000 0.713 223 K HN 0.177 nan 8.250 nan 0.000 0.442 224 A N 1.059 123.847 122.820 -0.053 0.000 1.930 224 A HA -0.086 4.254 4.320 0.034 0.000 0.217 224 A C 2.059 179.650 177.584 0.012 0.000 1.175 224 A CA 1.197 53.254 52.037 0.032 0.000 0.627 224 A CB -0.443 18.635 19.000 0.130 0.000 0.815 224 A HN 0.328 nan 8.150 nan 0.000 0.443 225 I N -0.471 119.935 120.570 -0.274 0.000 2.113 225 I HA -0.286 3.904 4.170 0.034 0.000 0.238 225 I C 2.561 178.622 176.117 -0.094 0.000 1.070 225 I CA 1.842 62.949 61.300 -0.322 0.000 1.332 225 I CB -0.436 37.185 38.000 -0.632 0.000 1.044 225 I HN 0.406 nan 8.210 nan 0.000 0.402 226 E N 0.277 120.409 120.200 -0.114 0.000 2.085 226 E HA -0.292 4.078 4.350 0.034 0.000 0.194 226 E C 2.232 178.854 176.600 0.036 0.000 0.994 226 E CA 1.223 57.619 56.400 -0.008 0.000 0.801 226 E CB -0.110 29.595 29.700 0.008 0.000 0.743 226 E HN 0.478 nan 8.360 nan 0.000 0.453 227 Q N 0.388 120.209 119.800 0.035 0.000 2.133 227 Q HA -0.230 4.130 4.340 0.034 0.000 0.208 227 Q C 1.714 177.760 176.000 0.077 0.000 0.991 227 Q CA 1.549 57.385 55.803 0.056 0.000 0.867 227 Q CB -0.024 28.750 28.738 0.059 0.000 0.911 227 Q HN 0.287 nan 8.270 nan 0.000 0.417 228 D N -0.514 119.951 120.400 0.109 0.000 2.103 228 D HA -0.094 4.566 4.640 0.034 0.000 0.199 228 D C 2.001 178.370 176.300 0.115 0.000 0.978 228 D CA 0.744 54.821 54.000 0.129 0.000 0.829 228 D CB -0.141 40.785 40.800 0.211 0.000 0.981 228 D HN 0.033 nan 8.370 nan 0.000 0.464 229 V N 1.762 121.747 119.914 0.119 0.000 2.324 229 V HA -0.275 3.866 4.120 0.034 0.000 0.250 229 V C 2.509 178.661 176.094 0.097 0.000 1.060 229 V CA 1.853 64.223 62.300 0.117 0.000 1.042 229 V CB -0.816 31.081 31.823 0.124 0.000 0.650 229 V HN 0.190 nan 8.190 nan 0.000 0.450 230 A N -1.123 121.746 122.820 0.081 0.000 2.070 230 A HA -0.185 4.155 4.320 0.034 0.000 0.220 230 A C 1.975 179.596 177.584 0.061 0.000 1.159 230 A CA 1.450 53.527 52.037 0.067 0.000 0.656 230 A CB -0.299 18.735 19.000 0.056 0.000 0.800 230 A HN 0.613 nan 8.150 nan 0.000 0.453 231 E N -1.412 118.825 120.200 0.062 0.000 2.499 231 E HA 0.271 4.642 4.350 0.034 0.000 0.199 231 E C 0.844 177.473 176.600 0.049 0.000 1.016 231 E CA 0.287 56.716 56.400 0.048 0.000 0.933 231 E CB -0.034 29.689 29.700 0.039 0.000 1.050 231 E HN 0.697 nan 8.360 nan 0.000 0.462 232 G N 1.701 110.544 108.800 0.071 0.000 2.160 232 G HA2 -0.291 3.689 3.960 0.034 0.000 0.251 232 G HA3 -0.291 3.689 3.960 0.034 0.000 0.251 232 G C 0.288 175.237 174.900 0.081 0.000 1.008 232 G CA 0.273 45.423 45.100 0.085 0.000 0.724 232 G HN 0.201 nan 8.290 nan 0.000 0.514 233 L N -0.502 120.772 121.223 0.085 0.000 2.439 233 L HA 0.657 5.017 4.340 0.034 0.000 0.259 233 L C 0.930 177.882 176.870 0.136 0.000 1.129 233 L CA -0.912 53.981 54.840 0.089 0.000 0.803 233 L CB 1.068 43.175 42.059 0.081 0.000 1.161 233 L HN 0.061 nan 8.230 nan 0.000 0.462 234 I N 2.067 122.725 120.570 0.146 0.000 2.464 234 I HA 0.277 4.467 4.170 0.034 0.000 0.277 234 I C -2.334 173.946 176.117 0.272 0.000 1.040 234 I CA -1.921 59.491 61.300 0.187 0.000 1.153 234 I CB 1.362 39.455 38.000 0.155 0.000 1.274 234 I HN 0.219 nan 8.210 nan 0.000 0.469 235 P HA 0.032 nan 4.420 nan 0.000 0.268 235 P C -0.085 177.493 177.300 0.463 0.000 1.204 235 P CA 0.202 63.573 63.100 0.452 0.000 0.768 235 P CB 0.323 32.241 31.700 0.363 0.000 0.842 236 F N 1.323 121.432 119.950 0.265 0.000 2.964 236 F HA 0.462 5.009 4.527 0.034 0.000 0.371 236 F C -1.052 174.956 175.800 0.347 0.000 1.026 236 F CA -0.448 57.690 58.000 0.230 0.000 1.106 236 F CB 0.262 39.342 39.000 0.132 0.000 1.135 236 F HN 0.140 nan 8.300 nan 0.000 0.557 237 Y N 1.707 121.662 120.300 -0.575 0.000 2.482 237 Y HA 0.732 5.302 4.550 0.033 0.000 0.334 237 Y C -1.589 174.233 175.900 -0.130 0.000 1.091 237 Y CA -1.365 56.407 58.100 -0.546 0.000 1.027 237 Y CB 1.698 39.353 38.460 -1.343 0.000 1.306 237 Y HN 0.361 nan 8.280 nan 0.000 0.446 238 A N 4.097 126.691 122.820 -0.376 0.000 2.486 238 A HA 0.782 5.123 4.320 0.034 0.000 0.300 238 A C -2.030 175.309 177.584 -0.409 0.000 1.048 238 A CA -0.721 51.156 52.037 -0.267 0.000 0.696 238 A CB 1.481 20.476 19.000 -0.010 0.000 1.278 238 A HN 0.535 nan 8.150 nan 0.000 0.405 239 V N 2.118 121.886 119.914 -0.245 0.000 2.370 239 V HA 0.411 4.551 4.120 0.034 0.000 0.279 239 V C -0.233 175.870 176.094 0.015 0.000 1.029 239 V CA -0.475 61.778 62.300 -0.080 0.000 0.870 239 V CB 1.293 33.138 31.823 0.037 0.000 0.984 239 V HN 0.617 nan 8.190 nan 0.000 0.451 240 V N 4.321 124.254 119.914 0.032 0.000 2.370 240 V HA 0.355 4.496 4.120 0.034 0.000 0.279 240 V C 0.413 176.549 176.094 0.069 0.000 1.029 240 V CA -0.250 62.087 62.300 0.062 0.000 0.870 240 V CB 1.677 33.541 31.823 0.070 0.000 0.984 240 V HN 0.932 nan 8.190 nan 0.000 0.451 241 T N 7.080 121.680 114.554 0.076 0.000 2.749 241 T HA 0.536 4.906 4.350 0.034 0.000 0.287 241 T C -0.106 174.621 174.700 0.046 0.000 0.970 241 T CA -0.226 61.909 62.100 0.057 0.000 0.980 241 T CB 0.537 69.437 68.868 0.053 0.000 0.924 241 T HN 0.381 nan 8.240 nan 0.000 0.456 242 L N 3.405 124.666 121.223 0.063 0.000 2.321 242 L HA 0.580 4.941 4.340 0.034 0.000 0.272 242 L C 0.877 177.576 176.870 -0.286 0.000 1.050 242 L CA -0.554 54.341 54.840 0.092 0.000 0.893 242 L CB 0.494 42.849 42.059 0.494 0.000 1.272 242 L HN 0.998 nan 8.230 nan 0.000 0.435 243 G N 0.915 109.238 108.800 -0.794 0.000 3.002 243 G HA2 -0.183 3.797 3.960 0.034 0.000 0.224 243 G HA3 -0.183 3.797 3.960 0.034 0.000 0.224 243 G C 0.067 174.852 174.900 -0.191 0.000 1.013 243 G CA -0.298 44.406 45.100 -0.659 0.000 1.200 243 G HN 0.606 nan 8.290 nan 0.000 0.589 244 T N -1.099 113.374 114.554 -0.135 0.000 2.906 244 T HA 0.421 4.792 4.350 0.034 0.000 0.320 244 T C 2.087 176.877 174.700 0.150 0.000 1.088 244 T CA 1.100 63.217 62.100 0.028 0.000 1.120 244 T CB 1.198 70.086 68.868 0.034 0.000 1.000 244 T HN 1.542 nan 8.240 nan 0.000 0.550 245 T N 0.249 114.915 114.554 0.186 0.000 2.821 245 T HA -0.154 4.217 4.350 0.034 0.000 0.267 245 T C 1.728 176.469 174.700 0.067 0.000 1.046 245 T CA 1.040 63.276 62.100 0.227 0.000 1.139 245 T CB -0.494 68.487 68.868 0.189 0.000 0.871 245 T HN 0.580 nan 8.240 nan 0.000 0.454 246 N N 2.124 120.864 118.700 0.068 0.000 2.084 246 N HA -0.037 4.724 4.740 0.034 0.000 0.190 246 N C 1.845 177.457 175.510 0.170 0.000 1.030 246 N CA 1.968 55.072 53.050 0.091 0.000 0.849 246 N CB -0.227 38.302 38.487 0.070 0.000 1.012 246 N HN 0.742 nan 8.380 nan 0.000 0.423 247 S N -2.451 113.314 115.700 0.108 0.000 2.817 247 S HA 0.119 4.609 4.470 0.034 0.000 0.262 247 S C 0.555 175.222 174.600 0.111 0.000 1.051 247 S CA -0.206 58.045 58.200 0.086 0.000 1.185 247 S CB -0.594 62.615 63.200 0.015 0.000 1.152 247 S HN 0.325 nan 8.310 nan 0.000 0.653 248 C N 2.000 121.370 119.300 0.116 0.000 4.300 248 C HA -0.003 4.477 4.460 0.034 0.000 0.304 248 C C 0.976 175.927 174.990 -0.064 0.000 1.367 248 C CA 0.174 59.226 59.018 0.055 0.000 2.032 248 C CB -2.933 24.928 27.740 0.202 0.000 1.285 248 C HN 1.039 nan 8.230 nan 0.000 0.737 249 A N 0.641 123.439 122.820 -0.037 0.000 2.287 249 A HA 0.784 5.125 4.320 0.034 0.000 0.273 249 A C -0.457 176.992 177.584 -0.225 0.000 1.091 249 A CA -0.005 52.061 52.037 0.047 0.000 0.817 249 A CB 0.286 19.393 19.000 0.179 0.000 1.069 249 A HN 0.775 nan 8.150 nan 0.000 0.492 250 F N 0.758 120.740 119.950 0.053 0.000 2.460 250 F HA 0.270 4.817 4.527 0.033 0.000 0.341 250 F C -0.101 175.665 175.800 -0.058 0.000 1.130 250 F CA -0.685 57.321 58.000 0.010 0.000 0.962 250 F CB 1.468 40.452 39.000 -0.027 0.000 1.171 250 F HN 0.476 nan 8.300 nan 0.000 0.436 251 D N 1.355 121.831 120.400 0.127 0.000 2.419 251 D HA -0.102 4.559 4.640 0.034 0.000 0.236 251 D C -0.372 175.979 176.300 0.085 0.000 1.165 251 D CA 0.491 54.569 54.000 0.130 0.000 0.882 251 D CB 0.471 41.353 40.800 0.135 0.000 1.201 251 D HN 0.373 nan 8.370 nan 0.000 0.443 252 Y N 1.758 122.125 120.300 0.112 0.000 2.568 252 Y HA 0.041 4.612 4.550 0.034 0.000 0.338 252 Y C 1.274 177.213 175.900 0.064 0.000 1.245 252 Y CA -0.402 57.749 58.100 0.085 0.000 1.667 252 Y CB 0.158 38.656 38.460 0.063 0.000 1.568 252 Y HN 0.265 nan 8.280 nan 0.000 0.471 253 L N 2.010 123.315 121.223 0.138 0.000 2.131 253 L HA -0.207 4.154 4.340 0.034 0.000 0.210 253 L C 2.042 178.964 176.870 0.087 0.000 1.092 253 L CA 1.912 56.810 54.840 0.098 0.000 0.759 253 L CB -0.432 41.663 42.059 0.059 0.000 0.903 253 L HN 0.625 nan 8.230 nan 0.000 0.435 254 D N -1.053 119.406 120.400 0.098 0.000 2.218 254 D HA -0.238 4.422 4.640 0.034 0.000 0.204 254 D C 1.611 177.961 176.300 0.084 0.000 0.976 254 D CA 1.696 55.743 54.000 0.079 0.000 0.853 254 D CB -0.309 40.541 40.800 0.083 0.000 0.939 254 D HN 0.601 nan 8.370 nan 0.000 0.481 255 E N -0.380 119.892 120.200 0.120 0.000 2.099 255 E HA 0.038 4.408 4.350 0.034 0.000 0.191 255 E C 2.247 178.883 176.600 0.061 0.000 0.962 255 E CA 0.534 56.978 56.400 0.073 0.000 0.826 255 E CB -0.173 29.558 29.700 0.051 0.000 0.788 255 E HN 0.225 nan 8.360 nan 0.000 0.461 256 C N 1.028 120.378 119.300 0.083 0.000 2.457 256 C HA 0.002 4.482 4.460 0.034 0.000 0.278 256 C C 2.691 177.707 174.990 0.044 0.000 1.309 256 C CA 0.875 59.927 59.018 0.057 0.000 1.735 256 C CB -1.170 26.615 27.740 0.076 0.000 1.992 256 C HN 0.632 nan 8.230 nan 0.000 0.493 257 G N 1.924 110.755 108.800 0.052 0.000 2.511 257 G HA2 -0.196 3.784 3.960 0.034 0.000 0.216 257 G HA3 -0.196 3.784 3.960 0.034 0.000 0.216 257 G C -0.467 174.456 174.900 0.037 0.000 1.218 257 G CA 1.234 46.360 45.100 0.043 0.000 0.788 257 G HN 0.374 nan 8.290 nan 0.000 0.560 258 P HA -0.039 nan 4.420 nan 0.000 0.218 258 P C 2.118 179.449 177.300 0.051 0.000 1.148 258 P CA 0.703 63.822 63.100 0.031 0.000 0.822 258 P CB -0.107 31.607 31.700 0.024 0.000 0.784 259 V N 0.107 120.056 119.914 0.058 0.000 2.287 259 V HA -0.224 3.917 4.120 0.034 0.000 0.248 259 V C 2.602 178.774 176.094 0.130 0.000 1.053 259 V CA 2.626 64.984 62.300 0.097 0.000 1.027 259 V CB -1.857 29.982 31.823 0.027 0.000 0.646 259 V HN 0.185 nan 8.190 nan 0.000 0.447 260 G N -0.089 108.748 108.800 0.061 0.000 2.421 260 G HA2 -0.265 3.715 3.960 0.034 0.000 0.216 260 G HA3 -0.265 3.715 3.960 0.034 0.000 0.216 260 G C 1.408 176.359 174.900 0.085 0.000 1.171 260 G CA 0.949 46.087 45.100 0.064 0.000 0.775 260 G HN 0.528 nan 8.290 nan 0.000 0.543 261 N N 0.767 119.500 118.700 0.056 0.000 2.036 261 N HA -0.125 4.635 4.740 0.034 0.000 0.195 261 N C 1.979 177.509 175.510 0.033 0.000 1.037 261 N CA 1.393 54.463 53.050 0.034 0.000 0.855 261 N CB -0.427 38.068 38.487 0.014 0.000 1.033 261 N HN 0.424 nan 8.380 nan 0.000 0.423 262 K N 0.355 120.773 120.400 0.031 0.000 2.063 262 K HA -0.140 4.201 4.320 0.034 0.000 0.208 262 K C 0.862 177.391 176.600 -0.119 0.000 1.048 262 K CA 1.290 57.545 56.287 -0.053 0.000 0.928 262 K CB -0.105 32.345 32.500 -0.083 0.000 0.713 262 K HN 0.439 nan 8.250 nan 0.000 0.442 263 H N 0.393 119.470 119.070 0.011 0.000 2.517 263 H HA 0.121 4.698 4.556 0.034 0.000 0.282 263 H C -0.254 175.104 175.328 0.051 0.000 1.023 263 H CA -0.086 55.977 56.048 0.024 0.000 1.169 263 H CB 0.030 29.795 29.762 0.005 0.000 1.454 263 H HN 0.327 nan 8.280 nan 0.000 0.556 264 N N 1.098 119.877 118.700 0.132 0.000 2.696 264 N HA -0.189 4.572 4.740 0.034 0.000 0.256 264 N C -1.175 174.436 175.510 0.169 0.000 1.031 264 N CA 0.189 53.312 53.050 0.122 0.000 0.730 264 N CB -0.852 37.696 38.487 0.101 0.000 0.894 264 N HN 0.156 nan 8.380 nan 0.000 0.544 265 L N 0.350 121.672 121.223 0.165 0.000 2.329 265 L HA 0.417 4.778 4.340 0.034 0.000 0.279 265 L C 0.457 177.457 176.870 0.216 0.000 1.014 265 L CA -0.497 54.459 54.840 0.193 0.000 0.814 265 L CB 0.791 42.930 42.059 0.134 0.000 1.257 265 L HN 0.154 nan 8.230 nan 0.000 0.424 266 W N 5.339 126.685 121.300 0.077 0.000 2.322 266 W HA 0.124 4.804 4.660 0.033 0.000 0.328 266 W C -0.926 175.611 176.519 0.030 0.000 1.395 266 W CA -0.290 57.114 57.345 0.099 0.000 1.267 266 W CB 0.515 30.094 29.460 0.199 0.000 1.259 266 W HN 0.231 nan 8.180 nan 0.000 0.560 267 I N 7.035 127.716 120.570 0.185 0.000 2.312 267 I HA 0.019 4.210 4.170 0.034 0.000 0.290 267 I C -0.212 176.094 176.117 0.315 0.000 1.008 267 I CA -0.590 60.806 61.300 0.160 0.000 1.226 267 I CB 0.546 38.588 38.000 0.069 0.000 1.371 267 I HN 0.379 nan 8.210 nan 0.000 0.468 268 H N 6.089 125.281 119.070 0.203 0.000 2.459 268 H HA 0.547 5.123 4.556 0.034 0.000 0.332 268 H C -1.211 174.217 175.328 0.167 0.000 1.094 268 H CA -0.432 55.791 56.048 0.291 0.000 1.224 268 H CB 1.598 31.528 29.762 0.280 0.000 1.449 268 H HN 0.257 nan 8.280 nan 0.000 0.484 269 V N 5.479 125.142 119.914 -0.418 0.000 2.328 269 V HA 0.117 4.258 4.120 0.034 0.000 0.278 269 V C -0.184 175.635 176.094 -0.458 0.000 1.021 269 V CA -0.750 61.419 62.300 -0.219 0.000 0.838 269 V CB 1.001 32.917 31.823 0.155 0.000 0.999 269 V HN 0.815 nan 8.190 nan 0.000 0.447 270 D N 4.923 125.204 120.400 -0.198 0.000 2.428 270 D HA 0.494 5.155 4.640 0.034 0.000 0.221 270 D C 0.339 176.612 176.300 -0.044 0.000 1.123 270 D CA -0.295 53.659 54.000 -0.075 0.000 0.869 270 D CB 1.554 42.405 40.800 0.085 0.000 1.032 270 D HN 0.605 nan 8.370 nan 0.000 0.506 271 A N 3.435 126.189 122.820 -0.110 0.000 2.749 271 A HA 0.558 4.898 4.320 0.034 0.000 0.299 271 A C 1.556 179.109 177.584 -0.051 0.000 1.105 271 A CA 0.243 52.259 52.037 -0.034 0.000 0.987 271 A CB 0.061 19.119 19.000 0.096 0.000 1.180 271 A HN 0.545 nan 8.150 nan 0.000 0.528 272 A N -0.182 122.608 122.820 -0.049 0.000 1.903 272 A HA -0.175 4.165 4.320 0.034 0.000 0.219 272 A C 1.908 179.484 177.584 -0.013 0.000 1.191 272 A CA 2.184 54.195 52.037 -0.043 0.000 0.638 272 A CB -0.661 18.296 19.000 -0.071 0.000 0.823 272 A HN 0.974 nan 8.150 nan 0.000 0.451 273 Y N -0.464 119.681 120.300 -0.258 0.000 2.190 273 Y HA 0.317 4.888 4.550 0.034 0.000 0.290 273 Y C 2.600 178.408 175.900 -0.153 0.000 1.115 273 Y CA 0.933 58.796 58.100 -0.394 0.000 1.107 273 Y CB -0.791 36.976 38.460 -1.154 0.000 1.033 273 Y HN 0.234 nan 8.280 nan 0.000 0.502 274 A N 0.478 123.008 122.820 -0.483 0.000 2.067 274 A HA -0.000 4.340 4.320 0.034 0.000 0.219 274 A C 2.342 179.513 177.584 -0.688 0.000 1.158 274 A CA 1.312 53.052 52.037 -0.495 0.000 0.661 274 A CB -1.714 17.213 19.000 -0.121 0.000 0.801 274 A HN 0.665 nan 8.150 nan 0.000 0.452 275 G N -0.457 107.971 108.800 -0.619 0.000 2.475 275 G HA2 -0.210 3.770 3.960 0.034 0.000 0.220 275 G HA3 -0.210 3.770 3.960 0.034 0.000 0.220 275 G C 1.727 175.929 174.900 -1.163 0.000 1.125 275 G CA 1.267 45.794 45.100 -0.955 0.000 0.755 275 G HN 0.486 nan 8.290 nan 0.000 0.565 276 S N 0.833 116.126 115.700 -0.677 0.000 2.399 276 S HA -0.021 4.469 4.470 0.034 0.000 0.231 276 S C 2.712 176.914 174.600 -0.663 0.000 1.022 276 S CA 1.052 58.917 58.200 -0.558 0.000 0.983 276 S CB -0.287 62.793 63.200 -0.199 0.000 0.803 276 S HN 0.611 nan 8.310 nan 0.000 0.480 277 A N 0.787 123.158 122.820 -0.749 0.000 2.070 277 A HA -0.009 4.332 4.320 0.034 0.000 0.220 277 A C 1.383 178.844 177.584 -0.204 0.000 1.159 277 A CA 0.985 52.674 52.037 -0.580 0.000 0.656 277 A CB -0.699 17.965 19.000 -0.559 0.000 0.800 277 A HN 0.485 nan 8.150 nan 0.000 0.453 278 F N 0.392 120.198 119.950 -0.239 0.000 2.771 278 F HA 0.015 4.562 4.527 0.033 0.000 0.299 278 F C 1.864 177.541 175.800 -0.204 0.000 1.177 278 F CA -0.194 57.685 58.000 -0.201 0.000 1.450 278 F CB -1.075 37.775 39.000 -0.250 0.000 1.114 278 F HN 0.449 nan 8.300 nan 0.000 0.587 279 I N -3.107 117.413 120.570 -0.083 0.000 3.176 279 I HA -0.018 4.172 4.170 0.034 0.000 0.275 279 I C 0.242 176.331 176.117 -0.048 0.000 1.298 279 I CA 0.220 61.472 61.300 -0.079 0.000 1.445 279 I CB -0.876 37.062 38.000 -0.102 0.000 1.075 279 I HN -0.099 nan 8.210 nan 0.000 0.482 280 C N 3.082 122.381 119.300 -0.001 0.000 2.273 280 C HA 0.381 4.862 4.460 0.034 0.000 0.328 280 C C -0.762 174.212 174.990 -0.027 0.000 1.275 280 C CA -0.803 58.216 59.018 0.002 0.000 1.704 280 C CB 0.918 28.719 27.740 0.102 0.000 2.326 280 C HN 0.227 nan 8.230 nan 0.000 0.517 281 P HA -0.205 nan 4.420 nan 0.000 0.216 281 P C 1.562 178.795 177.300 -0.112 0.000 1.150 281 P CA 1.399 64.446 63.100 -0.088 0.000 0.843 281 P CB 0.046 31.692 31.700 -0.090 0.000 0.787 282 E N -1.193 118.877 120.200 -0.216 0.000 2.409 282 E HA -0.181 4.189 4.350 0.034 0.000 0.198 282 E C 0.763 177.184 176.600 -0.297 0.000 1.024 282 E CA 1.292 57.511 56.400 -0.301 0.000 0.861 282 E CB -0.798 28.628 29.700 -0.456 0.000 0.788 282 E HN 0.351 nan 8.360 nan 0.000 0.521 283 Y N 0.657 120.966 120.300 0.014 0.000 2.444 283 Y HA 0.336 4.906 4.550 0.033 0.000 0.249 283 Y C 2.135 177.904 175.900 -0.219 0.000 1.134 283 Y CA -0.468 57.585 58.100 -0.079 0.000 1.261 283 Y CB 0.209 38.672 38.460 0.006 0.000 1.143 283 Y HN -0.080 nan 8.280 nan 0.000 0.523 284 R N 0.388 120.853 120.500 -0.058 0.000 2.193 284 R HA -0.161 4.199 4.340 0.034 0.000 0.229 284 R C 1.881 177.953 176.300 -0.379 0.000 1.110 284 R CA 1.435 57.375 56.100 -0.266 0.000 0.988 284 R CB -0.651 29.539 30.300 -0.183 0.000 0.871 284 R HN 0.613 nan 8.270 nan 0.000 0.458 285 H N 0.323 119.264 119.070 -0.214 0.000 2.518 285 H HA -0.056 4.520 4.556 0.034 0.000 0.289 285 H C 1.613 176.784 175.328 -0.260 0.000 1.051 285 H CA 0.791 56.714 56.048 -0.208 0.000 1.280 285 H CB -0.268 29.405 29.762 -0.148 0.000 1.380 285 H HN 0.224 nan 8.280 nan 0.000 0.566 286 L N 0.908 121.628 121.223 -0.839 0.000 2.478 286 L HA -0.004 4.356 4.340 0.034 0.000 0.223 286 L C 2.128 178.675 176.870 -0.539 0.000 1.140 286 L CA 0.693 55.117 54.840 -0.694 0.000 0.842 286 L CB -0.134 41.453 42.059 -0.787 0.000 0.953 286 L HN 0.329 nan 8.230 nan 0.000 0.452 287 M N -1.629 117.522 119.600 -0.748 0.000 2.576 287 M HA 0.229 4.729 4.480 0.034 0.000 0.322 287 M C 0.374 176.468 176.300 -0.344 0.000 1.184 287 M CA -0.270 54.686 55.300 -0.575 0.000 0.967 287 M CB 0.045 32.116 32.600 -0.881 0.000 1.372 287 M HN -0.149 nan 8.290 nan 0.000 0.509 288 K N 1.735 121.987 120.400 -0.247 0.000 2.530 288 K HA 0.163 4.503 4.320 0.034 0.000 0.280 288 K C 1.041 177.590 176.600 -0.086 0.000 1.004 288 K CA 1.872 58.078 56.287 -0.135 0.000 1.071 288 K CB 0.014 32.473 32.500 -0.068 0.000 0.876 288 K HN 0.706 nan 8.250 nan 0.000 0.487 289 G N 3.700 112.460 108.800 -0.067 0.000 2.179 289 G HA2 -0.255 3.725 3.960 0.034 0.000 0.220 289 G HA3 -0.255 3.725 3.960 0.034 0.000 0.220 289 G C 0.530 175.411 174.900 -0.031 0.000 0.990 289 G CA 0.128 45.211 45.100 -0.028 0.000 0.646 289 G HN 0.670 nan 8.290 nan 0.000 0.517 290 I N 1.397 121.915 120.570 -0.087 0.000 2.423 290 I HA 0.022 4.212 4.170 0.034 0.000 0.254 290 I C 2.219 178.363 176.117 0.044 0.000 1.151 290 I CA 2.498 63.741 61.300 -0.095 0.000 1.421 290 I CB -0.113 37.710 38.000 -0.294 0.000 1.079 290 I HN 0.307 nan 8.210 nan 0.000 0.431 291 E N 0.259 120.476 120.200 0.029 0.000 2.219 291 E HA -0.202 4.168 4.350 0.034 0.000 0.198 291 E C 2.284 178.914 176.600 0.050 0.000 0.998 291 E CA 1.523 57.957 56.400 0.055 0.000 0.818 291 E CB -0.427 29.275 29.700 0.002 0.000 0.741 291 E HN 0.707 nan 8.360 nan 0.000 0.477 292 S N -0.607 115.118 115.700 0.043 0.000 2.562 292 S HA 0.286 4.777 4.470 0.034 0.000 0.221 292 S C 0.963 175.591 174.600 0.047 0.000 0.975 292 S CA -0.013 58.204 58.200 0.028 0.000 0.918 292 S CB 0.182 63.395 63.200 0.022 0.000 0.772 292 S HN 0.208 nan 8.310 nan 0.000 0.531 293 A N 1.520 124.416 122.820 0.127 0.000 2.354 293 A HA 0.423 4.763 4.320 0.034 0.000 0.269 293 A C 0.684 178.381 177.584 0.189 0.000 1.109 293 A CA -0.446 51.698 52.037 0.179 0.000 0.800 293 A CB 0.348 19.492 19.000 0.241 0.000 1.045 293 A HN 0.300 nan 8.150 nan 0.000 0.489 294 D N 0.056 120.453 120.400 -0.005 0.000 2.301 294 D HA 0.054 4.714 4.640 0.034 0.000 0.206 294 D C 0.380 176.755 176.300 0.125 0.000 0.979 294 D CA 1.523 55.346 54.000 -0.295 0.000 0.874 294 D CB 0.286 40.348 40.800 -1.231 0.000 0.968 294 D HN 0.617 nan 8.370 nan 0.000 0.510 295 S N -0.459 115.516 115.700 0.457 0.000 2.556 295 S HA 0.612 5.103 4.470 0.034 0.000 0.271 295 S C -1.151 173.750 174.600 0.502 0.000 1.135 295 S CA -1.001 57.625 58.200 0.710 0.000 0.858 295 S CB 2.481 66.288 63.200 1.012 0.000 1.114 295 S HN 0.065 nan 8.310 nan 0.000 0.468 296 F N 1.636 121.742 119.950 0.259 0.000 2.581 296 F HA 0.673 5.220 4.527 0.033 0.000 0.311 296 F C -1.212 174.769 175.800 0.302 0.000 1.113 296 F CA -0.468 57.573 58.000 0.069 0.000 0.935 296 F CB 1.737 40.630 39.000 -0.177 0.000 1.232 296 F HN 0.925 nan 8.300 nan 0.000 0.445 297 N N 5.564 123.863 118.700 -0.667 0.000 2.287 297 N HA 0.565 5.325 4.740 0.034 0.000 0.289 297 N C -2.001 173.265 175.510 -0.406 0.000 1.066 297 N CA -0.350 52.534 53.050 -0.276 0.000 0.841 297 N CB 2.391 40.906 38.487 0.047 0.000 1.599 297 N HN 0.577 nan 8.380 nan 0.000 0.476 298 F N 1.160 120.920 119.950 -0.316 0.000 2.664 298 F HA 0.596 5.143 4.527 0.033 0.000 0.317 298 F C -1.719 173.992 175.800 -0.148 0.000 1.108 298 F CA -1.026 56.838 58.000 -0.227 0.000 0.957 298 F CB 0.956 39.849 39.000 -0.179 0.000 1.365 298 F HN 0.195 nan 8.300 nan 0.000 0.475 299 N N 2.862 121.333 118.700 -0.383 0.000 2.546 299 N HA 0.363 5.123 4.740 0.034 0.000 0.238 299 N C -2.356 172.880 175.510 -0.457 0.000 0.984 299 N CA -2.224 50.461 53.050 -0.609 0.000 0.935 299 N CB 1.496 39.609 38.487 -0.623 0.000 1.122 299 N HN 0.361 nan 8.380 nan 0.000 0.510 300 P HA -0.158 nan 4.420 nan 0.000 0.220 300 P C 0.295 177.594 177.300 -0.001 0.000 1.144 300 P CA 1.273 64.274 63.100 -0.165 0.000 0.800 300 P CB 0.004 31.600 31.700 -0.174 0.000 0.772 304 M N 1.333 121.061 119.600 0.215 0.000 2.685 304 M HA 0.246 4.746 4.480 0.034 0.000 0.355 304 M C 0.591 176.806 176.300 -0.142 0.000 1.197 304 M CA 0.123 55.422 55.300 -0.001 0.000 0.947 304 M CB -0.100 32.560 32.600 0.102 0.000 1.346 304 M HN -0.008 nan 8.290 nan 0.000 0.516 305 L N -1.157 119.987 121.223 -0.132 0.000 4.560 305 L HA -0.199 4.161 4.340 0.034 0.000 0.415 305 L C -0.741 176.054 176.870 -0.125 0.000 1.123 305 L CA -0.176 54.516 54.840 -0.247 0.000 0.991 305 L CB -1.986 39.679 42.059 -0.656 0.000 2.127 305 L HN 0.138 nan 8.230 nan 0.000 0.765 306 V N 1.030 120.929 119.914 -0.025 0.000 2.311 306 V HA 0.297 4.437 4.120 0.034 0.000 0.275 306 V C 0.651 176.777 176.094 0.052 0.000 1.022 306 V CA -0.767 61.539 62.300 0.010 0.000 0.830 306 V CB 1.293 33.127 31.823 0.017 0.000 1.012 306 V HN 0.205 nan 8.190 nan 0.000 0.452 307 N N 4.184 122.881 118.700 -0.005 0.000 2.294 307 N HA 0.025 4.786 4.740 0.034 0.000 0.248 307 N C -0.065 175.415 175.510 -0.049 0.000 1.242 307 N CA 0.103 53.116 53.050 -0.062 0.000 0.848 307 N CB 0.089 38.459 38.487 -0.196 0.000 1.084 307 N HN 0.630 nan 8.380 nan 0.000 0.457 308 F N -0.416 119.516 119.950 -0.030 0.000 2.626 308 F HA 0.134 4.682 4.527 0.035 0.000 0.354 308 F C 0.433 176.194 175.800 -0.065 0.000 1.168 308 F CA -1.260 56.650 58.000 -0.149 0.000 1.368 308 F CB 0.097 38.856 39.000 -0.400 0.000 1.092 308 F HN 0.410 nan 8.300 nan 0.000 0.612 309 D N 1.514 122.026 120.400 0.187 0.000 2.181 309 D HA 0.443 5.104 4.640 0.034 0.000 0.248 309 D C -1.144 175.310 176.300 0.258 0.000 1.020 309 D CA -0.798 53.361 54.000 0.266 0.000 0.891 309 D CB 1.440 42.364 40.800 0.207 0.000 1.187 309 D HN 0.932 nan 8.370 nan 0.000 0.443 310 C N 1.751 121.325 119.300 0.456 0.000 3.140 310 C HA 0.546 5.026 4.460 0.034 0.000 0.374 310 C C -1.121 173.776 174.990 -0.154 0.000 1.055 310 C CA -0.538 58.539 59.018 0.098 0.000 1.315 310 C CB -0.459 27.302 27.740 0.034 0.000 1.732 310 C HN 0.611 nan 8.230 nan 0.000 0.532 311 S N 3.915 119.514 115.700 -0.168 0.000 2.566 311 S HA 0.783 5.273 4.470 0.034 0.000 0.324 311 S C -0.034 174.393 174.600 -0.288 0.000 1.081 311 S CA 0.066 58.087 58.200 -0.299 0.000 1.105 311 S CB 0.903 64.007 63.200 -0.161 0.000 0.981 311 S HN 1.374 nan 8.310 nan 0.000 0.464 312 A N 6.044 128.604 122.820 -0.434 0.000 2.276 312 A HA 0.680 5.021 4.320 0.034 0.000 0.300 312 A C -0.236 177.118 177.584 -0.383 0.000 1.235 312 A CA -0.507 51.233 52.037 -0.495 0.000 0.867 312 A CB 0.208 18.879 19.000 -0.550 0.000 1.137 312 A HN 0.899 nan 8.150 nan 0.000 0.527 313 M N 4.305 123.661 119.600 -0.408 0.000 2.259 313 M HA 0.471 4.971 4.480 0.034 0.000 0.304 313 M C -1.737 174.518 176.300 -0.075 0.000 1.019 313 M CA -0.404 54.861 55.300 -0.058 0.000 0.922 313 M CB 1.114 33.749 32.600 0.059 0.000 1.600 313 M HN 0.779 nan 8.290 nan 0.000 0.433 314 W N 5.753 127.234 121.300 0.301 0.000 2.606 314 W HA 0.623 5.302 4.660 0.031 0.000 0.332 314 W C -1.535 175.296 176.519 0.519 0.000 1.052 314 W CA -0.795 56.777 57.345 0.378 0.000 1.223 314 W CB 1.756 31.422 29.460 0.344 0.000 1.383 314 W HN 0.458 nan 8.180 nan 0.000 0.524 315 L N 1.437 123.099 121.223 0.731 0.000 2.388 315 L HA 0.331 4.691 4.340 0.034 0.000 0.264 315 L C 1.114 178.212 176.870 0.379 0.000 0.998 315 L CA -0.657 54.543 54.840 0.600 0.000 0.817 315 L CB 2.094 44.448 42.059 0.492 0.000 1.338 315 L HN 0.342 nan 8.230 nan 0.000 0.414 316 K N 0.003 120.456 120.400 0.088 0.000 2.211 316 K HA -0.034 4.307 4.320 0.034 0.000 0.203 316 K C -0.225 176.377 176.600 0.003 0.000 1.050 316 K CA 1.073 57.252 56.287 -0.179 0.000 0.945 316 K CB 0.146 32.436 32.500 -0.350 0.000 0.732 316 K HN 0.486 nan 8.250 nan 0.000 0.451 317 D N -0.739 119.740 120.400 0.133 0.000 2.323 317 D HA 0.126 4.786 4.640 0.034 0.000 0.242 317 D C -2.491 173.986 176.300 0.296 0.000 1.347 317 D CA -1.928 52.189 54.000 0.195 0.000 0.988 317 D CB 1.500 42.441 40.800 0.234 0.000 1.314 317 D HN -0.208 nan 8.370 nan 0.000 0.564 318 P HA 0.030 nan 4.420 nan 0.000 0.245 318 P C 0.960 178.370 177.300 0.184 0.000 1.212 318 P CA 0.351 63.597 63.100 0.244 0.000 0.774 318 P CB 0.160 31.972 31.700 0.186 0.000 0.999 319 S N -3.254 112.524 115.700 0.129 0.000 2.575 319 S HA 0.002 4.492 4.470 0.034 0.000 0.215 319 S C 1.472 176.081 174.600 0.014 0.000 0.966 319 S CA -0.437 57.774 58.200 0.019 0.000 0.911 319 S CB -1.066 62.084 63.200 -0.085 0.000 0.780 319 S HN 0.174 nan 8.310 nan 0.000 0.514 320 W N 2.437 123.837 121.300 0.167 0.000 2.800 320 W HA 0.217 4.898 4.660 0.034 0.000 0.249 320 W C 1.119 177.700 176.519 0.103 0.000 1.294 320 W CA 0.226 57.681 57.345 0.183 0.000 1.402 320 W CB 0.287 29.966 29.460 0.365 0.000 1.126 320 W HN 0.264 nan 8.180 nan 0.000 0.652 350 L N 0.260 121.666 121.223 0.305 0.000 2.387 350 L HA 0.755 5.115 4.340 0.034 0.000 0.266 350 L C 1.655 178.646 176.870 0.201 0.000 1.059 350 L CA 1.291 56.248 54.840 0.197 0.000 0.801 350 L CB 0.858 42.990 42.059 0.121 0.000 1.223 350 L HN 0.648 nan 8.230 nan 0.000 0.456 351 G N 0.213 109.066 108.800 0.089 0.000 2.159 351 G HA2 -0.270 3.711 3.960 0.034 0.000 0.256 351 G HA3 -0.270 3.711 3.960 0.034 0.000 0.256 351 G C 0.527 175.451 174.900 0.041 0.000 0.977 351 G CA -0.170 44.939 45.100 0.016 0.000 0.652 351 G HN 0.465 nan 8.290 nan 0.000 0.531 352 R N 0.265 120.831 120.500 0.110 0.000 2.449 352 R HA 0.437 4.797 4.340 0.034 0.000 0.296 352 R C 1.401 177.759 176.300 0.098 0.000 1.047 352 R CA 0.407 56.575 56.100 0.113 0.000 1.018 352 R CB 0.098 30.478 30.300 0.134 0.000 0.962 352 R HN 0.496 nan 8.270 nan 0.000 0.428 353 R N 1.657 122.215 120.500 0.096 0.000 3.922 353 R HA -0.223 4.137 4.340 0.034 0.000 0.447 353 R C -0.315 176.094 176.300 0.182 0.000 1.035 353 R CA 0.896 57.061 56.100 0.107 0.000 1.289 353 R CB -1.423 28.926 30.300 0.082 0.000 1.906 353 R HN 0.695 nan 8.270 nan 0.000 0.540 354 F N 0.823 120.758 119.950 -0.025 0.000 3.027 354 F HA -0.280 4.265 4.527 0.030 0.000 0.276 354 F C 1.084 176.850 175.800 -0.056 0.000 0.967 354 F CA 1.575 59.545 58.000 -0.049 0.000 0.929 354 F CB -1.190 37.775 39.000 -0.058 0.000 0.873 354 F HN 0.212 nan 8.300 nan 0.000 0.787 355 R N 0.038 120.625 120.500 0.146 0.000 2.237 355 R HA 0.070 4.430 4.340 0.034 0.000 0.219 355 R C 2.246 178.532 176.300 -0.024 0.000 1.080 355 R CA 0.988 57.101 56.100 0.022 0.000 0.995 355 R CB -0.200 30.117 30.300 0.028 0.000 0.875 355 R HN 0.455 nan 8.270 nan 0.000 0.462 356 A N 1.133 123.974 122.820 0.035 0.000 1.972 356 A HA -0.147 4.194 4.320 0.034 0.000 0.219 356 A C 2.011 179.525 177.584 -0.115 0.000 1.169 356 A CA 0.897 52.924 52.037 -0.016 0.000 0.635 356 A CB -0.305 18.721 19.000 0.043 0.000 0.810 356 A HN 0.220 nan 8.150 nan 0.000 0.446 357 L N 0.763 121.743 121.223 -0.404 0.000 1.989 357 L HA -0.236 4.124 4.340 0.034 0.000 0.211 357 L C 2.641 179.327 176.870 -0.307 0.000 1.071 357 L CA 2.732 57.277 54.840 -0.492 0.000 0.749 357 L CB -0.450 40.985 42.059 -1.039 0.000 0.890 357 L HN 0.605 nan 8.230 nan 0.000 0.431 358 K N -1.415 118.796 120.400 -0.315 0.000 2.148 358 K HA -0.189 4.151 4.320 0.034 0.000 0.204 358 K C 2.077 178.693 176.600 0.026 0.000 1.050 358 K CA 1.509 57.675 56.287 -0.203 0.000 0.942 358 K CB -0.763 31.637 32.500 -0.168 0.000 0.724 358 K HN 0.232 nan 8.250 nan 0.000 0.446 359 L N 0.931 122.185 121.223 0.052 0.000 2.046 359 L HA -0.084 4.276 4.340 0.034 0.000 0.208 359 L C 2.239 179.274 176.870 0.275 0.000 1.077 359 L CA 1.603 56.523 54.840 0.133 0.000 0.747 359 L CB -0.848 41.266 42.059 0.092 0.000 0.896 359 L HN 0.379 nan 8.230 nan 0.000 0.432 360 W N -0.331 121.002 121.300 0.054 0.000 2.333 360 W HA -0.274 4.399 4.660 0.023 0.000 0.316 360 W C 2.373 179.075 176.519 0.304 0.000 1.215 360 W CA 1.712 59.125 57.345 0.113 0.000 1.278 360 W CB -0.801 28.681 29.460 0.036 0.000 1.154 360 W HN 0.181 nan 8.180 nan 0.000 0.486 361 F N -0.107 119.875 119.950 0.053 0.000 2.134 361 F HA -0.212 4.335 4.527 0.033 0.000 0.299 361 F C 2.412 178.227 175.800 0.026 0.000 1.097 361 F CA 1.706 59.654 58.000 -0.086 0.000 1.264 361 F CB -1.468 37.504 39.000 -0.047 0.000 1.001 361 F HN -0.303 nan 8.300 nan 0.000 0.479 362 V N 0.035 120.133 119.914 0.306 0.000 2.307 362 V HA -0.270 3.870 4.120 0.034 0.000 0.245 362 V C 2.496 178.758 176.094 0.279 0.000 1.045 362 V CA 1.488 63.955 62.300 0.278 0.000 1.024 362 V CB -0.738 31.176 31.823 0.152 0.000 0.651 362 V HN 0.262 nan 8.190 nan 0.000 0.449 363 L N -0.575 120.817 121.223 0.281 0.000 2.083 363 L HA -0.186 4.174 4.340 0.034 0.000 0.209 363 L C 2.795 179.821 176.870 0.259 0.000 1.083 363 L CA 1.695 56.722 54.840 0.311 0.000 0.752 363 L CB -0.569 41.792 42.059 0.504 0.000 0.899 363 L HN 0.271 nan 8.230 nan 0.000 0.433 364 R N -0.114 120.518 120.500 0.220 0.000 2.073 364 R HA -0.058 4.303 4.340 0.034 0.000 0.229 364 R C 2.141 178.440 176.300 -0.002 0.000 1.120 364 R CA 1.047 57.188 56.100 0.069 0.000 0.967 364 R CB -0.196 30.032 30.300 -0.121 0.000 0.862 364 R HN 0.315 nan 8.270 nan 0.000 0.436 365 L N -0.995 120.232 121.223 0.006 0.000 2.446 365 L HA 0.018 4.379 4.340 0.034 0.000 0.219 365 L C 1.452 178.256 176.870 -0.111 0.000 1.116 365 L CA 0.555 55.354 54.840 -0.069 0.000 0.844 365 L CB -0.010 41.991 42.059 -0.097 0.000 0.970 365 L HN 0.149 nan 8.230 nan 0.000 0.457 366 Y N 0.290 120.583 120.300 -0.012 0.000 2.353 366 Y HA 0.310 4.880 4.550 0.033 0.000 0.294 366 Y C 1.651 177.538 175.900 -0.022 0.000 1.135 366 Y CA 0.620 58.709 58.100 -0.019 0.000 1.176 366 Y CB -0.098 38.345 38.460 -0.028 0.000 1.124 366 Y HN 0.134 nan 8.280 nan 0.000 0.537 367 G N -0.222 108.667 108.800 0.148 0.000 2.755 367 G HA2 -0.213 3.767 3.960 0.034 0.000 0.686 367 G HA3 -0.213 3.767 3.960 0.034 0.000 0.686 367 G C 0.568 175.505 174.900 0.062 0.000 1.427 367 G CA -0.355 44.783 45.100 0.063 0.000 0.873 367 G HN 0.131 nan 8.290 nan 0.000 0.580 368 V N 1.017 120.938 119.914 0.011 0.000 2.282 368 V HA -0.238 3.902 4.120 0.034 0.000 0.249 368 V C 2.675 178.768 176.094 -0.002 0.000 1.057 368 V CA 3.138 65.437 62.300 -0.003 0.000 1.032 368 V CB -0.885 30.918 31.823 -0.035 0.000 0.645 368 V HN 0.860 nan 8.190 nan 0.000 0.447 369 E N 0.319 120.517 120.200 -0.003 0.000 2.058 369 E HA -0.241 4.130 4.350 0.034 0.000 0.194 369 E C 2.164 178.775 176.600 0.017 0.000 0.997 369 E CA 1.520 57.918 56.400 -0.003 0.000 0.801 369 E CB -0.298 29.397 29.700 -0.007 0.000 0.746 369 E HN 0.572 nan 8.360 nan 0.000 0.450 370 N N 0.660 119.392 118.700 0.053 0.000 2.166 370 N HA -0.115 4.645 4.740 0.034 0.000 0.186 370 N C 1.921 177.486 175.510 0.092 0.000 1.019 370 N CA 0.816 53.928 53.050 0.103 0.000 0.856 370 N CB -0.169 38.426 38.487 0.180 0.000 0.993 370 N HN 0.159 nan 8.380 nan 0.000 0.426 371 L N 0.967 122.214 121.223 0.039 0.000 2.093 371 L HA -0.131 4.229 4.340 0.034 0.000 0.208 371 L C 2.339 179.165 176.870 -0.072 0.000 1.085 371 L CA 0.995 55.791 54.840 -0.073 0.000 0.755 371 L CB -0.368 41.632 42.059 -0.097 0.000 0.904 371 L HN 0.165 nan 8.230 nan 0.000 0.435 372 Q N -0.188 119.579 119.800 -0.055 0.000 2.084 372 Q HA -0.191 4.170 4.340 0.034 0.000 0.202 372 Q C 2.449 178.407 176.000 -0.071 0.000 0.978 372 Q CA 1.606 57.365 55.803 -0.074 0.000 0.844 372 Q CB -0.246 28.462 28.738 -0.050 0.000 0.898 372 Q HN 0.566 nan 8.270 nan 0.000 0.426 373 A N 0.323 123.125 122.820 -0.031 0.000 1.969 373 A HA -0.240 4.100 4.320 0.034 0.000 0.218 373 A C 1.743 179.296 177.584 -0.052 0.000 1.169 373 A CA 1.807 53.829 52.037 -0.024 0.000 0.635 373 A CB -0.709 18.299 19.000 0.013 0.000 0.810 373 A HN 0.493 nan 8.150 nan 0.000 0.445 374 H N 0.117 119.082 119.070 -0.175 0.000 2.293 374 H HA -0.102 4.475 4.556 0.034 0.000 0.300 374 H C 1.765 176.832 175.328 -0.435 0.000 1.082 374 H CA 2.063 57.934 56.048 -0.296 0.000 1.308 374 H CB -0.147 29.422 29.762 -0.322 0.000 1.375 374 H HN 0.302 nan 8.280 nan 0.000 0.495 375 I N 0.847 121.077 120.570 -0.567 0.000 2.163 375 I HA -0.255 3.936 4.170 0.034 0.000 0.243 375 I C 2.532 178.481 176.117 -0.281 0.000 1.085 375 I CA 1.513 62.384 61.300 -0.715 0.000 1.347 375 I CB -1.066 36.512 38.000 -0.704 0.000 1.044 375 I HN 0.353 nan 8.210 nan 0.000 0.408 376 R N 0.086 120.498 120.500 -0.147 0.000 2.081 376 R HA -0.116 4.244 4.340 0.034 0.000 0.235 376 R C 2.475 178.717 176.300 -0.096 0.000 1.131 376 R CA 1.121 57.210 56.100 -0.018 0.000 0.960 376 R CB -0.231 30.062 30.300 -0.012 0.000 0.856 376 R HN 0.333 nan 8.270 nan 0.000 0.436 377 R N -0.627 119.744 120.500 -0.215 0.000 2.081 377 R HA -0.112 4.249 4.340 0.034 0.000 0.235 377 R C 2.078 177.997 176.300 -0.634 0.000 1.131 377 R CA 1.490 57.305 56.100 -0.475 0.000 0.960 377 R CB -0.271 29.787 30.300 -0.403 0.000 0.856 377 R HN 0.523 nan 8.270 nan 0.000 0.436 378 H N -1.018 117.854 119.070 -0.330 0.000 2.357 378 H HA -0.124 4.453 4.556 0.035 0.000 0.301 378 H C 2.359 177.752 175.328 0.108 0.000 1.082 378 H CA 1.120 57.170 56.048 0.004 0.000 1.342 378 H CB 0.078 30.037 29.762 0.327 0.000 1.389 378 H HN 0.270 nan 8.280 nan 0.000 0.511 379 C N 1.047 120.502 119.300 0.258 0.000 2.413 379 C HA -0.128 4.353 4.460 0.034 0.000 0.276 379 C C 2.512 177.593 174.990 0.152 0.000 1.248 379 C CA 0.760 59.903 59.018 0.209 0.000 1.742 379 C CB -0.737 27.117 27.740 0.190 0.000 2.017 379 C HN 0.631 nan 8.230 nan 0.000 0.481 380 N N 0.697 119.435 118.700 0.063 0.000 2.166 380 N HA -0.073 4.687 4.740 0.034 0.000 0.186 380 N C 1.408 177.030 175.510 0.186 0.000 1.019 380 N CA 1.285 54.376 53.050 0.067 0.000 0.856 380 N CB -0.510 37.969 38.487 -0.013 0.000 0.993 380 N HN 0.377 nan 8.380 nan 0.000 0.426 381 F N 1.486 121.528 119.950 0.153 0.000 2.171 381 F HA -0.008 4.539 4.527 0.034 0.000 0.300 381 F C 2.436 178.309 175.800 0.122 0.000 1.090 381 F CA 0.275 58.353 58.000 0.131 0.000 1.293 381 F CB -1.217 37.852 39.000 0.115 0.000 1.013 381 F HN 0.000 nan 8.300 nan 0.000 0.486 382 A N -0.023 122.975 122.820 0.296 0.000 1.877 382 A HA -0.181 4.159 4.320 0.034 0.000 0.216 382 A C 2.371 180.069 177.584 0.191 0.000 1.186 382 A CA 1.444 53.598 52.037 0.194 0.000 0.620 382 A CB -0.599 18.491 19.000 0.149 0.000 0.822 382 A HN 0.233 nan 8.150 nan 0.000 0.443 383 K N -0.693 119.808 120.400 0.169 0.000 2.063 383 K HA -0.237 4.103 4.320 0.034 0.000 0.208 383 K C 2.405 179.063 176.600 0.096 0.000 1.048 383 K CA 1.757 58.116 56.287 0.120 0.000 0.928 383 K CB -0.226 32.340 32.500 0.111 0.000 0.713 383 K HN 0.721 nan 8.250 nan 0.000 0.442 384 Q N 0.157 120.043 119.800 0.143 0.000 2.030 384 Q HA -0.219 4.141 4.340 0.034 0.000 0.204 384 Q C 2.071 178.096 176.000 0.041 0.000 0.986 384 Q CA 1.710 57.576 55.803 0.105 0.000 0.843 384 Q CB -0.247 28.602 28.738 0.185 0.000 0.904 384 Q HN 0.259 nan 8.270 nan 0.000 0.420 385 F N 0.475 120.396 119.950 -0.048 0.000 2.095 385 F HA -0.135 4.413 4.527 0.034 0.000 0.298 385 F C 1.976 177.597 175.800 -0.299 0.000 1.104 385 F CA 2.003 59.914 58.000 -0.148 0.000 1.232 385 F CB -0.685 38.252 39.000 -0.104 0.000 0.987 385 F HN 0.203 nan 8.300 nan 0.000 0.475 386 G N -0.334 108.462 108.800 -0.006 0.000 2.440 386 G HA2 -0.291 3.689 3.960 0.034 0.000 0.218 386 G HA3 -0.291 3.689 3.960 0.034 0.000 0.218 386 G C 1.356 176.070 174.900 -0.311 0.000 1.154 386 G CA 1.113 46.128 45.100 -0.141 0.000 0.767 386 G HN 0.325 nan 8.290 nan 0.000 0.552 387 D N 0.553 120.810 120.400 -0.237 0.000 2.104 387 D HA -0.082 4.578 4.640 0.034 0.000 0.194 387 D C 2.657 178.701 176.300 -0.426 0.000 0.994 387 D CA 0.561 54.412 54.000 -0.249 0.000 0.830 387 D CB -0.348 40.366 40.800 -0.144 0.000 0.959 387 D HN 0.304 nan 8.370 nan 0.000 0.452 388 L N 0.187 121.048 121.223 -0.603 0.000 2.083 388 L HA -0.179 4.182 4.340 0.034 0.000 0.209 388 L C 2.793 178.696 176.870 -1.611 0.000 1.083 388 L CA 0.799 55.075 54.840 -0.942 0.000 0.752 388 L CB -0.405 41.079 42.059 -0.959 0.000 0.899 388 L HN 0.203 nan 8.230 nan 0.000 0.433 389 C N -0.007 118.189 119.300 -1.840 0.000 2.436 389 C HA -0.119 4.361 4.460 0.034 0.000 0.277 389 C C 2.911 177.396 174.990 -0.842 0.000 1.241 389 C CA 1.062 58.865 59.018 -2.025 0.000 1.721 389 C CB -0.581 26.292 27.740 -1.446 0.000 2.043 389 C HN 0.491 nan 8.230 nan 0.000 0.472 390 V N 1.194 120.804 119.914 -0.507 0.000 2.626 390 V HA 0.078 4.219 4.120 0.034 0.000 0.252 390 V C 2.580 178.580 176.094 -0.157 0.000 1.067 390 V CA 2.062 64.235 62.300 -0.212 0.000 1.081 390 V CB -1.751 29.989 31.823 -0.139 0.000 0.686 390 V HN 0.579 nan 8.190 nan 0.000 0.468 391 A N 0.198 122.874 122.820 -0.239 0.000 2.070 391 A HA -0.139 4.201 4.320 0.034 0.000 0.220 391 A C 1.408 178.958 177.584 -0.057 0.000 1.159 391 A CA 1.467 53.415 52.037 -0.148 0.000 0.656 391 A CB -0.586 18.300 19.000 -0.190 0.000 0.800 391 A HN 0.631 nan 8.150 nan 0.000 0.453 392 D N -0.096 120.286 120.400 -0.029 0.000 2.347 392 D HA 0.226 4.886 4.640 0.034 0.000 0.235 392 D C 1.232 177.657 176.300 0.209 0.000 1.149 392 D CA 0.565 54.675 54.000 0.183 0.000 0.850 392 D CB 1.124 42.203 40.800 0.465 0.000 1.061 392 D HN 0.228 nan 8.370 nan 0.000 0.487 393 S N 3.686 119.466 115.700 0.134 0.000 2.547 393 S HA -0.085 4.405 4.470 0.034 0.000 0.235 393 S C 1.465 176.119 174.600 0.089 0.000 0.980 393 S CA 0.338 58.595 58.200 0.094 0.000 0.941 393 S CB -0.024 63.208 63.200 0.053 0.000 0.763 393 S HN 0.475 nan 8.310 nan 0.000 0.532 394 R N -0.583 119.982 120.500 0.109 0.000 2.236 394 R HA 0.266 4.627 4.340 0.034 0.000 0.208 394 R C -0.444 175.731 176.300 -0.209 0.000 1.036 394 R CA 0.476 56.531 56.100 -0.074 0.000 1.001 394 R CB -0.026 30.163 30.300 -0.184 0.000 0.896 394 R HN 0.426 nan 8.270 nan 0.000 0.464 395 F N 0.600 120.634 119.950 0.139 0.000 2.523 395 F HA 0.272 4.819 4.527 0.034 0.000 0.329 395 F C 0.175 176.043 175.800 0.114 0.000 1.061 395 F CA -1.048 57.061 58.000 0.182 0.000 0.967 395 F CB 1.491 40.658 39.000 0.278 0.000 1.218 395 F HN -0.090 nan 8.300 nan 0.000 0.480 396 E N 1.083 121.497 120.200 0.358 0.000 2.356 396 E HA 0.527 4.898 4.350 0.034 0.000 0.275 396 E C -1.741 175.000 176.600 0.235 0.000 0.904 396 E CA -0.950 55.578 56.400 0.212 0.000 0.757 396 E CB 2.075 31.860 29.700 0.142 0.000 1.232 396 E HN 0.468 nan 8.360 nan 0.000 0.442 397 L N 1.487 122.797 121.223 0.144 0.000 2.426 397 L HA 0.283 4.644 4.340 0.034 0.000 0.271 397 L C 0.978 177.884 176.870 0.061 0.000 1.169 397 L CA 0.001 54.913 54.840 0.121 0.000 0.836 397 L CB 0.806 42.905 42.059 0.066 0.000 1.112 397 L HN 0.927 nan 8.230 nan 0.000 0.465 398 A N 2.502 125.303 122.820 -0.031 0.000 2.267 398 A HA 0.630 4.970 4.320 0.034 0.000 0.213 398 A C 0.625 178.103 177.584 -0.178 0.000 1.192 398 A CA 0.723 52.656 52.037 -0.173 0.000 0.851 398 A CB 0.099 18.805 19.000 -0.489 0.000 0.881 398 A HN 0.767 nan 8.150 nan 0.000 0.494 399 A N -0.074 122.681 122.820 -0.107 0.000 2.608 399 A HA 0.540 4.880 4.320 0.034 0.000 0.292 399 A C -0.623 176.977 177.584 0.025 0.000 1.066 399 A CA -0.350 51.683 52.037 -0.007 0.000 0.676 399 A CB 0.230 19.239 19.000 0.015 0.000 1.277 399 A HN 0.441 nan 8.150 nan 0.000 0.413 400 E N 1.208 121.440 120.200 0.053 0.000 2.413 400 E HA 0.348 4.719 4.350 0.034 0.000 0.263 400 E C -0.678 175.982 176.600 0.100 0.000 1.015 400 E CA -0.181 56.262 56.400 0.072 0.000 0.916 400 E CB 0.307 30.056 29.700 0.082 0.000 0.947 400 E HN 0.436 nan 8.360 nan 0.000 0.440 401 I N 3.210 123.839 120.570 0.098 0.000 2.533 401 I HA 0.057 4.247 4.170 0.034 0.000 0.284 401 I C 0.249 176.460 176.117 0.156 0.000 1.109 401 I CA 0.105 61.476 61.300 0.119 0.000 1.412 401 I CB 0.108 38.172 38.000 0.108 0.000 1.396 401 I HN 0.519 nan 8.210 nan 0.000 0.543 402 N N 7.569 126.382 118.700 0.189 0.000 2.235 402 N HA 0.468 5.228 4.740 0.034 0.000 0.293 402 N C -0.014 175.636 175.510 0.233 0.000 1.083 402 N CA -0.470 52.731 53.050 0.252 0.000 0.801 402 N CB 2.033 40.761 38.487 0.403 0.000 1.559 402 N HN 0.464 nan 8.380 nan 0.000 0.472 403 M N 0.013 119.730 119.600 0.195 0.000 7.319 403 M HA -0.220 4.281 4.480 0.034 0.000 0.313 403 M C 1.193 177.583 176.300 0.150 0.000 0.480 403 M CA 1.854 57.253 55.300 0.166 0.000 1.311 403 M CB -1.903 30.790 32.600 0.155 0.000 0.421 403 M HN 0.716 nan 8.290 nan 0.000 0.852 404 G N 1.058 109.877 108.800 0.033 0.000 3.383 404 G HA2 0.429 4.409 3.960 0.034 0.000 0.251 404 G HA3 0.429 4.409 3.960 0.034 0.000 0.251 404 G C -0.356 174.557 174.900 0.022 0.000 1.203 404 G CA 0.123 45.241 45.100 0.031 0.000 0.852 404 G HN 0.420 nan 8.290 nan 0.000 0.531 405 L N 0.561 121.823 121.223 0.066 0.000 2.385 405 L HA 0.719 5.079 4.340 0.034 0.000 0.273 405 L C -1.039 175.862 176.870 0.053 0.000 0.990 405 L CA -0.971 53.884 54.840 0.025 0.000 0.821 405 L CB 2.461 44.557 42.059 0.061 0.000 1.279 405 L HN -0.153 nan 8.230 nan 0.000 0.412 406 V N 4.114 124.043 119.914 0.025 0.000 2.409 406 V HA 0.429 4.570 4.120 0.034 0.000 0.291 406 V C -0.544 175.682 176.094 0.221 0.000 1.020 406 V CA -0.544 61.836 62.300 0.133 0.000 0.848 406 V CB 1.447 33.393 31.823 0.205 0.000 0.990 406 V HN 0.881 nan 8.190 nan 0.000 0.430 407 C N 6.734 126.129 119.300 0.158 0.000 2.295 407 C HA 0.874 5.354 4.460 0.034 0.000 0.331 407 C C -0.175 174.915 174.990 0.166 0.000 1.280 407 C CA -0.738 58.311 59.018 0.052 0.000 1.746 407 C CB -0.654 26.835 27.740 -0.418 0.000 2.328 407 C HN 0.843 nan 8.230 nan 0.000 0.521 408 F N 1.899 121.911 119.950 0.105 0.000 2.686 408 F HA 0.901 5.448 4.527 0.034 0.000 0.311 408 F C -0.786 175.193 175.800 0.299 0.000 1.128 408 F CA -1.275 56.835 58.000 0.182 0.000 0.946 408 F CB 1.290 40.427 39.000 0.229 0.000 1.336 408 F HN 0.651 nan 8.300 nan 0.000 0.457 409 R N 1.425 122.169 120.500 0.407 0.000 2.692 409 R HA 0.611 4.971 4.340 0.034 0.000 0.269 409 R C -2.134 174.430 176.300 0.441 0.000 1.030 409 R CA -1.120 55.174 56.100 0.324 0.000 0.882 409 R CB 1.589 32.024 30.300 0.225 0.000 1.250 409 R HN 0.884 nan 8.270 nan 0.000 0.465 410 L N 2.385 123.729 121.223 0.201 0.000 2.453 410 L HA 0.187 4.548 4.340 0.034 0.000 0.272 410 L C 0.292 177.135 176.870 -0.044 0.000 1.182 410 L CA -0.088 54.636 54.840 -0.193 0.000 0.858 410 L CB 0.500 42.401 42.059 -0.264 0.000 1.120 410 L HN 0.544 nan 8.230 nan 0.000 0.474 411 K N 2.634 122.993 120.400 -0.068 0.000 2.489 411 K HA 0.333 4.674 4.320 0.034 0.000 0.278 411 K C 0.533 177.117 176.600 -0.027 0.000 1.000 411 K CA 0.740 57.019 56.287 -0.013 0.000 1.012 411 K CB 0.363 32.855 32.500 -0.013 0.000 0.903 411 K HN 0.853 nan 8.250 nan 0.000 0.485 412 G N 1.000 109.803 108.800 0.003 0.000 2.280 412 G HA2 -0.154 3.826 3.960 0.034 0.000 0.277 412 G HA3 -0.154 3.826 3.960 0.034 0.000 0.277 412 G C -0.803 174.105 174.900 0.014 0.000 1.288 412 G CA -0.423 44.676 45.100 -0.002 0.000 1.075 412 G HN 0.696 nan 8.290 nan 0.000 0.480 413 S N 0.359 116.058 115.700 -0.000 0.000 2.592 413 S HA 0.385 4.875 4.470 0.034 0.000 0.271 413 S C 1.332 175.933 174.600 0.000 0.000 1.326 413 S CA 0.409 58.607 58.200 -0.002 0.000 1.024 413 S CB 1.410 64.595 63.200 -0.024 0.000 0.921 413 S HN 0.673 nan 8.310 nan 0.000 0.527 414 N N 2.313 121.013 118.700 0.000 0.000 2.094 414 N HA -0.163 4.597 4.740 0.034 0.000 0.191 414 N C 1.718 177.106 175.510 -0.203 0.000 1.023 414 N CA 1.774 54.797 53.050 -0.046 0.000 0.857 414 N CB -0.492 37.967 38.487 -0.047 0.000 1.013 414 N HN 0.829 nan 8.380 nan 0.000 0.426 415 E N 1.317 121.424 120.200 -0.155 0.000 2.110 415 E HA -0.210 4.160 4.350 0.034 0.000 0.193 415 E C 1.874 178.389 176.600 -0.140 0.000 0.988 415 E CA 0.890 57.186 56.400 -0.174 0.000 0.804 415 E CB -0.516 29.116 29.700 -0.112 0.000 0.745 415 E HN 0.645 nan 8.360 nan 0.000 0.458 416 R N 0.999 121.448 120.500 -0.086 0.000 2.148 416 R HA 0.036 4.397 4.340 0.034 0.000 0.223 416 R C 1.754 178.032 176.300 -0.037 0.000 1.088 416 R CA 1.073 57.139 56.100 -0.057 0.000 0.985 416 R CB -0.308 29.966 30.300 -0.042 0.000 0.880 416 R HN 0.031 nan 8.270 nan 0.000 0.451 417 N N 1.278 119.965 118.700 -0.022 0.000 2.216 417 N HA -0.118 4.642 4.740 0.034 0.000 0.183 417 N C 1.378 176.924 175.510 0.060 0.000 1.017 417 N CA 1.413 54.512 53.050 0.081 0.000 0.861 417 N CB -0.020 38.611 38.487 0.240 0.000 0.986 417 N HN 0.485 nan 8.380 nan 0.000 0.428 418 E N 1.107 121.147 120.200 -0.268 0.000 2.077 418 E HA -0.111 4.259 4.350 0.034 0.000 0.193 418 E C 2.005 178.548 176.600 -0.096 0.000 0.989 418 E CA 1.041 57.256 56.400 -0.309 0.000 0.800 418 E CB -0.066 29.325 29.700 -0.515 0.000 0.746 418 E HN 0.316 nan 8.360 nan 0.000 0.452 419 A N 1.363 124.131 122.820 -0.086 0.000 1.902 419 A HA -0.182 4.158 4.320 0.034 0.000 0.217 419 A C 2.186 179.762 177.584 -0.013 0.000 1.181 419 A CA 1.133 53.142 52.037 -0.046 0.000 0.623 419 A CB -0.582 18.391 19.000 -0.045 0.000 0.818 419 A HN 0.222 nan 8.150 nan 0.000 0.443 420 L N -0.579 120.651 121.223 0.012 0.000 1.989 420 L HA -0.141 4.219 4.340 0.034 0.000 0.211 420 L C 2.323 179.215 176.870 0.037 0.000 1.071 420 L CA 2.292 57.158 54.840 0.044 0.000 0.749 420 L CB -0.729 41.389 42.059 0.097 0.000 0.890 420 L HN 0.394 nan 8.230 nan 0.000 0.431 421 L N -0.171 121.080 121.223 0.047 0.000 2.042 421 L HA -0.262 4.098 4.340 0.034 0.000 0.210 421 L C 2.625 179.478 176.870 -0.029 0.000 1.076 421 L CA 2.258 57.102 54.840 0.007 0.000 0.749 421 L CB -0.676 41.409 42.059 0.044 0.000 0.893 421 L HN 0.391 nan 8.230 nan 0.000 0.432 422 K N -0.775 119.616 120.400 -0.015 0.000 2.057 422 K HA -0.200 4.140 4.320 0.034 0.000 0.207 422 K C 2.289 178.872 176.600 -0.028 0.000 1.049 422 K CA 1.495 57.767 56.287 -0.025 0.000 0.931 422 K CB -0.078 32.408 32.500 -0.022 0.000 0.714 422 K HN 0.327 nan 8.250 nan 0.000 0.440 423 R N 0.314 120.802 120.500 -0.020 0.000 2.073 423 R HA -0.085 4.275 4.340 0.034 0.000 0.234 423 R C 2.409 178.693 176.300 -0.026 0.000 1.134 423 R CA 1.731 57.819 56.100 -0.019 0.000 0.952 423 R CB -0.403 29.892 30.300 -0.009 0.000 0.850 423 R HN 0.235 nan 8.270 nan 0.000 0.433 424 I N 1.365 121.920 120.570 -0.025 0.000 2.127 424 I HA -0.315 3.875 4.170 0.034 0.000 0.241 424 I C 1.773 177.855 176.117 -0.057 0.000 1.075 424 I CA 1.251 62.531 61.300 -0.034 0.000 1.334 424 I CB -0.408 37.576 38.000 -0.028 0.000 1.040 424 I HN 0.173 nan 8.210 nan 0.000 0.405 425 N N 1.106 119.754 118.700 -0.087 0.000 2.166 425 N HA -0.125 4.635 4.740 0.034 0.000 0.186 425 N C 1.853 177.336 175.510 -0.044 0.000 1.019 425 N CA 1.573 54.569 53.050 -0.091 0.000 0.856 425 N CB -0.754 37.652 38.487 -0.136 0.000 0.993 425 N HN 0.443 nan 8.380 nan 0.000 0.426 426 G N 0.488 109.262 108.800 -0.043 0.000 2.471 426 G HA2 -0.196 3.784 3.960 0.034 0.000 0.219 426 G HA3 -0.196 3.784 3.960 0.034 0.000 0.219 426 G C 1.685 176.543 174.900 -0.070 0.000 1.125 426 G CA 0.159 45.234 45.100 -0.041 0.000 0.775 426 G HN 0.281 nan 8.290 nan 0.000 0.548 427 R N -0.321 120.125 120.500 -0.089 0.000 2.148 427 R HA 0.113 4.473 4.340 0.034 0.000 0.223 427 R C 1.959 178.049 176.300 -0.351 0.000 1.088 427 R CA 0.590 56.594 56.100 -0.160 0.000 0.985 427 R CB -0.098 30.156 30.300 -0.077 0.000 0.880 427 R HN 0.381 nan 8.270 nan 0.000 0.451 428 G N 0.422 109.091 108.800 -0.219 0.000 2.153 428 G HA2 -0.273 3.707 3.960 0.034 0.000 0.252 428 G HA3 -0.273 3.707 3.960 0.034 0.000 0.252 428 G C 0.376 175.159 174.900 -0.194 0.000 0.994 428 G CA 0.623 45.613 45.100 -0.183 0.000 0.698 428 G HN 0.426 nan 8.290 nan 0.000 0.521 429 H N -0.599 118.513 119.070 0.069 0.000 2.476 429 H HA 0.331 4.908 4.556 0.034 0.000 0.292 429 H C 1.749 177.189 175.328 0.187 0.000 1.019 429 H CA 1.330 57.462 56.048 0.140 0.000 1.330 429 H CB 0.522 30.349 29.762 0.109 0.000 1.451 429 H HN 0.776 nan 8.280 nan 0.000 0.535 430 I N -2.102 118.594 120.570 0.210 0.000 3.174 430 I HA 0.498 4.688 4.170 0.034 0.000 0.313 430 I C -0.883 175.256 176.117 0.037 0.000 1.155 430 I CA -1.278 60.115 61.300 0.155 0.000 0.977 430 I CB 3.286 41.410 38.000 0.206 0.000 1.248 430 I HN -0.143 nan 8.210 nan 0.000 0.453 431 H N 2.126 121.076 119.070 -0.200 0.000 2.589 431 H HA 0.790 5.366 4.556 0.034 0.000 0.351 431 H C -1.787 173.356 175.328 -0.309 0.000 1.074 431 H CA -0.419 55.375 56.048 -0.424 0.000 1.203 431 H CB 1.617 30.703 29.762 -1.127 0.000 1.558 431 H HN 0.647 nan 8.280 nan 0.000 0.522 432 L N 4.402 125.247 121.223 -0.629 0.000 2.279 432 L HA 0.655 5.015 4.340 0.034 0.000 0.262 432 L C -0.613 175.891 176.870 -0.610 0.000 1.019 432 L CA -1.506 53.087 54.840 -0.412 0.000 0.823 432 L CB 2.177 44.115 42.059 -0.201 0.000 1.358 432 L HN 0.529 nan 8.230 nan 0.000 0.432 433 V N -1.532 118.109 119.914 -0.456 0.000 2.769 433 V HA 0.749 4.889 4.120 0.034 0.000 0.312 433 V C -2.754 173.064 176.094 -0.461 0.000 1.061 433 V CA -1.985 60.008 62.300 -0.511 0.000 0.931 433 V CB 1.692 32.955 31.823 -0.932 0.000 1.010 433 V HN 0.546 nan 8.190 nan 0.000 0.433 434 P HA 0.823 nan 4.420 nan 0.000 0.285 434 P C -0.810 176.193 177.300 -0.494 0.000 1.269 434 P CA -0.462 62.321 63.100 -0.529 0.000 0.844 434 P CB 2.231 33.673 31.700 -0.431 0.000 1.094 435 A N 0.965 123.233 122.820 -0.919 0.000 2.602 435 A HA 0.763 5.104 4.320 0.034 0.000 0.290 435 A C -1.361 175.492 177.584 -1.219 0.000 1.114 435 A CA -0.624 50.889 52.037 -0.873 0.000 0.683 435 A CB 1.583 20.140 19.000 -0.738 0.000 1.281 435 A HN 0.499 nan 8.150 nan 0.000 0.416 436 K N 0.702 120.691 120.400 -0.685 0.000 2.553 436 K HA 0.669 5.010 4.320 0.034 0.000 0.250 436 K C -2.048 174.480 176.600 -0.121 0.000 0.953 436 K CA -0.323 55.749 56.287 -0.360 0.000 0.800 436 K CB 1.386 33.811 32.500 -0.125 0.000 1.243 436 K HN 0.609 nan 8.250 nan 0.000 0.435 437 I N 4.753 125.362 120.570 0.065 0.000 2.411 437 I HA 0.226 4.416 4.170 0.034 0.000 0.284 437 I C -0.527 175.655 176.117 0.108 0.000 1.012 437 I CA -0.872 60.478 61.300 0.084 0.000 1.119 437 I CB 1.637 39.669 38.000 0.054 0.000 1.261 437 I HN 0.676 nan 8.210 nan 0.000 0.448 438 K N 4.656 125.101 120.400 0.074 0.000 4.814 438 K HA -0.258 4.083 4.320 0.034 0.000 0.295 438 K C 0.235 176.887 176.600 0.088 0.000 0.828 438 K CA 0.804 57.138 56.287 0.078 0.000 0.895 438 K CB -0.827 31.729 32.500 0.093 0.000 1.810 438 K HN 0.864 nan 8.250 nan 0.000 0.418 439 D N -0.994 119.450 120.400 0.073 0.000 3.018 439 D HA -0.192 4.468 4.640 0.034 0.000 0.224 439 D C -0.763 175.604 176.300 0.112 0.000 1.185 439 D CA 1.510 55.556 54.000 0.078 0.000 0.858 439 D CB -0.147 40.689 40.800 0.059 0.000 1.112 439 D HN 0.222 nan 8.370 nan 0.000 0.415 440 V N 1.817 121.821 119.914 0.150 0.000 2.311 440 V HA 0.280 4.420 4.120 0.034 0.000 0.275 440 V C -0.080 176.164 176.094 0.249 0.000 1.022 440 V CA -0.815 61.614 62.300 0.215 0.000 0.830 440 V CB 0.817 32.790 31.823 0.250 0.000 1.012 440 V HN 0.187 nan 8.190 nan 0.000 0.452 441 Y N 7.554 127.890 120.300 0.061 0.000 2.304 441 Y HA 0.667 5.237 4.550 0.034 0.000 0.328 441 Y C -0.412 175.510 175.900 0.036 0.000 1.123 441 Y CA -0.615 57.444 58.100 -0.069 0.000 1.218 441 Y CB 0.819 39.236 38.460 -0.073 0.000 1.207 441 Y HN 0.608 nan 8.280 nan 0.000 0.495 442 F N 4.085 123.740 119.950 -0.491 0.000 2.662 442 F HA 0.667 5.215 4.527 0.034 0.000 0.312 442 F C -2.179 173.262 175.800 -0.599 0.000 1.113 442 F CA -1.779 55.997 58.000 -0.373 0.000 0.951 442 F CB 0.820 39.706 39.000 -0.190 0.000 1.344 442 F HN 0.252 nan 8.300 nan 0.000 0.462 443 L N 1.895 122.917 121.223 -0.336 0.000 2.343 443 L HA 0.672 5.033 4.340 0.034 0.000 0.275 443 L C -0.362 176.302 176.870 -0.342 0.000 1.056 443 L CA -0.880 53.642 54.840 -0.531 0.000 0.804 443 L CB 1.552 43.152 42.059 -0.764 0.000 1.203 443 L HN 0.709 nan 8.230 nan 0.000 0.440 444 R N 2.484 122.845 120.500 -0.230 0.000 2.494 444 R HA 0.513 4.873 4.340 0.034 0.000 0.305 444 R C -0.723 175.514 176.300 -0.105 0.000 0.959 444 R CA -0.672 55.377 56.100 -0.085 0.000 0.864 444 R CB 2.288 32.483 30.300 -0.174 0.000 1.159 444 R HN 0.438 nan 8.270 nan 0.000 0.446 445 M N 3.205 122.759 119.600 -0.076 0.000 2.036 445 M HA 0.430 4.930 4.480 0.034 0.000 0.337 445 M C -1.362 174.731 176.300 -0.345 0.000 1.012 445 M CA -0.483 54.562 55.300 -0.424 0.000 0.962 445 M CB 1.235 33.234 32.600 -1.002 0.000 1.423 445 M HN 0.744 nan 8.290 nan 0.000 0.405 446 A N 5.510 128.191 122.820 -0.231 0.000 2.305 446 A HA 0.717 5.057 4.320 0.034 0.000 0.322 446 A C -0.503 177.085 177.584 0.006 0.000 1.187 446 A CA -0.674 51.283 52.037 -0.134 0.000 0.825 446 A CB 0.514 19.414 19.000 -0.166 0.000 1.164 446 A HN 0.822 nan 8.150 nan 0.000 0.498 447 I N 2.419 122.978 120.570 -0.018 0.000 2.421 447 I HA 0.083 4.274 4.170 0.034 0.000 0.291 447 I C 0.615 176.754 176.117 0.037 0.000 1.089 447 I CA 0.211 61.510 61.300 -0.002 0.000 1.354 447 I CB 0.533 38.433 38.000 -0.166 0.000 1.413 447 I HN 0.740 nan 8.210 nan 0.000 0.513 448 C N 2.523 121.915 119.300 0.152 0.000 2.393 448 C HA 0.123 4.603 4.460 0.034 0.000 0.332 448 C C 1.497 176.683 174.990 0.327 0.000 1.423 448 C CA -0.079 59.088 59.018 0.249 0.000 2.097 448 C CB -0.063 27.845 27.740 0.280 0.000 2.274 448 C HN 0.751 nan 8.230 nan 0.000 0.570 449 S N 1.709 117.582 115.700 0.287 0.000 2.549 449 S HA 0.082 4.573 4.470 0.034 0.000 0.283 449 S C 1.361 176.163 174.600 0.336 0.000 1.320 449 S CA -0.337 58.065 58.200 0.336 0.000 1.058 449 S CB 0.344 63.743 63.200 0.332 0.000 0.882 449 S HN 0.601 nan 8.310 nan 0.000 0.498 450 R N 3.138 123.742 120.500 0.174 0.000 2.280 450 R HA 0.009 4.370 4.340 0.034 0.000 0.207 450 R C 0.513 176.777 176.300 -0.061 0.000 1.043 450 R CA 1.323 57.475 56.100 0.087 0.000 1.006 450 R CB -0.422 29.749 30.300 -0.215 0.000 0.885 450 R HN 0.605 nan 8.270 nan 0.000 0.467 451 F N 1.643 121.749 119.950 0.261 0.000 2.797 451 F HA 0.185 4.733 4.527 0.034 0.000 0.302 451 F C 0.511 176.421 175.800 0.183 0.000 1.130 451 F CA -0.113 57.998 58.000 0.186 0.000 1.387 451 F CB -0.116 38.944 39.000 0.100 0.000 1.107 451 F HN -0.175 nan 8.300 nan 0.000 0.577 452 T N 1.595 116.355 114.554 0.343 0.000 2.940 452 T HA 0.198 4.568 4.350 0.034 0.000 0.309 452 T C 0.115 174.891 174.700 0.126 0.000 1.056 452 T CA 0.135 62.347 62.100 0.188 0.000 1.137 452 T CB 0.634 69.586 68.868 0.139 0.000 0.976 452 T HN 0.204 nan 8.240 nan 0.000 0.547 453 Q N 0.630 120.328 119.800 -0.170 0.000 2.433 453 Q HA 0.431 4.791 4.340 0.034 0.000 0.279 453 Q C 1.296 176.914 176.000 -0.637 0.000 1.105 453 Q CA -0.715 54.955 55.803 -0.222 0.000 0.815 453 Q CB 1.683 30.416 28.738 -0.009 0.000 1.403 453 Q HN 0.607 nan 8.270 nan 0.000 0.435 454 S N 0.988 116.438 115.700 -0.417 0.000 2.381 454 S HA -0.236 4.254 4.470 0.034 0.000 0.230 454 S C 1.348 175.870 174.600 -0.130 0.000 1.052 454 S CA 2.303 60.365 58.200 -0.230 0.000 1.068 454 S CB -0.059 63.209 63.200 0.113 0.000 0.918 454 S HN 0.685 nan 8.310 nan 0.000 0.448 455 E N 0.874 121.038 120.200 -0.059 0.000 2.268 455 E HA -0.122 4.248 4.350 0.034 0.000 0.195 455 E C 1.414 178.037 176.600 0.038 0.000 0.995 455 E CA 0.893 57.298 56.400 0.009 0.000 0.836 455 E CB -0.699 29.010 29.700 0.016 0.000 0.763 455 E HN 0.582 nan 8.360 nan 0.000 0.491 456 D N 0.894 121.278 120.400 -0.028 0.000 2.178 456 D HA -0.116 4.544 4.640 0.034 0.000 0.201 456 D C 1.853 178.245 176.300 0.154 0.000 0.980 456 D CA 0.924 54.957 54.000 0.054 0.000 0.842 456 D CB -0.066 40.722 40.800 -0.020 0.000 0.948 456 D HN 0.150 nan 8.370 nan 0.000 0.472 457 M N 0.617 120.264 119.600 0.077 0.000 2.132 457 M HA -0.086 4.414 4.480 0.034 0.000 0.263 457 M C 1.997 178.456 176.300 0.266 0.000 1.065 457 M CA 1.213 56.651 55.300 0.230 0.000 1.122 457 M CB -0.962 31.746 32.600 0.179 0.000 1.365 457 M HN 0.084 nan 8.290 nan 0.000 0.411 458 E N -0.889 119.413 120.200 0.169 0.000 2.072 458 E HA -0.223 4.148 4.350 0.034 0.000 0.191 458 E C 1.977 178.681 176.600 0.173 0.000 0.985 458 E CA 1.245 57.736 56.400 0.152 0.000 0.801 458 E CB -0.396 29.369 29.700 0.109 0.000 0.750 458 E HN 0.498 nan 8.360 nan 0.000 0.452 459 Y N 1.581 121.924 120.300 0.071 0.000 2.114 459 Y HA -0.259 4.312 4.550 0.034 0.000 0.284 459 Y C 2.517 178.461 175.900 0.073 0.000 1.143 459 Y CA 1.821 59.949 58.100 0.046 0.000 1.135 459 Y CB -0.077 38.403 38.460 0.033 0.000 0.980 459 Y HN -0.094 nan 8.280 nan 0.000 0.499 460 S N 0.377 116.229 115.700 0.252 0.000 2.368 460 S HA -0.233 4.257 4.470 0.034 0.000 0.225 460 S C 1.718 176.408 174.600 0.150 0.000 1.030 460 S CA 1.223 59.565 58.200 0.236 0.000 0.999 460 S CB -0.845 62.596 63.200 0.401 0.000 0.844 460 S HN 0.757 nan 8.310 nan 0.000 0.459 461 W N 2.474 123.788 121.300 0.024 0.000 2.355 461 W HA -0.114 4.566 4.660 0.034 0.000 0.309 461 W C 1.709 178.072 176.519 -0.260 0.000 1.206 461 W CA 1.250 58.399 57.345 -0.326 0.000 1.284 461 W CB -0.273 28.828 29.460 -0.598 0.000 1.145 461 W HN 0.271 nan 8.180 nan 0.000 0.502 462 K N 0.033 120.211 120.400 -0.369 0.000 2.152 462 K HA -0.260 4.080 4.320 0.034 0.000 0.206 462 K C 1.795 178.107 176.600 -0.480 0.000 1.048 462 K CA 1.926 57.971 56.287 -0.404 0.000 0.933 462 K CB -0.315 32.060 32.500 -0.208 0.000 0.721 462 K HN -0.007 nan 8.250 nan 0.000 0.447 463 E N 0.982 120.891 120.200 -0.486 0.000 2.072 463 E HA -0.133 4.238 4.350 0.034 0.000 0.191 463 E C 1.761 178.154 176.600 -0.345 0.000 0.985 463 E CA 1.083 57.246 56.400 -0.395 0.000 0.801 463 E CB -0.129 29.348 29.700 -0.372 0.000 0.750 463 E HN -0.009 nan 8.360 nan 0.000 0.452 464 V N 0.309 119.936 119.914 -0.480 0.000 2.255 464 V HA -0.273 3.868 4.120 0.034 0.000 0.247 464 V C 2.498 178.278 176.094 -0.522 0.000 1.051 464 V CA 2.046 64.049 62.300 -0.496 0.000 1.018 464 V CB -0.986 30.366 31.823 -0.786 0.000 0.641 464 V HN 0.372 nan 8.190 nan 0.000 0.445 465 S N -0.459 114.706 115.700 -0.892 0.000 2.368 465 S HA -0.189 4.301 4.470 0.034 0.000 0.225 465 S C 2.105 176.582 174.600 -0.205 0.000 1.030 465 S CA 1.628 59.532 58.200 -0.494 0.000 0.999 465 S CB -0.357 62.505 63.200 -0.563 0.000 0.844 465 S HN 0.622 nan 8.310 nan 0.000 0.459 466 A N 1.159 123.837 122.820 -0.236 0.000 1.933 466 A HA 0.212 4.553 4.320 0.034 0.000 0.218 466 A C 2.434 179.972 177.584 -0.076 0.000 1.175 466 A CA 1.782 53.740 52.037 -0.131 0.000 0.628 466 A CB -1.280 17.633 19.000 -0.145 0.000 0.814 466 A HN 0.724 nan 8.150 nan 0.000 0.444 467 A N -0.096 122.676 122.820 -0.080 0.000 1.902 467 A HA 0.167 4.507 4.320 0.034 0.000 0.217 467 A C 2.485 180.070 177.584 0.001 0.000 1.181 467 A CA 2.006 54.027 52.037 -0.028 0.000 0.623 467 A CB -0.962 18.026 19.000 -0.020 0.000 0.818 467 A HN 1.042 nan 8.150 nan 0.000 0.443 468 A N 0.040 122.878 122.820 0.029 0.000 1.933 468 A HA -0.169 4.171 4.320 0.034 0.000 0.218 468 A C 1.744 179.340 177.584 0.020 0.000 1.175 468 A CA 1.903 53.975 52.037 0.059 0.000 0.628 468 A CB -0.559 18.537 19.000 0.160 0.000 0.814 468 A HN 0.459 nan 8.150 nan 0.000 0.444 469 D N -0.525 119.882 120.400 0.011 0.000 2.097 469 D HA -0.155 4.505 4.640 0.034 0.000 0.195 469 D C 1.895 178.193 176.300 -0.004 0.000 0.989 469 D CA 1.500 55.501 54.000 0.002 0.000 0.827 469 D CB -0.398 40.397 40.800 -0.008 0.000 0.966 469 D HN 0.674 nan 8.370 nan 0.000 0.456 470 E N -0.274 119.921 120.200 -0.007 0.000 2.110 470 E HA -0.151 4.219 4.350 0.034 0.000 0.193 470 E C 2.046 178.642 176.600 -0.006 0.000 0.988 470 E CA 0.512 56.908 56.400 -0.006 0.000 0.804 470 E CB -0.029 29.667 29.700 -0.006 0.000 0.745 470 E HN 0.197 nan 8.360 nan 0.000 0.458 471 M N 0.389 119.986 119.600 -0.005 0.000 2.099 471 M HA -0.164 4.336 4.480 0.034 0.000 0.262 471 M C 1.904 178.197 176.300 -0.011 0.000 1.067 471 M CA 1.550 56.845 55.300 -0.008 0.000 1.124 471 M CB 0.086 32.682 32.600 -0.006 0.000 1.353 471 M HN 0.021 nan 8.290 nan 0.000 0.410 472 E N -0.119 120.074 120.200 -0.011 0.000 2.058 472 E HA -0.270 4.100 4.350 0.034 0.000 0.194 472 E C 1.631 178.226 176.600 -0.010 0.000 0.997 472 E CA 1.358 57.750 56.400 -0.013 0.000 0.801 472 E CB -0.077 29.617 29.700 -0.010 0.000 0.746 472 E HN 0.503 nan 8.360 nan 0.000 0.450 473 Q N 0.478 120.273 119.800 -0.007 0.000 2.491 473 Q HA 0.035 4.396 4.340 0.034 0.000 0.214 473 Q C -0.632 175.364 176.000 -0.006 0.000 0.970 473 Q CA 0.596 56.396 55.803 -0.006 0.000 0.960 473 Q CB 0.255 28.991 28.738 -0.004 0.000 0.996 473 Q HN 0.200 nan 8.270 nan 0.000 0.524 474 E N -0.572 119.623 120.200 -0.008 0.000 2.256 474 E HA 0.323 4.693 4.350 0.034 0.000 0.267 474 E C -0.662 175.932 176.600 -0.011 0.000 0.892 474 E CA -0.561 55.834 56.400 -0.009 0.000 0.775 474 E CB 1.620 31.314 29.700 -0.010 0.000 1.207 474 E HN 0.108 nan 8.360 nan 0.000 0.420 475 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 475 Q HA 0.000 4.360 4.340 0.034 0.000 0.214 475 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 475 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 475 Q HN 0.000 nan 8.270 nan 0.000 0.481