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 2cda_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG TDREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.207 0.000 1.302 2 K N 2.702 123.144 120.400 0.070 0.000 2.379 2 K HA 0.650 4.970 4.320 0.001 0.000 0.284 2 K C -0.938 175.795 176.600 0.221 0.000 1.044 2 K CA 0.330 56.698 56.287 0.135 0.000 0.974 2 K CB 0.755 33.374 32.500 0.199 0.000 0.962 2 K HN 0.632 nan 8.250 nan 0.000 0.474 3 A N 4.582 127.486 122.820 0.139 0.000 2.569 3 A HA 0.639 4.960 4.320 0.001 0.000 0.290 3 A C -1.169 176.478 177.584 0.105 0.000 1.136 3 A CA -0.921 51.212 52.037 0.161 0.000 0.710 3 A CB 1.038 20.054 19.000 0.027 0.000 1.303 3 A HN 0.691 nan 8.150 nan 0.000 0.413 4 I N 1.771 122.414 120.570 0.122 0.000 2.382 4 I HA 0.427 4.597 4.170 0.001 0.000 0.285 4 I C -0.691 175.449 176.117 0.038 0.000 1.007 4 I CA -0.309 61.027 61.300 0.059 0.000 1.142 4 I CB 1.073 39.129 38.000 0.092 0.000 1.289 4 I HN 0.643 nan 8.210 nan 0.000 0.453 5 I N 5.470 126.035 120.570 -0.009 0.000 2.740 5 I HA 0.882 5.052 4.170 0.001 0.000 0.303 5 I C -0.574 175.562 176.117 0.031 0.000 1.044 5 I CA -0.905 60.402 61.300 0.011 0.000 1.064 5 I CB 2.199 40.117 38.000 -0.137 0.000 1.249 5 I HN 0.312 nan 8.210 nan 0.000 0.433 6 V N 1.599 121.564 119.914 0.084 0.000 3.078 6 V HA 0.642 4.763 4.120 0.001 0.000 0.311 6 V C -0.650 175.503 176.094 0.098 0.000 1.138 6 V CA -0.918 61.422 62.300 0.068 0.000 1.007 6 V CB 1.933 33.788 31.823 0.053 0.000 1.045 6 V HN 0.844 nan 8.190 nan 0.000 0.432 7 K N 2.301 122.742 120.400 0.070 0.000 2.753 7 K HA 0.490 4.811 4.320 0.001 0.000 0.185 7 K C -2.874 173.751 176.600 0.041 0.000 1.071 7 K CA -1.400 54.930 56.287 0.071 0.000 0.999 7 K CB 1.451 33.994 32.500 0.070 0.000 1.244 7 K HN 0.547 nan 8.250 nan 0.000 0.594 8 P HA 0.072 nan 4.420 nan 0.000 0.272 8 P C -1.950 175.358 177.300 0.013 0.000 1.240 8 P CA -1.082 62.031 63.100 0.021 0.000 0.791 8 P CB 0.255 31.968 31.700 0.022 0.000 0.978 9 P HA 0.046 nan 4.420 nan 0.000 0.257 9 P C -0.504 176.798 177.300 0.003 0.000 1.325 9 P CA 0.241 63.342 63.100 0.002 0.000 0.850 9 P CB 0.064 31.760 31.700 -0.007 0.000 1.324 10 N N 1.190 119.895 118.700 0.008 0.000 2.479 10 N HA 0.193 4.933 4.740 0.001 0.000 0.257 10 N C 0.496 176.013 175.510 0.012 0.000 1.232 10 N CA 0.044 53.100 53.050 0.009 0.000 0.920 10 N CB 0.878 39.373 38.487 0.012 0.000 1.105 10 N HN 0.075 nan 8.380 nan 0.000 0.444 11 A N 0.665 123.490 122.820 0.009 0.000 2.386 11 A HA 0.616 4.936 4.320 0.001 0.000 0.248 11 A C 0.897 178.488 177.584 0.011 0.000 1.082 11 A CA 0.474 52.518 52.037 0.011 0.000 0.789 11 A CB -0.073 18.932 19.000 0.008 0.000 1.025 11 A HN 0.908 nan 8.150 nan 0.000 0.490 12 G N -1.688 107.119 108.800 0.012 0.000 2.465 12 G HA2 0.467 4.427 3.960 0.001 0.000 0.681 12 G HA3 0.467 4.427 3.960 0.001 0.000 0.681 12 G C -1.052 173.854 174.900 0.011 0.000 1.340 12 G CA -0.102 45.003 45.100 0.009 0.000 0.884 12 G HN 2.192 nan 8.290 nan 0.000 0.650 13 V N 1.118 121.034 119.914 0.004 0.000 2.888 13 V HA 0.873 4.994 4.120 0.001 0.000 0.309 13 V C -0.579 175.505 176.094 -0.016 0.000 1.114 13 V CA -0.485 61.815 62.300 -0.000 0.000 0.940 13 V CB 2.013 33.840 31.823 0.006 0.000 1.021 13 V HN 1.101 nan 8.190 nan 0.000 0.426 14 Q N 3.452 123.233 119.800 -0.031 0.000 2.387 14 Q HA 0.721 5.061 4.340 0.001 0.000 0.273 14 Q C -1.503 174.463 176.000 -0.057 0.000 1.089 14 Q CA -0.849 54.925 55.803 -0.050 0.000 0.824 14 Q CB 2.959 31.654 28.738 -0.071 0.000 1.367 14 Q HN 0.613 nan 8.270 nan 0.000 0.443 15 V N 2.867 122.745 119.914 -0.060 0.000 2.293 15 V HA 0.448 4.568 4.120 0.001 0.000 0.275 15 V C -0.555 175.498 176.094 -0.069 0.000 1.021 15 V CA -0.287 61.975 62.300 -0.065 0.000 0.815 15 V CB 0.288 32.065 31.823 -0.077 0.000 1.025 15 V HN 0.717 nan 8.190 nan 0.000 0.448 16 K N 2.215 122.570 120.400 -0.075 0.000 2.597 16 K HA 0.419 4.739 4.320 0.001 0.000 0.282 16 K C -1.234 175.319 176.600 -0.079 0.000 0.975 16 K CA -0.925 55.314 56.287 -0.080 0.000 0.867 16 K CB 2.008 34.448 32.500 -0.101 0.000 1.465 16 K HN 0.337 nan 8.250 nan 0.000 0.417 17 D N 2.169 122.534 120.400 -0.058 0.000 2.450 17 D HA 0.140 4.780 4.640 0.001 0.000 0.247 17 D C -0.288 175.956 176.300 -0.093 0.000 1.162 17 D CA 0.177 54.149 54.000 -0.047 0.000 0.879 17 D CB 1.067 41.856 40.800 -0.018 0.000 1.163 17 D HN 0.465 nan 8.370 nan 0.000 0.472 18 V N 1.142 120.998 119.914 -0.096 0.000 3.126 18 V HA 0.390 4.510 4.120 0.001 0.000 0.314 18 V C -0.132 175.964 176.094 0.003 0.000 1.138 18 V CA -1.095 61.141 62.300 -0.106 0.000 1.034 18 V CB 1.914 33.577 31.823 -0.267 0.000 1.075 18 V HN 0.365 nan 8.190 nan 0.000 0.442 19 D N 2.138 122.585 120.400 0.079 0.000 2.348 19 D HA 0.062 4.702 4.640 0.001 0.000 0.259 19 D C 1.395 177.736 176.300 0.069 0.000 1.296 19 D CA 0.617 54.666 54.000 0.081 0.000 0.931 19 D CB 1.154 42.015 40.800 0.101 0.000 1.067 19 D HN 0.932 nan 8.370 nan 0.000 0.503 20 E N 3.097 123.311 120.200 0.023 0.000 2.331 20 E HA -0.235 4.115 4.350 0.001 0.000 0.199 20 E C 0.655 177.262 176.600 0.012 0.000 1.008 20 E CA 1.001 57.380 56.400 -0.035 0.000 0.843 20 E CB 0.087 29.774 29.700 -0.022 0.000 0.761 20 E HN 0.329 nan 8.360 nan 0.000 0.507 21 K N 0.758 121.181 120.400 0.038 0.000 2.365 21 K HA -0.009 4.311 4.320 0.001 0.000 0.197 21 K C 1.965 178.561 176.600 -0.006 0.000 1.042 21 K CA 1.061 57.364 56.287 0.027 0.000 0.987 21 K CB 0.211 32.730 32.500 0.031 0.000 0.779 21 K HN 0.200 nan 8.250 nan 0.000 0.484 22 K N 0.474 120.870 120.400 -0.006 0.000 2.367 22 K HA 0.121 4.442 4.320 0.001 0.000 0.194 22 K C 0.257 176.791 176.600 -0.111 0.000 1.027 22 K CA 0.044 56.294 56.287 -0.062 0.000 1.075 22 K CB 0.182 32.638 32.500 -0.073 0.000 0.845 22 K HN 0.027 nan 8.250 nan 0.000 0.529 23 L N 2.831 124.012 121.223 -0.069 0.000 2.439 23 L HA 0.123 4.463 4.340 0.001 0.000 0.269 23 L C -0.066 176.724 176.870 -0.134 0.000 1.179 23 L CA -0.336 54.448 54.840 -0.093 0.000 0.828 23 L CB 0.342 42.360 42.059 -0.068 0.000 1.106 23 L HN 0.059 nan 8.230 nan 0.000 0.467 24 D N 1.260 121.548 120.400 -0.187 0.000 2.389 24 D HA 0.132 4.772 4.640 0.001 0.000 0.247 24 D C -0.127 175.848 176.300 -0.542 0.000 1.128 24 D CA 0.279 54.086 54.000 -0.323 0.000 0.884 24 D CB 1.533 42.171 40.800 -0.270 0.000 1.194 24 D HN 0.356 nan 8.370 nan 0.000 0.441 25 S N 1.763 117.154 115.700 -0.515 0.000 2.482 25 S HA 0.388 4.858 4.470 0.001 0.000 0.303 25 S C -0.340 174.007 174.600 -0.422 0.000 1.091 25 S CA -0.622 57.356 58.200 -0.370 0.000 1.057 25 S CB 0.488 63.609 63.200 -0.133 0.000 1.031 25 S HN 0.399 nan 8.310 nan 0.000 0.485 26 Y N 2.718 123.150 120.300 0.221 0.000 2.500 26 Y HA 0.490 5.041 4.550 0.001 0.000 0.246 26 Y C 1.321 177.311 175.900 0.150 0.000 1.146 26 Y CA -0.092 58.107 58.100 0.164 0.000 1.230 26 Y CB 1.064 39.629 38.460 0.175 0.000 1.214 26 Y HN 0.850 nan 8.280 nan 0.000 0.526 27 G N 0.093 109.020 108.800 0.211 0.000 2.364 27 G HA2 0.154 4.115 3.960 0.001 0.000 0.286 27 G HA3 0.154 4.115 3.960 0.001 0.000 0.286 27 G C -0.494 174.419 174.900 0.022 0.000 1.241 27 G CA -0.787 44.369 45.100 0.094 0.000 0.887 27 G HN -0.052 nan 8.290 nan 0.000 0.484 28 K N -0.469 119.843 120.400 -0.147 0.000 2.367 28 K HA 0.345 4.666 4.320 0.001 0.000 0.194 28 K C 0.566 177.010 176.600 -0.261 0.000 1.027 28 K CA 0.164 56.310 56.287 -0.236 0.000 1.075 28 K CB 0.559 32.778 32.500 -0.468 0.000 0.845 28 K HN 0.322 nan 8.250 nan 0.000 0.529 29 I N 2.567 122.941 120.570 -0.326 0.000 2.352 29 I HA 0.080 4.250 4.170 0.001 0.000 0.290 29 I C 0.061 175.914 176.117 -0.441 0.000 1.036 29 I CA -0.433 60.651 61.300 -0.361 0.000 1.336 29 I CB 0.678 38.437 38.000 -0.401 0.000 1.407 29 I HN -0.017 nan 8.210 nan 0.000 0.497 30 K N 7.551 127.594 120.400 -0.594 0.000 2.258 30 K HA 0.574 4.894 4.320 0.001 0.000 0.284 30 K C -1.059 175.105 176.600 -0.728 0.000 1.051 30 K CA -0.435 55.258 56.287 -0.990 0.000 0.923 30 K CB 0.875 32.705 32.500 -1.117 0.000 1.046 30 K HN 0.531 nan 8.250 nan 0.000 0.474 31 I N 4.242 124.313 120.570 -0.833 0.000 2.447 31 I HA 0.297 4.468 4.170 0.001 0.000 0.287 31 I C -0.202 175.563 176.117 -0.586 0.000 1.023 31 I CA -0.696 60.106 61.300 -0.829 0.000 1.083 31 I CB 1.855 38.975 38.000 -1.468 0.000 1.245 31 I HN 0.475 nan 8.210 nan 0.000 0.434 32 R N 4.750 125.044 120.500 -0.344 0.000 2.196 32 R HA 0.360 4.700 4.340 0.001 0.000 0.340 32 R C -0.503 175.714 176.300 -0.139 0.000 1.043 32 R CA -0.348 55.665 56.100 -0.145 0.000 0.883 32 R CB 0.731 30.972 30.300 -0.098 0.000 1.078 32 R HN 0.625 nan 8.270 nan 0.000 0.462 33 T N 5.101 119.593 114.554 -0.104 0.000 2.946 33 T HA -0.007 4.343 4.350 0.001 0.000 0.311 33 T C 1.193 175.797 174.700 -0.160 0.000 1.063 33 T CA 0.134 62.168 62.100 -0.110 0.000 1.139 33 T CB 0.831 69.424 68.868 -0.457 0.000 0.994 33 T HN 0.734 nan 8.240 nan 0.000 0.547 34 I N 0.889 121.404 120.570 -0.091 0.000 3.812 34 I HA 0.311 4.482 4.170 0.001 0.000 0.292 34 I C -0.836 175.119 176.117 -0.269 0.000 1.206 34 I CA -0.098 61.069 61.300 -0.222 0.000 1.370 34 I CB 0.717 38.486 38.000 -0.386 0.000 1.328 34 I HN 0.568 nan 8.210 nan 0.000 0.453 35 Y N 1.362 121.817 120.300 0.259 0.000 2.499 35 Y HA 0.551 5.102 4.550 0.001 0.000 0.347 35 Y C -0.426 175.634 175.900 0.267 0.000 0.987 35 Y CA -1.113 57.156 58.100 0.282 0.000 1.044 35 Y CB 1.012 39.579 38.460 0.179 0.000 1.245 35 Y HN -0.059 nan 8.280 nan 0.000 0.461 36 N N 0.070 119.039 118.700 0.449 0.000 2.402 36 N HA 0.658 5.398 4.740 0.001 0.000 0.294 36 N C -0.655 174.981 175.510 0.210 0.000 1.203 36 N CA -0.655 52.575 53.050 0.299 0.000 0.838 36 N CB 2.319 40.997 38.487 0.318 0.000 1.306 36 N HN 0.894 nan 8.380 nan 0.000 0.510 37 G N -0.139 108.729 108.800 0.113 0.000 2.498 37 G HA2 0.742 4.702 3.960 0.001 0.000 0.312 37 G HA3 0.742 4.702 3.960 0.001 0.000 0.312 37 G C -0.849 174.059 174.900 0.013 0.000 1.230 37 G CA -0.454 44.684 45.100 0.062 0.000 0.968 37 G HN 0.416 nan 8.290 nan 0.000 0.481 38 I N 0.378 120.960 120.570 0.020 0.000 2.465 38 I HA 0.442 4.612 4.170 0.001 0.000 0.291 38 I C 0.394 176.529 176.117 0.030 0.000 1.014 38 I CA -0.709 60.600 61.300 0.015 0.000 1.093 38 I CB 1.876 39.897 38.000 0.035 0.000 1.267 38 I HN 0.771 nan 8.210 nan 0.000 0.431 39 C N 1.734 121.065 119.300 0.051 0.000 3.235 39 C HA 0.728 5.188 4.460 0.001 0.000 0.351 39 C C 1.738 176.799 174.990 0.118 0.000 1.520 39 C CA -0.041 59.038 59.018 0.101 0.000 1.474 39 C CB 0.782 28.614 27.740 0.154 0.000 2.019 39 C HN 0.911 nan 8.230 nan 0.000 0.446 40 G N 0.435 109.312 108.800 0.128 0.000 2.442 40 G HA2 -0.082 3.878 3.960 0.001 0.000 0.219 40 G HA3 -0.082 3.878 3.960 0.001 0.000 0.219 40 G C 1.236 176.211 174.900 0.125 0.000 1.141 40 G CA 1.857 47.027 45.100 0.118 0.000 0.763 40 G HN 0.890 nan 8.290 nan 0.000 0.554 41 T N 1.017 115.669 114.554 0.163 0.000 2.759 41 T HA -0.099 4.251 4.350 0.001 0.000 0.269 41 T C 1.948 176.732 174.700 0.140 0.000 1.042 41 T CA 1.446 63.633 62.100 0.145 0.000 1.140 41 T CB -0.226 68.737 68.868 0.158 0.000 0.864 41 T HN 0.235 nan 8.240 nan 0.000 0.455 42 D N 0.930 121.430 120.400 0.166 0.000 2.084 42 D HA -0.038 4.602 4.640 0.001 0.000 0.196 42 D C 2.436 178.782 176.300 0.077 0.000 0.985 42 D CA 0.953 55.024 54.000 0.118 0.000 0.826 42 D CB -0.233 40.623 40.800 0.092 0.000 0.978 42 D HN 0.141 nan 8.370 nan 0.000 0.456 43 R N 1.145 121.688 120.500 0.072 0.000 2.119 43 R HA -0.129 4.212 4.340 0.001 0.000 0.246 43 R C 2.205 178.533 176.300 0.048 0.000 1.146 43 R CA 1.127 57.260 56.100 0.055 0.000 0.962 43 R CB -0.442 29.892 30.300 0.055 0.000 0.863 43 R HN 0.386 nan 8.270 nan 0.000 0.442 44 E N -0.292 119.939 120.200 0.052 0.000 2.051 44 E HA -0.171 4.179 4.350 0.001 0.000 0.192 44 E C 1.986 178.601 176.600 0.025 0.000 0.991 44 E CA 1.415 57.836 56.400 0.035 0.000 0.799 44 E CB -0.192 29.525 29.700 0.029 0.000 0.748 44 E HN 0.306 nan 8.360 nan 0.000 0.449 45 I N 0.602 121.191 120.570 0.033 0.000 2.226 45 I HA -0.252 3.918 4.170 0.001 0.000 0.245 45 I C 2.347 178.481 176.117 0.028 0.000 1.100 45 I CA 0.743 62.060 61.300 0.029 0.000 1.374 45 I CB -0.212 37.813 38.000 0.042 0.000 1.057 45 I HN -0.011 nan 8.210 nan 0.000 0.413 46 V N 0.919 120.852 119.914 0.032 0.000 2.392 46 V HA -0.249 3.871 4.120 0.001 0.000 0.249 46 V C 1.381 177.487 176.094 0.020 0.000 1.059 46 V CA 1.697 64.013 62.300 0.026 0.000 1.051 46 V CB -0.674 31.166 31.823 0.027 0.000 0.658 46 V HN 0.486 nan 8.190 nan 0.000 0.455 47 N N 0.242 118.954 118.700 0.020 0.000 2.327 47 N HA 0.137 4.877 4.740 0.001 0.000 0.231 47 N C 1.452 176.969 175.510 0.011 0.000 1.130 47 N CA 0.804 53.863 53.050 0.016 0.000 0.845 47 N CB 0.664 39.162 38.487 0.018 0.000 1.073 47 N HN 0.552 nan 8.380 nan 0.000 0.496 48 G N 1.681 110.487 108.800 0.010 0.000 2.280 48 G HA2 -0.325 3.635 3.960 0.001 0.000 0.282 48 G HA3 -0.325 3.635 3.960 0.001 0.000 0.282 48 G C 1.139 176.038 174.900 -0.002 0.000 1.000 48 G CA 0.519 45.622 45.100 0.005 0.000 0.751 48 G HN 0.276 nan 8.290 nan 0.000 0.515 49 K N -0.730 119.670 120.400 -0.000 0.000 2.525 49 K HA 0.284 4.604 4.320 0.001 0.000 0.192 49 K C 1.439 178.026 176.600 -0.021 0.000 1.029 49 K CA 0.201 56.484 56.287 -0.006 0.000 1.029 49 K CB 0.128 32.629 32.500 0.002 0.000 0.814 49 K HN 0.497 nan 8.250 nan 0.000 0.503 59 K N 1.576 121.886 120.400 -0.150 0.000 2.484 59 K HA 0.149 4.469 4.320 0.001 0.000 0.280 59 K C -0.141 176.354 176.600 -0.175 0.000 1.013 59 K CA 0.361 56.507 56.287 -0.235 0.000 1.029 59 K CB 1.094 33.438 32.500 -0.261 0.000 0.902 59 K HN 0.279 nan 8.250 nan 0.000 0.481 60 D N 1.766 122.052 120.400 -0.190 0.000 2.355 60 D HA 0.048 4.688 4.640 0.001 0.000 0.206 60 D C 0.161 176.504 176.300 0.073 0.000 1.010 60 D CA 0.655 54.642 54.000 -0.022 0.000 0.875 60 D CB 0.319 41.167 40.800 0.080 0.000 0.966 60 D HN 0.390 nan 8.370 nan 0.000 0.512 61 F N -0.433 119.502 119.950 -0.025 0.000 2.629 61 F HA 0.637 5.164 4.527 0.001 0.000 0.316 61 F C -1.376 174.404 175.800 -0.034 0.000 1.081 61 F CA -1.537 56.447 58.000 -0.025 0.000 0.954 61 F CB 1.133 40.119 39.000 -0.022 0.000 1.337 61 F HN -0.359 nan 8.300 nan 0.000 0.474 62 L N 2.351 123.691 121.223 0.195 0.000 2.341 62 L HA 0.695 5.035 4.340 0.001 0.000 0.278 62 L C -0.952 176.039 176.870 0.201 0.000 1.005 62 L CA -0.851 54.047 54.840 0.098 0.000 0.818 62 L CB 1.993 44.064 42.059 0.020 0.000 1.259 62 L HN 0.671 nan 8.230 nan 0.000 0.418 63 V N 5.402 125.411 119.914 0.159 0.000 2.529 63 V HA 0.032 4.152 4.120 0.001 0.000 0.292 63 V C 0.522 176.619 176.094 0.006 0.000 1.028 63 V CA -0.120 62.233 62.300 0.088 0.000 1.074 63 V CB 0.821 32.664 31.823 0.032 0.000 0.958 63 V HN 0.586 nan 8.190 nan 0.000 0.481 64 L N 4.637 125.878 121.223 0.030 0.000 2.468 64 L HA 0.821 5.161 4.340 0.001 0.000 0.254 64 L C 0.598 177.470 176.870 0.005 0.000 1.171 64 L CA 1.241 56.097 54.840 0.028 0.000 0.809 64 L CB 0.932 43.022 42.059 0.053 0.000 1.155 64 L HN 1.032 nan 8.230 nan 0.000 0.473 65 G N 1.462 110.283 108.800 0.035 0.000 3.209 65 G HA2 -0.069 3.891 3.960 0.001 0.000 0.686 65 G HA3 -0.069 3.891 3.960 0.001 0.000 0.686 65 G C -0.250 174.678 174.900 0.046 0.000 1.065 65 G CA 0.037 45.147 45.100 0.017 0.000 0.812 65 G HN 1.365 nan 8.290 nan 0.000 0.573 66 H N 0.141 119.285 119.070 0.124 0.000 3.078 66 H HA 0.319 4.876 4.556 0.001 0.000 0.263 66 H C 0.002 175.493 175.328 0.271 0.000 1.177 66 H CA 0.365 56.552 56.048 0.231 0.000 1.128 66 H CB 1.010 30.863 29.762 0.152 0.000 1.623 66 H HN 0.588 nan 8.280 nan 0.000 0.592 67 E N 1.583 121.755 120.200 -0.047 0.000 2.145 67 E HA 0.696 5.046 4.350 0.001 0.000 0.262 67 E C -1.045 175.605 176.600 0.085 0.000 0.883 67 E CA -0.823 55.594 56.400 0.028 0.000 0.748 67 E CB 2.215 31.878 29.700 -0.061 0.000 1.140 67 E HN 0.442 nan 8.360 nan 0.000 0.417 68 A N 3.618 126.491 122.820 0.088 0.000 2.547 68 A HA 0.666 4.986 4.320 0.001 0.000 0.297 68 A C -1.228 176.460 177.584 0.173 0.000 1.056 68 A CA -0.600 51.495 52.037 0.097 0.000 0.688 68 A CB 1.016 19.949 19.000 -0.110 0.000 1.282 68 A HN 0.571 nan 8.150 nan 0.000 0.400 69 I N 1.495 122.222 120.570 0.262 0.000 2.465 69 I HA 0.647 4.818 4.170 0.001 0.000 0.291 69 I C 0.670 176.943 176.117 0.261 0.000 1.014 69 I CA -0.308 61.158 61.300 0.276 0.000 1.093 69 I CB 2.432 40.631 38.000 0.332 0.000 1.267 69 I HN 0.818 nan 8.210 nan 0.000 0.431 70 G N 3.937 112.852 108.800 0.192 0.000 2.816 70 G HA2 0.648 4.609 3.960 0.001 0.000 0.288 70 G HA3 0.648 4.609 3.960 0.001 0.000 0.288 70 G C -1.730 173.134 174.900 -0.060 0.000 1.334 70 G CA -0.615 44.493 45.100 0.014 0.000 0.978 70 G HN 0.376 nan 8.290 nan 0.000 0.493 71 V N 0.107 119.948 119.914 -0.122 0.000 2.513 71 V HA 0.584 4.705 4.120 0.001 0.000 0.299 71 V C -0.197 175.795 176.094 -0.169 0.000 1.035 71 V CA -0.647 61.596 62.300 -0.096 0.000 0.889 71 V CB 1.624 33.413 31.823 -0.057 0.000 0.988 71 V HN 0.536 nan 8.190 nan 0.000 0.440 72 V N 7.338 127.179 119.914 -0.122 0.000 2.508 72 V HA 0.206 4.326 4.120 0.001 0.000 0.281 72 V C 1.243 177.264 176.094 -0.122 0.000 1.041 72 V CA 0.229 62.442 62.300 -0.144 0.000 1.016 72 V CB 0.973 32.772 31.823 -0.040 0.000 0.984 72 V HN 1.035 nan 8.190 nan 0.000 0.478 73 E N 2.812 122.904 120.200 -0.180 0.000 2.086 73 E HA 0.019 4.369 4.350 0.001 0.000 0.190 73 E C 0.184 176.722 176.600 -0.104 0.000 0.975 73 E CA 0.641 56.944 56.400 -0.162 0.000 0.813 73 E CB 0.440 29.991 29.700 -0.249 0.000 0.768 73 E HN 0.679 nan 8.360 nan 0.000 0.457 74 E N 0.501 120.652 120.200 -0.082 0.000 2.343 74 E HA 0.290 4.640 4.350 0.001 0.000 0.270 74 E C -1.012 175.613 176.600 0.042 0.000 0.895 74 E CA -0.470 55.919 56.400 -0.019 0.000 0.767 74 E CB 2.067 31.761 29.700 -0.010 0.000 1.248 74 E HN -0.162 nan 8.360 nan 0.000 0.440 75 S N 1.512 117.251 115.700 0.065 0.000 2.515 75 S HA 0.102 4.573 4.470 0.001 0.000 0.285 75 S C -0.540 174.176 174.600 0.194 0.000 1.265 75 S CA 0.034 58.300 58.200 0.110 0.000 1.079 75 S CB -0.255 62.981 63.200 0.060 0.000 0.877 75 S HN 0.392 nan 8.310 nan 0.000 0.493 76 Y N 3.553 123.929 120.300 0.127 0.000 2.346 76 Y HA 0.375 4.925 4.550 0.001 0.000 0.332 76 Y C 0.557 176.642 175.900 0.308 0.000 0.985 76 Y CA -0.442 57.770 58.100 0.186 0.000 1.112 76 Y CB 0.427 38.941 38.460 0.090 0.000 1.170 76 Y HN 0.897 nan 8.280 nan 0.000 0.447 77 H N 2.130 120.912 119.070 -0.480 0.000 1.452 77 H HA -0.328 4.228 4.556 0.001 0.000 0.090 77 H C 1.804 177.085 175.328 -0.078 0.000 1.097 77 H CA 2.280 58.137 56.048 -0.317 0.000 1.901 77 H CB -1.354 28.163 29.762 -0.408 0.000 2.257 77 H HN 0.845 nan 8.280 nan 0.000 0.961 78 G N 0.160 109.061 108.800 0.168 0.000 2.443 78 G HA2 0.048 4.009 3.960 0.001 0.000 0.219 78 G HA3 0.048 4.009 3.960 0.001 0.000 0.219 78 G C 0.054 174.784 174.900 -0.284 0.000 1.131 78 G CA 0.852 45.885 45.100 -0.111 0.000 0.775 78 G HN 0.198 nan 8.290 nan 0.000 0.547 79 F N 0.727 120.718 119.950 0.067 0.000 2.443 79 F HA 0.552 5.079 4.527 0.001 0.000 0.335 79 F C 0.330 176.151 175.800 0.035 0.000 1.104 79 F CA -0.799 57.230 58.000 0.048 0.000 1.013 79 F CB 2.206 41.241 39.000 0.058 0.000 1.136 79 F HN -0.207 nan 8.300 nan 0.000 0.470 80 S N 1.386 117.170 115.700 0.140 0.000 2.608 80 S HA 0.241 4.712 4.470 0.001 0.000 0.291 80 S C -0.580 174.064 174.600 0.074 0.000 1.146 80 S CA -0.904 57.343 58.200 0.079 0.000 1.043 80 S CB 1.495 64.709 63.200 0.023 0.000 1.037 80 S HN 0.641 nan 8.310 nan 0.000 0.520 81 Q N 0.478 120.303 119.800 0.041 0.000 2.269 81 Q HA 0.260 4.600 4.340 0.001 0.000 0.300 81 Q C 1.155 177.160 176.000 0.009 0.000 1.070 81 Q CA 1.271 57.081 55.803 0.011 0.000 0.957 81 Q CB -0.205 28.532 28.738 -0.002 0.000 1.131 81 Q HN 1.110 nan 8.270 nan 0.000 0.377 82 G N 3.571 112.370 108.800 -0.002 0.000 2.195 82 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 82 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 82 G C -0.419 174.494 174.900 0.023 0.000 0.984 82 G CA 0.064 45.166 45.100 0.004 0.000 0.633 82 G HN 0.709 nan 8.290 nan 0.000 0.525 83 D N 0.867 121.292 120.400 0.042 0.000 2.425 83 D HA 0.449 5.089 4.640 0.001 0.000 0.247 83 D C 1.114 177.457 176.300 0.070 0.000 1.147 83 D CA 0.146 54.190 54.000 0.073 0.000 0.879 83 D CB 0.677 41.561 40.800 0.141 0.000 1.179 83 D HN 0.370 nan 8.370 nan 0.000 0.456 84 L N 2.250 123.520 121.223 0.079 0.000 2.350 84 L HA 0.491 4.831 4.340 0.001 0.000 0.275 84 L C 0.172 177.109 176.870 0.111 0.000 1.099 84 L CA -0.746 54.146 54.840 0.087 0.000 0.808 84 L CB 1.035 43.160 42.059 0.110 0.000 1.149 84 L HN 0.160 nan 8.230 nan 0.000 0.442 85 V N 1.350 121.323 119.914 0.098 0.000 3.049 85 V HA 0.666 4.786 4.120 0.001 0.000 0.309 85 V C -0.745 175.429 176.094 0.135 0.000 1.148 85 V CA -0.834 61.532 62.300 0.110 0.000 0.990 85 V CB 2.069 33.909 31.823 0.028 0.000 1.039 85 V HN 0.858 nan 8.190 nan 0.000 0.430 86 M N 5.053 124.735 119.600 0.137 0.000 2.259 86 M HA 0.680 5.160 4.480 0.001 0.000 0.304 86 M C -3.003 173.329 176.300 0.053 0.000 1.019 86 M CA -1.909 53.476 55.300 0.142 0.000 0.922 86 M CB 2.956 35.680 32.600 0.206 0.000 1.600 86 M HN 0.631 nan 8.290 nan 0.000 0.433 87 P HA 0.173 nan 4.420 nan 0.000 0.284 87 P C -0.858 176.320 177.300 -0.203 0.000 1.253 87 P CA -0.322 62.666 63.100 -0.185 0.000 0.800 87 P CB 1.191 32.497 31.700 -0.656 0.000 0.961 88 V N 4.734 124.492 119.914 -0.260 0.000 2.521 88 V HA -0.013 4.107 4.120 0.001 0.000 0.286 88 V C 2.042 178.115 176.094 -0.036 0.000 1.034 88 V CA 0.057 62.136 62.300 -0.368 0.000 1.045 88 V CB 0.045 31.636 31.823 -0.386 0.000 0.974 88 V HN 0.680 nan 8.190 nan 0.000 0.480 89 N N 5.283 124.075 118.700 0.153 0.000 2.336 89 N HA -0.057 4.683 4.740 0.001 0.000 0.177 89 N C 0.966 176.530 175.510 0.089 0.000 1.018 89 N CA 0.163 53.348 53.050 0.225 0.000 0.878 89 N CB 0.423 39.123 38.487 0.355 0.000 0.997 89 N HN 0.597 nan 8.380 nan 0.000 0.433 90 R N 0.817 121.363 120.500 0.077 0.000 2.297 90 R HA 0.310 4.650 4.340 0.001 0.000 0.308 90 R C -0.671 175.629 176.300 0.000 0.000 1.029 90 R CA -0.366 55.747 56.100 0.022 0.000 0.929 90 R CB 0.925 31.189 30.300 -0.061 0.000 1.046 90 R HN 0.108 nan 8.270 nan 0.000 0.461 91 R N 1.960 122.462 120.500 0.003 0.000 2.795 91 R HA 0.326 4.667 4.340 0.001 0.000 0.275 91 R C -0.309 176.045 176.300 0.090 0.000 0.981 91 R CA -0.957 55.124 56.100 -0.031 0.000 0.917 91 R CB 2.044 32.155 30.300 -0.315 0.000 1.202 91 R HN 0.801 nan 8.270 nan 0.000 0.469 92 G N -0.052 108.826 108.800 0.130 0.000 2.544 92 G HA2 0.093 4.054 3.960 0.001 0.000 0.242 92 G HA3 0.093 4.054 3.960 0.001 0.000 0.242 92 G C 1.104 176.092 174.900 0.147 0.000 1.247 92 G CA -0.508 44.687 45.100 0.159 0.000 0.840 92 G HN 0.907 nan 8.290 nan 0.000 0.578 93 C N 0.023 119.421 119.300 0.164 0.000 2.456 93 C HA 0.406 4.867 4.460 0.001 0.000 0.279 93 C C 2.232 177.270 174.990 0.079 0.000 1.427 93 C CA 0.350 59.435 59.018 0.112 0.000 1.778 93 C CB -1.070 26.738 27.740 0.113 0.000 1.842 93 C HN 1.962 nan 8.230 nan 0.000 0.531 94 G N 0.968 109.821 108.800 0.088 0.000 2.199 94 G HA2 -0.270 3.690 3.960 0.001 0.000 0.254 94 G HA3 -0.270 3.690 3.960 0.001 0.000 0.254 94 G C 0.521 175.457 174.900 0.061 0.000 0.982 94 G CA 0.712 45.855 45.100 0.072 0.000 0.632 94 G HN 0.610 nan 8.290 nan 0.000 0.529 95 I N 0.376 120.984 120.570 0.063 0.000 3.136 95 I HA 0.164 4.334 4.170 0.001 0.000 0.262 95 I C 2.127 178.278 176.117 0.058 0.000 1.132 95 I CA 0.523 61.855 61.300 0.053 0.000 1.450 95 I CB -0.167 37.861 38.000 0.046 0.000 1.315 95 I HN 0.510 nan 8.210 nan 0.000 0.460 96 C N 0.753 120.097 119.300 0.072 0.000 2.500 96 C HA 0.350 4.810 4.460 0.001 0.000 0.367 96 C C 1.955 176.988 174.990 0.072 0.000 1.283 96 C CA -0.627 58.435 59.018 0.073 0.000 2.456 96 C CB 1.294 29.087 27.740 0.088 0.000 2.457 96 C HN 0.375 nan 8.230 nan 0.000 0.632 97 R N 0.767 121.304 120.500 0.062 0.000 2.092 97 R HA -0.077 4.263 4.340 0.001 0.000 0.231 97 R C 2.176 178.513 176.300 0.063 0.000 1.119 97 R CA 1.587 57.719 56.100 0.053 0.000 0.970 97 R CB -0.277 30.046 30.300 0.039 0.000 0.864 97 R HN 0.742 nan 8.270 nan 0.000 0.440 98 N N 0.616 119.365 118.700 0.082 0.000 2.025 98 N HA -0.179 4.562 4.740 0.001 0.000 0.194 98 N C 1.902 177.481 175.510 0.115 0.000 1.044 98 N CA 1.565 54.679 53.050 0.107 0.000 0.851 98 N CB -0.455 38.129 38.487 0.161 0.000 1.036 98 N HN 0.239 nan 8.380 nan 0.000 0.422 99 C N 1.317 120.688 119.300 0.120 0.000 2.413 99 C HA -0.067 4.393 4.460 0.001 0.000 0.276 99 C C 2.950 177.999 174.990 0.099 0.000 1.248 99 C CA 0.292 59.381 59.018 0.118 0.000 1.742 99 C CB -1.362 26.456 27.740 0.130 0.000 2.017 99 C HN 0.412 nan 8.230 nan 0.000 0.481 100 L N 1.181 122.453 121.223 0.082 0.000 2.079 100 L HA -0.121 4.219 4.340 0.001 0.000 0.210 100 L C 2.260 179.162 176.870 0.053 0.000 1.081 100 L CA 1.530 56.409 54.840 0.064 0.000 0.752 100 L CB -0.564 41.528 42.059 0.053 0.000 0.896 100 L HN 0.446 nan 8.230 nan 0.000 0.433 101 V N -2.590 117.357 119.914 0.054 0.000 3.563 101 V HA 0.390 4.511 4.120 0.001 0.000 0.299 101 V C 1.192 177.314 176.094 0.048 0.000 1.290 101 V CA 0.336 62.661 62.300 0.042 0.000 1.201 101 V CB -0.790 31.054 31.823 0.035 0.000 1.045 101 V HN 0.532 nan 8.190 nan 0.000 0.425 102 G N 1.099 109.936 108.800 0.062 0.000 2.137 102 G HA2 -0.214 3.747 3.960 0.001 0.000 0.237 102 G HA3 -0.214 3.747 3.960 0.001 0.000 0.237 102 G C 0.185 175.143 174.900 0.096 0.000 1.002 102 G CA 0.200 45.339 45.100 0.065 0.000 0.702 102 G HN 0.522 nan 8.290 nan 0.000 0.515 103 R N -0.423 120.149 120.500 0.120 0.000 2.782 103 R HA 0.263 4.604 4.340 0.001 0.000 0.293 103 R C -1.901 174.495 176.300 0.161 0.000 1.333 103 R CA -1.350 54.851 56.100 0.168 0.000 1.479 103 R CB 1.001 31.425 30.300 0.207 0.000 1.306 103 R HN 0.258 nan 8.270 nan 0.000 0.654 104 P HA -0.106 nan 4.420 nan 0.000 0.234 104 P C 0.535 177.729 177.300 -0.177 0.000 1.167 104 P CA 0.770 63.874 63.100 0.007 0.000 0.763 104 P CB 0.258 31.960 31.700 0.005 0.000 0.835 105 D N -0.498 119.831 120.400 -0.119 0.000 2.265 105 D HA -0.183 4.457 4.640 0.001 0.000 0.208 105 D C 0.804 176.850 176.300 -0.424 0.000 0.977 105 D CA 0.931 54.763 54.000 -0.282 0.000 0.871 105 D CB -0.982 39.700 40.800 -0.197 0.000 0.925 105 D HN 0.237 nan 8.370 nan 0.000 0.485 106 F N 0.568 120.505 119.950 -0.021 0.000 2.735 106 F HA 0.203 4.730 4.527 0.001 0.000 0.304 106 F C 0.742 176.566 175.800 0.040 0.000 1.119 106 F CA -1.128 56.881 58.000 0.015 0.000 1.280 106 F CB 0.223 39.244 39.000 0.035 0.000 0.994 106 F HN -0.062 nan 8.300 nan 0.000 0.520 107 C N 1.739 121.122 119.300 0.138 0.000 2.538 107 C HA -0.039 4.421 4.460 0.001 0.000 0.408 107 C C 1.702 176.811 174.990 0.198 0.000 1.421 107 C CA 0.395 59.529 59.018 0.194 0.000 1.642 107 C CB -0.167 27.762 27.740 0.316 0.000 2.553 107 C HN 0.692 nan 8.230 nan 0.000 0.604 108 E N 1.757 122.057 120.200 0.166 0.000 2.472 108 E HA -0.027 4.323 4.350 0.001 0.000 0.196 108 E C 1.753 178.418 176.600 0.108 0.000 1.033 108 E CA 0.989 57.467 56.400 0.131 0.000 0.886 108 E CB 0.222 29.985 29.700 0.105 0.000 0.944 108 E HN 0.977 nan 8.360 nan 0.000 0.492 109 T N -3.472 111.153 114.554 0.118 0.000 3.023 109 T HA 0.223 4.573 4.350 0.001 0.000 0.249 109 T C 1.736 176.465 174.700 0.048 0.000 1.050 109 T CA 0.569 62.712 62.100 0.072 0.000 1.088 109 T CB 0.528 69.429 68.868 0.055 0.000 0.946 109 T HN 0.190 nan 8.240 nan 0.000 0.480 110 G N 1.568 110.430 108.800 0.103 0.000 2.179 110 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 110 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 110 G C 0.419 175.078 174.900 -0.403 0.000 0.977 110 G CA 0.287 45.368 45.100 -0.032 0.000 0.641 110 G HN 0.521 nan 8.290 nan 0.000 0.533 111 E N 0.433 120.517 120.200 -0.193 0.000 2.349 111 E HA 0.314 4.664 4.350 0.001 0.000 0.201 111 E C 1.004 177.514 176.600 -0.150 0.000 1.087 111 E CA -0.528 55.755 56.400 -0.195 0.000 1.128 111 E CB -0.693 28.970 29.700 -0.062 0.000 1.188 111 E HN 0.668 nan 8.360 nan 0.000 0.445 112 F N -0.855 119.121 119.950 0.043 0.000 2.399 112 F HA 0.617 5.145 4.527 0.001 0.000 0.313 112 F C 1.174 176.988 175.800 0.024 0.000 1.202 112 F CA -1.322 56.694 58.000 0.027 0.000 1.192 112 F CB 0.214 39.229 39.000 0.025 0.000 1.256 112 F HN -0.127 nan 8.300 nan 0.000 0.558 113 G N -0.217 108.708 108.800 0.208 0.000 2.389 113 G HA2 0.513 4.473 3.960 0.001 0.000 0.317 113 G HA3 0.513 4.473 3.960 0.001 0.000 0.317 113 G C -1.542 173.464 174.900 0.176 0.000 1.137 113 G CA -0.795 44.348 45.100 0.071 0.000 0.870 113 G HN 0.710 nan 8.290 nan 0.000 0.496 114 E N 0.587 120.856 120.200 0.116 0.000 2.182 114 E HA 0.458 4.809 4.350 0.001 0.000 0.258 114 E C 0.123 176.706 176.600 -0.029 0.000 0.879 114 E CA -0.658 55.795 56.400 0.087 0.000 0.754 114 E CB 1.910 31.694 29.700 0.140 0.000 1.162 114 E HN 0.701 nan 8.360 nan 0.000 0.419 115 A N 2.351 125.121 122.820 -0.082 0.000 2.584 115 A HA 0.300 4.620 4.320 0.001 0.000 0.239 115 A C 1.354 178.856 177.584 -0.138 0.000 1.043 115 A CA 1.063 52.961 52.037 -0.231 0.000 0.756 115 A CB -0.469 18.348 19.000 -0.305 0.000 0.963 115 A HN 0.957 nan 8.150 nan 0.000 0.511 116 G N 1.408 110.095 108.800 -0.188 0.000 2.168 116 G HA2 -0.238 3.722 3.960 0.001 0.000 0.257 116 G HA3 -0.238 3.722 3.960 0.001 0.000 0.257 116 G C 0.424 175.332 174.900 0.012 0.000 0.997 116 G CA 0.659 45.710 45.100 -0.082 0.000 0.708 116 G HN 0.874 nan 8.290 nan 0.000 0.520 117 I N -2.240 118.334 120.570 0.007 0.000 4.079 117 I HA 0.274 4.444 4.170 0.001 0.000 0.276 117 I C 0.456 176.626 176.117 0.087 0.000 1.146 117 I CA 0.915 62.237 61.300 0.037 0.000 1.324 117 I CB 0.072 38.082 38.000 0.017 0.000 1.638 117 I HN 0.236 nan 8.210 nan 0.000 0.436 118 H N 1.877 120.907 119.070 -0.066 0.000 3.240 118 H HA 0.362 4.919 4.556 0.001 0.000 0.329 118 H C -0.455 174.823 175.328 -0.083 0.000 1.024 118 H CA -0.670 55.331 56.048 -0.080 0.000 1.487 118 H CB 0.834 30.537 29.762 -0.098 0.000 1.909 118 H HN 0.141 nan 8.280 nan 0.000 0.465 119 K N 3.472 123.623 120.400 -0.414 0.000 3.467 119 K HA -0.150 4.171 4.320 0.001 0.000 0.309 119 K C -0.664 175.834 176.600 -0.171 0.000 1.350 119 K CA 1.128 57.196 56.287 -0.364 0.000 0.934 119 K CB -1.112 31.115 32.500 -0.454 0.000 1.312 119 K HN 0.591 nan 8.250 nan 0.000 0.461 120 M N 1.261 120.786 119.600 -0.124 0.000 2.355 120 M HA 0.095 4.575 4.480 0.001 0.000 0.232 120 M C -1.463 174.784 176.300 -0.089 0.000 0.988 120 M CA -0.626 54.640 55.300 -0.057 0.000 0.931 120 M CB 1.629 34.134 32.600 -0.158 0.000 2.294 120 M HN -0.056 nan 8.290 nan 0.000 0.459 121 D N 2.346 122.719 120.400 -0.044 0.000 2.525 121 D HA 0.155 4.795 4.640 0.001 0.000 0.235 121 D C 0.584 176.665 176.300 -0.364 0.000 1.137 121 D CA 0.924 54.847 54.000 -0.130 0.000 0.868 121 D CB 1.058 41.799 40.800 -0.099 0.000 1.180 121 D HN 0.742 nan 8.370 nan 0.000 0.465 122 G N 0.294 108.829 108.800 -0.442 0.000 2.531 122 G HA2 0.313 4.274 3.960 0.001 0.000 0.253 122 G HA3 0.313 4.274 3.960 0.001 0.000 0.253 122 G C -0.063 174.296 174.900 -0.902 0.000 1.439 122 G CA -0.349 44.258 45.100 -0.821 0.000 1.056 122 G HN 0.432 nan 8.290 nan 0.000 0.555 123 F N -1.162 118.645 119.950 -0.238 0.000 2.798 123 F HA 0.412 4.940 4.527 0.001 0.000 0.328 123 F C 1.120 176.772 175.800 -0.247 0.000 1.098 123 F CA -0.329 57.391 58.000 -0.465 0.000 1.172 123 F CB 0.308 38.825 39.000 -0.805 0.000 1.072 123 F HN -0.028 nan 8.300 nan 0.000 0.555 124 M N 3.282 122.915 119.600 0.055 0.000 3.011 124 M HA 0.293 4.774 4.480 0.001 0.000 0.292 124 M C -0.144 176.287 176.300 0.220 0.000 1.440 124 M CA 0.492 55.950 55.300 0.263 0.000 1.552 124 M CB -0.300 32.482 32.600 0.303 0.000 1.187 124 M HN 0.141 nan 8.290 nan 0.000 0.520 125 R N -0.304 120.096 120.500 -0.166 0.000 2.709 125 R HA 0.340 4.680 4.340 0.001 0.000 0.270 125 R C -0.468 175.360 176.300 -0.787 0.000 1.038 125 R CA -0.958 54.981 56.100 -0.268 0.000 0.872 125 R CB 1.010 31.228 30.300 -0.137 0.000 1.259 125 R HN 0.253 nan 8.270 nan 0.000 0.473 126 E N 0.745 120.610 120.200 -0.559 0.000 2.110 126 E HA -0.043 4.307 4.350 0.001 0.000 0.193 126 E C -0.285 176.188 176.600 -0.212 0.000 0.988 126 E CA 2.119 58.246 56.400 -0.454 0.000 0.804 126 E CB 0.174 29.842 29.700 -0.054 0.000 0.745 126 E HN 0.511 nan 8.360 nan 0.000 0.458 127 W N -1.144 120.091 121.300 -0.109 0.000 3.066 127 W HA 0.410 5.070 4.660 0.001 0.000 0.330 127 W C -1.839 174.770 176.519 0.150 0.000 1.253 127 W CA -1.151 56.157 57.345 -0.063 0.000 1.187 127 W CB -0.174 29.173 29.460 -0.188 0.000 1.434 127 W HN -0.029 nan 8.180 nan 0.000 0.572 128 W N 0.533 122.010 121.300 0.296 0.000 3.074 128 W HA 0.712 5.373 4.660 0.000 0.000 0.332 128 W C -2.627 173.973 176.519 0.136 0.000 1.253 128 W CA -1.845 55.657 57.345 0.262 0.000 1.180 128 W CB 0.785 30.381 29.460 0.226 0.000 1.445 128 W HN 0.313 nan 8.180 nan 0.000 0.573 129 Y N 2.714 123.173 120.300 0.264 0.000 2.331 129 Y HA 0.430 4.980 4.550 0.001 0.000 0.338 129 Y C 0.040 176.048 175.900 0.180 0.000 0.976 129 Y CA 0.087 58.214 58.100 0.045 0.000 1.137 129 Y CB 1.296 39.791 38.460 0.058 0.000 1.172 129 Y HN 0.364 nan 8.280 nan 0.000 0.478 130 D N 0.951 121.441 120.400 0.149 0.000 2.559 130 D HA 0.132 4.772 4.640 0.001 0.000 0.250 130 D C -1.699 174.664 176.300 0.104 0.000 1.135 130 D CA -0.516 53.663 54.000 0.298 0.000 0.955 130 D CB 2.294 43.323 40.800 0.382 0.000 1.442 130 D HN 0.468 nan 8.370 nan 0.000 0.471 131 D N 0.639 121.163 120.400 0.206 0.000 2.233 131 D HA 0.243 4.883 4.640 0.001 0.000 0.240 131 D C -1.710 174.599 176.300 0.015 0.000 1.074 131 D CA -2.023 52.045 54.000 0.113 0.000 0.838 131 D CB 2.178 43.136 40.800 0.263 0.000 1.124 131 D HN -0.080 nan 8.370 nan 0.000 0.475 132 P HA -0.243 nan 4.420 nan 0.000 0.219 132 P C 1.168 178.472 177.300 0.008 0.000 1.153 132 P CA 1.770 64.838 63.100 -0.054 0.000 0.865 132 P CB 0.014 31.857 31.700 0.239 0.000 0.788 133 K N -1.585 118.752 120.400 -0.106 0.000 2.362 133 K HA -0.147 4.174 4.320 0.001 0.000 0.200 133 K C 0.832 177.164 176.600 -0.446 0.000 1.046 133 K CA 1.320 57.432 56.287 -0.291 0.000 0.952 133 K CB -0.460 31.792 32.500 -0.414 0.000 0.753 133 K HN 0.153 nan 8.250 nan 0.000 0.466 134 Y N 0.956 121.244 120.300 -0.020 0.000 2.481 134 Y HA 0.362 4.913 4.550 0.001 0.000 0.247 134 Y C 0.183 176.020 175.900 -0.105 0.000 1.151 134 Y CA -0.507 57.552 58.100 -0.069 0.000 1.238 134 Y CB 0.646 39.083 38.460 -0.038 0.000 1.179 134 Y HN -0.122 nan 8.280 nan 0.000 0.524 135 L N 0.660 121.897 121.223 0.023 0.000 2.307 135 L HA 0.555 4.896 4.340 0.001 0.000 0.284 135 L C -0.648 176.278 176.870 0.093 0.000 1.023 135 L CA -0.933 53.907 54.840 -0.000 0.000 0.810 135 L CB 1.832 43.769 42.059 -0.203 0.000 1.231 135 L HN -0.315 nan 8.230 nan 0.000 0.423 136 V N 3.173 123.134 119.914 0.078 0.000 2.435 136 V HA 0.278 4.398 4.120 0.001 0.000 0.290 136 V C 0.075 176.274 176.094 0.175 0.000 1.030 136 V CA -0.916 61.453 62.300 0.116 0.000 0.881 136 V CB 1.869 33.748 31.823 0.094 0.000 0.983 136 V HN 0.644 nan 8.190 nan 0.000 0.445 137 K N 4.990 125.492 120.400 0.170 0.000 2.339 137 K HA 0.424 4.744 4.320 0.001 0.000 0.286 137 K C -0.736 175.923 176.600 0.098 0.000 1.050 137 K CA -0.195 56.179 56.287 0.146 0.000 0.956 137 K CB 0.636 33.174 32.500 0.064 0.000 0.990 137 K HN 0.411 nan 8.250 nan 0.000 0.475 138 I N 6.057 126.689 120.570 0.102 0.000 2.359 138 I HA 0.221 4.391 4.170 0.001 0.000 0.284 138 I C -2.255 173.900 176.117 0.062 0.000 1.018 138 I CA -2.900 58.449 61.300 0.083 0.000 1.173 138 I CB 0.776 38.839 38.000 0.106 0.000 1.326 138 I HN 0.276 nan 8.210 nan 0.000 0.462 139 P HA 0.143 nan 4.420 nan 0.000 0.268 139 P C 0.664 177.985 177.300 0.035 0.000 1.204 139 P CA -0.165 62.950 63.100 0.025 0.000 0.768 139 P CB 0.954 32.657 31.700 0.005 0.000 0.842 140 K N 1.628 122.051 120.400 0.038 0.000 2.113 140 K HA -0.188 4.132 4.320 0.001 0.000 0.208 140 K C 2.000 178.623 176.600 0.038 0.000 1.047 140 K CA 2.147 58.463 56.287 0.048 0.000 0.928 140 K CB -0.621 31.905 32.500 0.043 0.000 0.716 140 K HN 0.560 nan 8.250 nan 0.000 0.446 141 S N 0.781 116.495 115.700 0.024 0.000 2.440 141 S HA -0.184 4.286 4.470 0.001 0.000 0.240 141 S C 1.616 176.225 174.600 0.016 0.000 1.014 141 S CA 1.468 59.679 58.200 0.018 0.000 0.980 141 S CB -0.779 62.426 63.200 0.008 0.000 0.775 141 S HN 0.540 nan 8.310 nan 0.000 0.499 142 I N -2.487 118.092 120.570 0.015 0.000 4.050 142 I HA 0.446 4.616 4.170 0.001 0.000 0.327 142 I C 1.525 177.647 176.117 0.008 0.000 1.473 142 I CA -0.347 60.958 61.300 0.008 0.000 1.124 142 I CB 0.027 38.023 38.000 -0.007 0.000 1.129 142 I HN 0.082 nan 8.210 nan 0.000 0.428 143 E N 2.925 123.141 120.200 0.027 0.000 2.136 143 E HA -0.339 4.012 4.350 0.001 0.000 0.202 143 E C 1.599 178.153 176.600 -0.077 0.000 1.019 143 E CA 2.506 58.928 56.400 0.036 0.000 0.819 143 E CB -0.024 29.740 29.700 0.106 0.000 0.739 143 E HN 0.808 nan 8.360 nan 0.000 0.458 144 D N 0.727 121.086 120.400 -0.069 0.000 2.117 144 D HA -0.208 4.432 4.640 0.001 0.000 0.197 144 D C 1.955 178.176 176.300 -0.131 0.000 0.987 144 D CA 1.777 55.703 54.000 -0.123 0.000 0.829 144 D CB -0.564 40.209 40.800 -0.045 0.000 0.961 144 D HN 0.600 nan 8.370 nan 0.000 0.460 145 I N -3.795 116.739 120.570 -0.061 0.000 4.025 145 I HA 0.502 4.672 4.170 0.001 0.000 0.336 145 I C 1.831 177.932 176.117 -0.026 0.000 1.390 145 I CA -0.119 61.163 61.300 -0.030 0.000 1.099 145 I CB 0.398 38.418 38.000 0.033 0.000 1.049 145 I HN -0.058 nan 8.210 nan 0.000 0.394 146 G N 1.736 110.513 108.800 -0.039 0.000 2.471 146 G HA2 -0.179 3.782 3.960 0.001 0.000 0.219 146 G HA3 -0.179 3.782 3.960 0.001 0.000 0.219 146 G C 1.389 176.300 174.900 0.019 0.000 1.125 146 G CA 0.448 45.546 45.100 -0.002 0.000 0.775 146 G HN 0.418 nan 8.290 nan 0.000 0.548 147 I N 0.597 121.167 120.570 -0.001 0.000 2.454 147 I HA -0.042 4.128 4.170 0.001 0.000 0.254 147 I C 2.330 178.465 176.117 0.031 0.000 1.156 147 I CA 0.754 62.077 61.300 0.038 0.000 1.433 147 I CB 0.028 38.045 38.000 0.029 0.000 1.082 147 I HN 0.104 nan 8.210 nan 0.000 0.432 148 L N -0.062 121.168 121.223 0.012 0.000 2.456 148 L HA -0.109 4.231 4.340 0.001 0.000 0.224 148 L C 2.516 179.366 176.870 -0.033 0.000 1.148 148 L CA 0.765 55.610 54.840 0.008 0.000 0.825 148 L CB -0.768 41.314 42.059 0.038 0.000 0.937 148 L HN 0.313 nan 8.230 nan 0.000 0.450 149 A N -0.522 122.274 122.820 -0.041 0.000 1.972 149 A HA -0.238 4.082 4.320 0.001 0.000 0.219 149 A C 2.295 179.717 177.584 -0.271 0.000 1.169 149 A CA 1.360 53.336 52.037 -0.101 0.000 0.635 149 A CB -0.353 18.651 19.000 0.006 0.000 0.810 149 A HN 0.395 nan 8.150 nan 0.000 0.446 150 Q N 0.014 119.706 119.800 -0.180 0.000 1.967 150 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 150 Q C -0.604 175.232 176.000 -0.274 0.000 0.985 150 Q CA 2.250 57.862 55.803 -0.318 0.000 0.839 150 Q CB -1.165 27.611 28.738 0.063 0.000 0.906 150 Q HN 0.469 nan 8.270 nan 0.000 0.423 151 P HA -0.156 nan 4.420 nan 0.000 0.216 151 P C 1.721 178.957 177.300 -0.106 0.000 1.150 151 P CA 0.933 64.017 63.100 -0.028 0.000 0.837 151 P CB -0.314 31.405 31.700 0.032 0.000 0.786 152 L N 0.200 121.339 121.223 -0.140 0.000 2.131 152 L HA -0.062 4.279 4.340 0.001 0.000 0.210 152 L C 2.379 179.121 176.870 -0.213 0.000 1.092 152 L CA 1.803 56.546 54.840 -0.160 0.000 0.759 152 L CB -1.654 40.335 42.059 -0.116 0.000 0.903 152 L HN -0.093 nan 8.230 nan 0.000 0.435 153 A N -0.635 122.003 122.820 -0.303 0.000 1.940 153 A HA -0.233 4.087 4.320 0.001 0.000 0.219 153 A C 1.937 179.431 177.584 -0.150 0.000 1.176 153 A CA 1.921 53.786 52.037 -0.287 0.000 0.631 153 A CB -0.787 17.741 19.000 -0.786 0.000 0.814 153 A HN 0.564 nan 8.150 nan 0.000 0.446 154 D N -0.146 120.186 120.400 -0.113 0.000 2.178 154 D HA -0.089 4.551 4.640 0.001 0.000 0.202 154 D C 1.764 178.041 176.300 -0.037 0.000 0.974 154 D CA 1.122 55.138 54.000 0.026 0.000 0.841 154 D CB -0.276 40.674 40.800 0.249 0.000 0.953 154 D HN 0.565 nan 8.370 nan 0.000 0.478 155 I N 1.016 121.410 120.570 -0.293 0.000 2.480 155 I HA -0.134 4.037 4.170 0.001 0.000 0.251 155 I C 2.309 178.142 176.117 -0.474 0.000 1.124 155 I CA 0.607 61.478 61.300 -0.716 0.000 1.444 155 I CB 0.014 37.391 38.000 -1.037 0.000 1.098 155 I HN -0.161 nan 8.210 nan 0.000 0.428 156 E N 1.213 121.249 120.200 -0.274 0.000 2.058 156 E HA -0.269 4.081 4.350 0.001 0.000 0.194 156 E C 2.089 178.623 176.600 -0.111 0.000 0.997 156 E CA 1.049 57.387 56.400 -0.103 0.000 0.801 156 E CB -0.339 29.397 29.700 0.059 0.000 0.746 156 E HN 0.312 nan 8.360 nan 0.000 0.450 157 K N 1.239 121.433 120.400 -0.343 0.000 2.063 157 K HA -0.097 4.224 4.320 0.001 0.000 0.208 157 K C 2.170 178.686 176.600 -0.139 0.000 1.048 157 K CA 1.320 57.261 56.287 -0.577 0.000 0.928 157 K CB -0.175 31.894 32.500 -0.719 0.000 0.713 157 K HN -0.047 nan 8.250 nan 0.000 0.442 158 S N 1.315 116.988 115.700 -0.046 0.000 2.356 158 S HA -0.070 4.400 4.470 0.001 0.000 0.223 158 S C 2.129 176.815 174.600 0.143 0.000 1.032 158 S CA 1.361 59.636 58.200 0.125 0.000 1.005 158 S CB -0.199 63.185 63.200 0.307 0.000 0.867 158 S HN 0.298 nan 8.310 nan 0.000 0.449 159 I N 1.371 121.965 120.570 0.040 0.000 2.252 159 I HA -0.170 4.001 4.170 0.001 0.000 0.245 159 I C 2.737 178.956 176.117 0.171 0.000 1.102 159 I CA 1.215 62.556 61.300 0.067 0.000 1.385 159 I CB -0.406 37.458 38.000 -0.227 0.000 1.064 159 I HN 0.396 nan 8.210 nan 0.000 0.414 160 E N 1.383 121.673 120.200 0.151 0.000 2.049 160 E HA -0.336 4.014 4.350 0.001 0.000 0.198 160 E C 2.097 178.785 176.600 0.146 0.000 1.007 160 E CA 1.983 58.482 56.400 0.166 0.000 0.809 160 E CB -0.097 29.717 29.700 0.190 0.000 0.749 160 E HN 0.458 nan 8.360 nan 0.000 0.450 161 E N 0.126 120.410 120.200 0.141 0.000 2.051 161 E HA -0.203 4.147 4.350 0.001 0.000 0.192 161 E C 2.247 178.919 176.600 0.121 0.000 0.991 161 E CA 1.438 57.926 56.400 0.146 0.000 0.799 161 E CB -0.137 29.673 29.700 0.184 0.000 0.748 161 E HN 0.382 nan 8.360 nan 0.000 0.449 162 I N 0.877 121.535 120.570 0.147 0.000 2.179 162 I HA -0.313 3.858 4.170 0.001 0.000 0.242 162 I C 2.398 178.553 176.117 0.062 0.000 1.088 162 I CA 0.951 62.325 61.300 0.124 0.000 1.357 162 I CB -0.225 37.920 38.000 0.242 0.000 1.051 162 I HN 0.219 nan 8.210 nan 0.000 0.409 163 L N 0.227 121.537 121.223 0.144 0.000 2.042 163 L HA -0.232 4.108 4.340 0.001 0.000 0.210 163 L C 2.497 179.395 176.870 0.047 0.000 1.076 163 L CA 1.555 56.469 54.840 0.124 0.000 0.749 163 L CB -0.755 41.415 42.059 0.185 0.000 0.893 163 L HN 0.301 nan 8.230 nan 0.000 0.432 164 E N -0.276 119.957 120.200 0.054 0.000 2.077 164 E HA -0.186 4.164 4.350 0.001 0.000 0.193 164 E C 2.307 178.901 176.600 -0.010 0.000 0.989 164 E CA 1.234 57.652 56.400 0.030 0.000 0.800 164 E CB -0.132 29.594 29.700 0.043 0.000 0.746 164 E HN 0.272 nan 8.360 nan 0.000 0.452 165 V N 1.539 121.437 119.914 -0.026 0.000 2.295 165 V HA -0.229 3.892 4.120 0.001 0.000 0.246 165 V C 2.153 178.165 176.094 -0.137 0.000 1.049 165 V CA 1.508 63.771 62.300 -0.062 0.000 1.024 165 V CB -0.374 31.422 31.823 -0.044 0.000 0.648 165 V HN 0.240 nan 8.190 nan 0.000 0.447 166 Q N -0.116 119.539 119.800 -0.242 0.000 2.508 166 Q HA -0.154 4.186 4.340 0.001 0.000 0.214 166 Q C 2.073 177.948 176.000 -0.207 0.000 0.979 166 Q CA 0.895 56.438 55.803 -0.433 0.000 0.911 166 Q CB -0.400 27.748 28.738 -0.984 0.000 0.969 166 Q HN 0.617 nan 8.270 nan 0.000 0.504 167 K N 0.573 120.925 120.400 -0.079 0.000 2.280 167 K HA -0.131 4.190 4.320 0.001 0.000 0.202 167 K C 1.923 178.513 176.600 -0.016 0.000 1.047 167 K CA 0.808 57.088 56.287 -0.011 0.000 0.942 167 K CB -0.083 32.421 32.500 0.007 0.000 0.739 167 K HN 0.251 nan 8.250 nan 0.000 0.457 168 R N 0.684 121.156 120.500 -0.046 0.000 2.200 168 R HA -0.075 4.265 4.340 0.001 0.000 0.234 168 R C 0.201 176.486 176.300 -0.024 0.000 1.127 168 R CA 0.826 56.904 56.100 -0.037 0.000 0.989 168 R CB -0.545 29.723 30.300 -0.053 0.000 0.869 168 R HN -0.117 nan 8.270 nan 0.000 0.459 169 V N 3.195 123.089 119.914 -0.033 0.000 2.432 169 V HA 0.124 4.245 4.120 0.001 0.000 0.271 169 V C -1.411 174.724 176.094 0.069 0.000 1.046 169 V CA -1.607 60.705 62.300 0.021 0.000 0.945 169 V CB 1.454 33.300 31.823 0.038 0.000 0.992 169 V HN 0.080 nan 8.190 nan 0.000 0.471 170 P HA -0.111 nan 4.420 nan 0.000 0.216 170 P C 0.139 177.491 177.300 0.085 0.000 1.157 170 P CA 1.211 64.348 63.100 0.061 0.000 0.880 170 P CB 0.148 31.878 31.700 0.049 0.000 0.791 171 V N -1.556 118.426 119.914 0.113 0.000 2.445 171 V HA 0.188 4.309 4.120 0.001 0.000 0.283 171 V C -0.565 175.655 176.094 0.210 0.000 1.014 171 V CA -0.573 61.804 62.300 0.128 0.000 0.852 171 V CB 1.454 33.322 31.823 0.076 0.000 1.021 171 V HN 0.077 nan 8.190 nan 0.000 0.435 172 W N 4.017 125.330 121.300 0.021 0.000 3.220 172 W HA 0.200 4.861 4.660 0.000 0.000 0.328 172 W C 1.384 177.919 176.519 0.027 0.000 1.205 172 W CA 0.313 57.673 57.345 0.025 0.000 1.773 172 W CB 0.383 29.863 29.460 0.034 0.000 1.086 172 W HN 0.635 nan 8.180 nan 0.000 0.622 173 T N -0.926 113.660 114.554 0.053 0.000 2.788 173 T HA 0.309 4.660 4.350 0.001 0.000 0.287 173 T C 0.664 175.305 174.700 -0.100 0.000 1.007 173 T CA -0.672 61.393 62.100 -0.058 0.000 1.005 173 T CB 0.840 69.713 68.868 0.009 0.000 1.012 173 T HN -0.084 nan 8.240 nan 0.000 0.530 174 c N 0.798 119.334 118.600 -0.106 0.000 2.517 174 c HA 0.294 4.864 4.570 0.001 0.000 0.357 174 c C 2.089 176.152 174.090 -0.046 0.000 1.485 174 c CA -0.537 55.739 56.329 -0.089 0.000 2.148 174 c CB -0.013 42.438 42.510 -0.097 0.000 2.019 174 c HN 0.935 nan 8.230 nan 0.000 0.576 175 D N 1.015 121.393 120.400 -0.037 0.000 2.221 175 D HA -0.114 4.526 4.640 0.001 0.000 0.204 175 D C 1.303 177.594 176.300 -0.014 0.000 0.982 175 D CA 1.500 55.487 54.000 -0.021 0.000 0.857 175 D CB -0.379 40.410 40.800 -0.019 0.000 0.934 175 D HN 0.743 nan 8.370 nan 0.000 0.475 176 D N -1.385 119.005 120.400 -0.017 0.000 2.339 176 D HA 0.127 4.768 4.640 0.001 0.000 0.217 176 D C 1.513 177.810 176.300 -0.005 0.000 1.050 176 D CA 0.683 54.678 54.000 -0.009 0.000 0.856 176 D CB -0.087 40.709 40.800 -0.008 0.000 0.922 176 D HN 0.165 nan 8.370 nan 0.000 0.518 177 G N -0.058 108.737 108.800 -0.008 0.000 2.179 177 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 177 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 177 G C 0.526 175.425 174.900 -0.002 0.000 0.977 177 G CA 0.778 45.877 45.100 -0.000 0.000 0.641 177 G HN 0.832 nan 8.290 nan 0.000 0.533 178 T N -2.169 112.377 114.554 -0.014 0.000 2.889 178 T HA 0.733 5.084 4.350 0.001 0.000 0.278 178 T C 1.141 175.812 174.700 -0.049 0.000 0.995 178 T CA -0.409 61.684 62.100 -0.012 0.000 0.966 178 T CB 1.500 70.368 68.868 -0.000 0.000 1.237 178 T HN 0.371 nan 8.240 nan 0.000 0.591 179 L N 1.187 122.382 121.223 -0.047 0.000 2.741 179 L HA 0.283 4.623 4.340 0.001 0.000 0.237 179 L C 1.558 178.374 176.870 -0.091 0.000 1.178 179 L CA -0.329 54.435 54.840 -0.127 0.000 0.973 179 L CB -0.557 41.451 42.059 -0.084 0.000 1.255 179 L HN 0.543 nan 8.230 nan 0.000 0.498 180 N N 0.948 119.623 118.700 -0.041 0.000 2.137 180 N HA -0.210 4.530 4.740 0.001 0.000 0.190 180 N C 1.950 177.436 175.510 -0.039 0.000 1.017 180 N CA 1.770 54.812 53.050 -0.015 0.000 0.859 180 N CB -0.404 38.082 38.487 -0.001 0.000 1.002 180 N HN 0.579 nan 8.380 nan 0.000 0.428 181 c N 0.473 119.023 118.600 -0.083 0.000 2.500 181 c HA 0.265 4.836 4.570 0.001 0.000 0.273 181 c C 0.722 174.727 174.090 -0.142 0.000 1.428 181 c CA -0.782 55.489 56.329 -0.097 0.000 1.766 181 c CB -0.624 41.822 42.510 -0.106 0.000 1.817 181 c HN 0.024 nan 8.230 nan 0.000 0.543 182 R N 2.541 122.919 120.500 -0.202 0.000 2.438 182 R HA 0.390 4.730 4.340 0.001 0.000 0.287 182 R C -0.361 175.892 176.300 -0.079 0.000 1.077 182 R CA 0.469 56.427 56.100 -0.236 0.000 1.034 182 R CB 0.400 30.428 30.300 -0.455 0.000 0.993 182 R HN 0.621 nan 8.270 nan 0.000 0.459 183 K N 1.424 121.798 120.400 -0.044 0.000 2.221 183 K HA 0.472 4.792 4.320 0.001 0.000 0.258 183 K C -0.651 176.077 176.600 0.213 0.000 0.944 183 K CA -0.806 55.535 56.287 0.091 0.000 0.823 183 K CB 2.254 34.644 32.500 -0.184 0.000 1.113 183 K HN 0.163 nan 8.250 nan 0.000 0.431 184 V N 3.442 123.506 119.914 0.251 0.000 2.495 184 V HA 0.284 4.404 4.120 0.001 0.000 0.298 184 V C -0.884 175.272 176.094 0.103 0.000 1.031 184 V CA -1.002 61.311 62.300 0.022 0.000 0.871 184 V CB 1.550 33.070 31.823 -0.506 0.000 0.988 184 V HN 0.543 nan 8.190 nan 0.000 0.432 185 L N 6.550 127.609 121.223 -0.273 0.000 2.262 185 L HA 0.562 4.902 4.340 0.001 0.000 0.288 185 L C -0.355 176.331 176.870 -0.306 0.000 1.035 185 L CA 0.157 54.674 54.840 -0.538 0.000 0.820 185 L CB 1.364 42.706 42.059 -1.196 0.000 1.204 185 L HN 0.466 nan 8.230 nan 0.000 0.424 186 V N 6.434 126.247 119.914 -0.169 0.000 2.333 186 V HA 0.322 4.442 4.120 0.001 0.000 0.274 186 V C -0.060 175.968 176.094 -0.110 0.000 1.028 186 V CA -0.654 61.562 62.300 -0.140 0.000 0.851 186 V CB 1.304 33.104 31.823 -0.038 0.000 1.000 186 V HN 0.479 nan 8.190 nan 0.000 0.456 187 V N 4.525 124.359 119.914 -0.133 0.000 2.364 187 V HA 0.834 4.954 4.120 0.001 0.000 0.272 187 V C 0.706 176.781 176.094 -0.032 0.000 1.036 187 V CA 0.289 62.550 62.300 -0.065 0.000 0.880 187 V CB 0.581 32.357 31.823 -0.079 0.000 0.991 187 V HN 1.232 nan 8.190 nan 0.000 0.460 188 G N 3.573 112.376 108.800 0.005 0.000 3.355 188 G HA2 0.010 3.971 3.960 0.001 0.000 0.686 188 G HA3 0.010 3.971 3.960 0.001 0.000 0.686 188 G C -0.280 174.640 174.900 0.034 0.000 1.097 188 G CA -0.298 44.817 45.100 0.026 0.000 0.881 188 G HN 1.044 nan 8.290 nan 0.000 0.550 189 T N 0.531 115.116 114.554 0.052 0.000 3.210 189 T HA 1.000 5.350 4.350 0.001 0.000 0.290 189 T C 1.497 176.219 174.700 0.037 0.000 1.229 189 T CA 0.470 62.603 62.100 0.054 0.000 0.920 189 T CB 1.026 69.946 68.868 0.086 0.000 2.279 189 T HN 2.836 nan 8.240 nan 0.000 0.552 190 G N 1.178 109.988 108.800 0.016 0.000 2.746 190 G HA2 -0.039 3.921 3.960 0.001 0.000 0.685 190 G HA3 -0.039 3.921 3.960 0.001 0.000 0.685 190 G C -2.012 172.904 174.900 0.027 0.000 1.350 190 G CA -0.316 44.793 45.100 0.015 0.000 0.837 190 G HN 0.614 nan 8.290 nan 0.000 0.564 191 P HA -0.045 nan 4.420 nan 0.000 0.218 191 P C 1.996 179.320 177.300 0.040 0.000 1.149 191 P CA 1.291 64.411 63.100 0.033 0.000 0.817 191 P CB 0.134 31.860 31.700 0.044 0.000 0.785 192 I N 0.456 121.070 120.570 0.072 0.000 2.163 192 I HA -0.082 4.088 4.170 0.001 0.000 0.240 192 I C 2.718 178.911 176.117 0.126 0.000 1.081 192 I CA 1.726 63.075 61.300 0.083 0.000 1.353 192 I CB -2.217 35.887 38.000 0.173 0.000 1.054 192 I HN 0.005 nan 8.210 nan 0.000 0.407 193 G N 0.571 109.435 108.800 0.107 0.000 2.440 193 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 193 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 193 G C 1.870 176.820 174.900 0.085 0.000 1.154 193 G CA 1.025 46.185 45.100 0.099 0.000 0.767 193 G HN 0.265 nan 8.290 nan 0.000 0.552 194 V N 0.865 120.798 119.914 0.033 0.000 2.287 194 V HA -0.158 3.962 4.120 0.001 0.000 0.248 194 V C 2.918 178.970 176.094 -0.070 0.000 1.053 194 V CA 1.597 63.881 62.300 -0.027 0.000 1.027 194 V CB -0.435 31.363 31.823 -0.042 0.000 0.646 194 V HN 0.346 nan 8.190 nan 0.000 0.447 195 L N -1.754 119.441 121.223 -0.045 0.000 2.027 195 L HA -0.134 4.206 4.340 0.001 0.000 0.206 195 L C 2.410 179.203 176.870 -0.128 0.000 1.074 195 L CA 1.653 56.447 54.840 -0.077 0.000 0.745 195 L CB -0.585 41.428 42.059 -0.077 0.000 0.898 195 L HN 0.229 nan 8.230 nan 0.000 0.433 196 F N 0.391 120.260 119.950 -0.134 0.000 2.091 196 F HA -0.313 4.215 4.527 0.000 0.000 0.299 196 F C 2.678 178.488 175.800 0.017 0.000 1.103 196 F CA 2.078 60.016 58.000 -0.104 0.000 1.228 196 F CB -0.580 38.386 39.000 -0.056 0.000 0.984 196 F HN 0.031 nan 8.300 nan 0.000 0.477 197 T N 0.525 115.192 114.554 0.188 0.000 2.684 197 T HA -0.202 4.149 4.350 0.001 0.000 0.267 197 T C 2.109 176.768 174.700 -0.069 0.000 1.036 197 T CA 1.404 63.556 62.100 0.086 0.000 1.148 197 T CB -0.539 68.323 68.868 -0.010 0.000 0.863 197 T HN 0.160 nan 8.240 nan 0.000 0.436 198 L N 0.089 121.153 121.223 -0.265 0.000 2.046 198 L HA -0.048 4.293 4.340 0.001 0.000 0.208 198 L C 2.390 179.060 176.870 -0.334 0.000 1.077 198 L CA 0.728 55.228 54.840 -0.568 0.000 0.747 198 L CB -0.381 41.000 42.059 -1.129 0.000 0.896 198 L HN 0.214 nan 8.230 nan 0.000 0.432 199 L N -1.237 119.882 121.223 -0.173 0.000 2.072 199 L HA -0.125 4.216 4.340 0.001 0.000 0.205 199 L C 2.229 178.874 176.870 -0.375 0.000 1.079 199 L CA 1.661 56.356 54.840 -0.242 0.000 0.752 199 L CB -0.551 41.287 42.059 -0.369 0.000 0.906 199 L HN -0.000 nan 8.230 nan 0.000 0.436 200 F N -0.089 119.798 119.950 -0.105 0.000 2.161 200 F HA -0.177 4.350 4.527 0.000 0.000 0.300 200 F C 2.571 178.394 175.800 0.039 0.000 1.089 200 F CA 1.179 59.196 58.000 0.028 0.000 1.282 200 F CB -0.482 38.583 39.000 0.108 0.000 1.010 200 F HN 0.048 nan 8.300 nan 0.000 0.485 201 R N -0.298 120.295 120.500 0.154 0.000 2.066 201 R HA -0.085 4.256 4.340 0.001 0.000 0.232 201 R C 2.167 178.566 176.300 0.166 0.000 1.131 201 R CA 1.672 57.831 56.100 0.100 0.000 0.955 201 R CB -1.597 28.667 30.300 -0.059 0.000 0.851 201 R HN 0.207 nan 8.270 nan 0.000 0.432 202 T N 1.128 115.774 114.554 0.154 0.000 2.649 202 T HA -0.192 4.159 4.350 0.001 0.000 0.268 202 T C 1.410 176.278 174.700 0.280 0.000 1.036 202 T CA 1.525 63.743 62.100 0.197 0.000 1.157 202 T CB -0.327 68.612 68.868 0.118 0.000 0.861 202 T HN 0.182 nan 8.240 nan 0.000 0.445 203 Y N 0.805 121.176 120.300 0.118 0.000 2.632 203 Y HA 0.270 4.821 4.550 0.001 0.000 0.301 203 Y C 2.156 178.139 175.900 0.139 0.000 1.172 203 Y CA -0.204 57.974 58.100 0.130 0.000 1.328 203 Y CB -0.908 37.644 38.460 0.153 0.000 1.016 203 Y HN 0.434 nan 8.280 nan 0.000 0.529 204 G N -0.550 108.418 108.800 0.280 0.000 2.175 204 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 204 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 204 G C 0.008 174.997 174.900 0.149 0.000 0.982 204 G CA 0.029 45.236 45.100 0.179 0.000 0.641 204 G HN 0.179 nan 8.290 nan 0.000 0.527 205 L N 1.186 122.534 121.223 0.207 0.000 2.452 205 L HA 0.494 4.834 4.340 0.001 0.000 0.267 205 L C 0.929 177.862 176.870 0.105 0.000 1.188 205 L CA 0.021 54.946 54.840 0.142 0.000 0.821 205 L CB 0.496 42.662 42.059 0.178 0.000 1.102 205 L HN 0.247 nan 8.230 nan 0.000 0.470 206 E N 0.499 120.747 120.200 0.081 0.000 2.313 206 E HA 0.409 4.760 4.350 0.001 0.000 0.276 206 E C -1.145 175.541 176.600 0.143 0.000 1.031 206 E CA -0.404 56.042 56.400 0.077 0.000 0.857 206 E CB 1.435 31.235 29.700 0.167 0.000 1.040 206 E HN 0.233 nan 8.360 nan 0.000 0.408 207 V N 3.691 123.629 119.914 0.041 0.000 2.604 207 V HA 0.288 4.408 4.120 0.001 0.000 0.305 207 V C -0.770 175.360 176.094 0.060 0.000 1.043 207 V CA -0.918 61.446 62.300 0.106 0.000 0.888 207 V CB 1.521 33.368 31.823 0.040 0.000 0.995 207 V HN 0.657 nan 8.190 nan 0.000 0.429 208 W N 4.988 126.328 121.300 0.067 0.000 2.417 208 W HA 0.563 5.223 4.660 0.000 0.000 0.315 208 W C -0.349 176.129 176.519 -0.067 0.000 1.045 208 W CA -0.695 56.672 57.345 0.036 0.000 1.221 208 W CB 1.874 31.391 29.460 0.095 0.000 1.309 208 W HN 0.408 nan 8.180 nan 0.000 0.453 209 M N 3.098 122.746 119.600 0.080 0.000 2.249 209 M HA 0.500 4.980 4.480 0.001 0.000 0.351 209 M C 0.119 176.283 176.300 -0.227 0.000 1.180 209 M CA -0.104 55.188 55.300 -0.013 0.000 1.127 209 M CB 1.301 33.952 32.600 0.084 0.000 1.546 209 M HN 0.338 nan 8.290 nan 0.000 0.461 210 A N 3.698 126.400 122.820 -0.196 0.000 2.353 210 A HA 0.714 5.034 4.320 0.001 0.000 0.299 210 A C -1.084 176.400 177.584 -0.167 0.000 1.089 210 A CA -0.762 51.137 52.037 -0.229 0.000 0.736 210 A CB 1.039 20.117 19.000 0.129 0.000 1.195 210 A HN 0.850 nan 8.150 nan 0.000 0.447 211 N N 0.533 119.091 118.700 -0.235 0.000 2.321 211 N HA 0.351 5.091 4.740 0.001 0.000 0.290 211 N C -0.614 174.866 175.510 -0.050 0.000 1.212 211 N CA -0.631 52.407 53.050 -0.021 0.000 0.767 211 N CB 2.195 40.766 38.487 0.139 0.000 1.494 211 N HN 0.624 nan 8.380 nan 0.000 0.479 212 R N 1.331 121.819 120.500 -0.019 0.000 4.860 212 R HA 0.089 4.429 4.340 0.001 0.000 0.191 212 R C -0.231 176.067 176.300 -0.004 0.000 1.936 212 R CA 0.317 56.390 56.100 -0.045 0.000 1.609 212 R CB -0.424 29.863 30.300 -0.023 0.000 1.392 212 R HN 0.552 nan 8.270 nan 0.000 0.844 213 R N -2.286 118.230 120.500 0.027 0.000 3.086 213 R HA 0.174 4.514 4.340 0.001 0.000 0.286 213 R C -1.439 174.938 176.300 0.129 0.000 0.958 213 R CA -1.074 55.060 56.100 0.056 0.000 0.822 213 R CB 0.442 30.782 30.300 0.067 0.000 1.382 213 R HN -0.148 nan 8.270 nan 0.000 0.519 214 E N 0.793 121.025 120.200 0.053 0.000 2.345 214 E HA 0.360 4.710 4.350 0.001 0.000 0.259 214 E C -2.150 174.352 176.600 -0.163 0.000 1.117 214 E CA -1.826 54.561 56.400 -0.023 0.000 0.913 214 E CB 0.677 30.343 29.700 -0.058 0.000 1.057 214 E HN 0.352 nan 8.360 nan 0.000 0.432 215 P HA -0.005 nan 4.420 nan 0.000 0.269 215 P C 0.013 177.178 177.300 -0.225 0.000 1.209 215 P CA 0.040 62.809 63.100 -0.552 0.000 0.776 215 P CB 0.293 31.527 31.700 -0.777 0.000 0.876 216 T N -1.957 112.515 114.554 -0.137 0.000 2.729 216 T HA 0.095 4.445 4.350 0.001 0.000 0.298 216 T C 1.167 175.812 174.700 -0.091 0.000 1.013 216 T CA -0.352 61.707 62.100 -0.069 0.000 0.957 216 T CB 0.476 69.318 68.868 -0.043 0.000 1.130 216 T HN 0.469 nan 8.240 nan 0.000 0.526 217 E N -0.566 119.598 120.200 -0.059 0.000 2.106 217 E HA -0.108 4.243 4.350 0.001 0.000 0.192 217 E C 2.075 178.635 176.600 -0.067 0.000 0.984 217 E CA 0.852 57.216 56.400 -0.060 0.000 0.806 217 E CB -0.157 29.521 29.700 -0.037 0.000 0.750 217 E HN 0.505 nan 8.360 nan 0.000 0.458 218 V N 1.482 121.359 119.914 -0.061 0.000 2.261 218 V HA -0.277 3.843 4.120 0.001 0.000 0.246 218 V C 2.118 178.162 176.094 -0.083 0.000 1.047 218 V CA 2.308 64.570 62.300 -0.064 0.000 1.015 218 V CB -0.528 31.262 31.823 -0.055 0.000 0.642 218 V HN 0.294 nan 8.190 nan 0.000 0.446 219 E N -0.436 119.710 120.200 -0.090 0.000 2.058 219 E HA -0.325 4.026 4.350 0.001 0.000 0.194 219 E C 2.249 178.766 176.600 -0.138 0.000 0.997 219 E CA 1.573 57.912 56.400 -0.102 0.000 0.801 219 E CB -0.222 29.417 29.700 -0.102 0.000 0.746 219 E HN 0.490 nan 8.360 nan 0.000 0.450 220 Q N 0.429 120.134 119.800 -0.158 0.000 2.084 220 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 220 Q C 2.018 177.950 176.000 -0.114 0.000 0.978 220 Q CA 2.071 57.783 55.803 -0.151 0.000 0.844 220 Q CB -0.411 28.244 28.738 -0.139 0.000 0.898 220 Q HN 0.194 nan 8.270 nan 0.000 0.426 221 T N -0.499 113.996 114.554 -0.098 0.000 2.788 221 T HA -0.091 4.259 4.350 0.001 0.000 0.268 221 T C 1.782 176.414 174.700 -0.114 0.000 1.044 221 T CA 1.221 63.269 62.100 -0.086 0.000 1.139 221 T CB -0.330 68.499 68.868 -0.066 0.000 0.867 221 T HN 0.082 nan 8.240 nan 0.000 0.454 222 V N 1.283 121.115 119.914 -0.137 0.000 2.261 222 V HA -0.146 3.974 4.120 0.001 0.000 0.246 222 V C 2.379 178.357 176.094 -0.194 0.000 1.047 222 V CA 1.453 63.636 62.300 -0.194 0.000 1.015 222 V CB -0.589 31.123 31.823 -0.184 0.000 0.642 222 V HN 0.448 nan 8.190 nan 0.000 0.446 223 I N -0.230 120.254 120.570 -0.143 0.000 2.087 223 I HA -0.350 3.820 4.170 0.001 0.000 0.240 223 I C 2.555 178.595 176.117 -0.129 0.000 1.054 223 I CA 2.148 63.371 61.300 -0.127 0.000 1.311 223 I CB -0.342 37.596 38.000 -0.102 0.000 1.024 223 I HN 0.370 nan 8.210 nan 0.000 0.402 224 E N 0.060 120.195 120.200 -0.108 0.000 2.028 224 E HA -0.260 4.090 4.350 0.001 0.000 0.191 224 E C 2.173 178.726 176.600 -0.078 0.000 0.988 224 E CA 1.278 57.629 56.400 -0.082 0.000 0.799 224 E CB -0.063 29.598 29.700 -0.064 0.000 0.755 224 E HN 0.399 nan 8.360 nan 0.000 0.447 225 E N -0.397 119.749 120.200 -0.090 0.000 2.150 225 E HA -0.142 4.209 4.350 0.001 0.000 0.193 225 E C 1.718 178.262 176.600 -0.094 0.000 0.985 225 E CA 1.602 57.968 56.400 -0.056 0.000 0.814 225 E CB 0.185 29.863 29.700 -0.037 0.000 0.752 225 E HN 0.303 nan 8.360 nan 0.000 0.466 226 T N -2.654 111.744 114.554 -0.261 0.000 3.040 226 T HA 0.167 4.517 4.350 0.001 0.000 0.250 226 T C 0.350 174.943 174.700 -0.179 0.000 1.058 226 T CA -0.153 61.726 62.100 -0.369 0.000 0.988 226 T CB 0.101 68.551 68.868 -0.697 0.000 0.993 226 T HN 0.055 nan 8.240 nan 0.000 0.519 227 K N 1.472 121.786 120.400 -0.143 0.000 3.239 227 K HA -0.107 4.214 4.320 0.001 0.000 0.270 227 K C -0.783 175.713 176.600 -0.173 0.000 1.083 227 K CA 0.385 56.599 56.287 -0.122 0.000 0.782 227 K CB -2.243 30.215 32.500 -0.071 0.000 1.290 227 K HN 0.470 nan 8.250 nan 0.000 0.474 228 T N 0.975 115.410 114.554 -0.198 0.000 2.895 228 T HA 0.342 4.692 4.350 0.001 0.000 0.283 228 T C 0.209 174.745 174.700 -0.273 0.000 1.014 228 T CA -0.900 61.056 62.100 -0.240 0.000 1.037 228 T CB 1.037 69.793 68.868 -0.187 0.000 1.006 228 T HN 0.165 nan 8.240 nan 0.000 0.468 229 N N 0.939 119.358 118.700 -0.467 0.000 2.489 229 N HA 0.401 5.142 4.740 0.001 0.000 0.284 229 N C -1.387 174.011 175.510 -0.187 0.000 1.158 229 N CA -0.396 52.324 53.050 -0.549 0.000 0.965 229 N CB 1.666 39.208 38.487 -1.575 0.000 1.195 229 N HN 0.606 nan 8.380 nan 0.000 0.506 230 Y N 0.729 120.972 120.300 -0.094 0.000 2.421 230 Y HA 0.330 4.881 4.550 0.001 0.000 0.339 230 Y C -1.656 174.398 175.900 0.258 0.000 0.996 230 Y CA -0.956 57.191 58.100 0.079 0.000 1.046 230 Y CB 1.210 39.676 38.460 0.010 0.000 1.226 230 Y HN 0.488 nan 8.280 nan 0.000 0.445 231 Y N 6.592 126.724 120.300 -0.280 0.000 2.338 231 Y HA 0.409 4.959 4.550 0.001 0.000 0.333 231 Y C -1.083 174.624 175.900 -0.323 0.000 0.968 231 Y CA -1.256 56.786 58.100 -0.096 0.000 1.123 231 Y CB 1.016 39.499 38.460 0.038 0.000 1.165 231 Y HN 0.693 nan 8.280 nan 0.000 0.452 232 N N 3.206 121.499 118.700 -0.679 0.000 2.401 232 N HA 0.037 4.778 4.740 0.001 0.000 0.255 232 N C 0.037 174.944 175.510 -1.005 0.000 1.110 232 N CA 0.505 53.235 53.050 -0.533 0.000 0.949 232 N CB 1.049 39.411 38.487 -0.208 0.000 1.110 232 N HN 0.702 nan 8.380 nan 0.000 0.490 233 S N 1.353 116.635 115.700 -0.697 0.000 2.582 233 S HA 0.066 4.536 4.470 0.001 0.000 0.234 233 S C 1.247 175.603 174.600 -0.408 0.000 0.961 233 S CA -0.387 57.396 58.200 -0.695 0.000 0.953 233 S CB -0.056 62.711 63.200 -0.721 0.000 0.800 233 S HN 0.392 nan 8.310 nan 0.000 0.471 234 S N 3.214 118.745 115.700 -0.282 0.000 2.402 234 S HA -0.048 4.422 4.470 0.001 0.000 0.233 234 S C 1.137 175.662 174.600 -0.126 0.000 1.030 234 S CA 1.140 59.247 58.200 -0.155 0.000 1.003 234 S CB -0.306 62.827 63.200 -0.112 0.000 0.813 234 S HN 0.670 nan 8.310 nan 0.000 0.477 235 N N 0.836 119.448 118.700 -0.147 0.000 2.328 235 N HA 0.350 5.090 4.740 0.001 0.000 0.247 235 N C 0.593 176.060 175.510 -0.071 0.000 1.165 235 N CA 0.552 53.552 53.050 -0.083 0.000 0.873 235 N CB 0.990 39.444 38.487 -0.056 0.000 1.125 235 N HN 0.439 nan 8.380 nan 0.000 0.513 236 G N 0.506 109.224 108.800 -0.137 0.000 2.610 236 G HA2 -0.262 3.698 3.960 0.001 0.000 0.304 236 G HA3 -0.262 3.698 3.960 0.001 0.000 0.304 236 G C -0.472 174.345 174.900 -0.139 0.000 1.309 236 G CA -0.608 44.434 45.100 -0.096 0.000 0.906 236 G HN 0.227 nan 8.290 nan 0.000 0.521 237 Y N 0.176 120.546 120.300 0.117 0.000 2.445 237 Y HA 0.218 4.768 4.550 0.001 0.000 0.247 237 Y C 2.338 178.214 175.900 -0.039 0.000 1.129 237 Y CA 0.733 58.866 58.100 0.055 0.000 1.251 237 Y CB 0.395 38.835 38.460 -0.033 0.000 1.176 237 Y HN 0.499 nan 8.280 nan 0.000 0.522 238 D N 0.876 121.343 120.400 0.112 0.000 2.133 238 D HA -0.214 4.426 4.640 0.001 0.000 0.192 238 D C 1.817 178.128 176.300 0.018 0.000 1.001 238 D CA 1.647 55.677 54.000 0.050 0.000 0.844 238 D CB 0.005 40.830 40.800 0.043 0.000 0.944 238 D HN 0.235 nan 8.370 nan 0.000 0.447 239 K N -0.351 120.083 120.400 0.056 0.000 2.097 239 K HA -0.101 4.219 4.320 0.001 0.000 0.205 239 K C 2.016 178.575 176.600 -0.069 0.000 1.050 239 K CA 0.289 56.609 56.287 0.054 0.000 0.938 239 K CB -0.219 32.386 32.500 0.174 0.000 0.718 239 K HN 0.086 nan 8.250 nan 0.000 0.442 240 L N 2.101 123.120 121.223 -0.340 0.000 2.017 240 L HA -0.179 4.161 4.340 0.001 0.000 0.208 240 L C 2.297 179.009 176.870 -0.263 0.000 1.073 240 L CA 1.839 56.353 54.840 -0.543 0.000 0.745 240 L CB -0.428 41.003 42.059 -1.048 0.000 0.894 240 L HN 0.025 nan 8.230 nan 0.000 0.432 241 K N -0.910 119.395 120.400 -0.158 0.000 2.097 241 K HA -0.189 4.132 4.320 0.001 0.000 0.206 241 K C 1.646 178.181 176.600 -0.109 0.000 1.049 241 K CA 1.706 57.927 56.287 -0.110 0.000 0.933 241 K CB -0.112 32.354 32.500 -0.057 0.000 0.717 241 K HN 0.358 nan 8.250 nan 0.000 0.442 242 D N 0.228 120.581 120.400 -0.079 0.000 2.097 242 D HA -0.128 4.512 4.640 0.001 0.000 0.195 242 D C 2.096 178.356 176.300 -0.066 0.000 0.989 242 D CA 1.791 55.757 54.000 -0.058 0.000 0.827 242 D CB -0.223 40.561 40.800 -0.027 0.000 0.966 242 D HN 0.320 nan 8.370 nan 0.000 0.456 243 S N 0.165 115.823 115.700 -0.071 0.000 2.348 243 S HA -0.097 4.373 4.470 0.001 0.000 0.219 243 S C 2.189 176.724 174.600 -0.109 0.000 1.033 243 S CA 1.253 59.420 58.200 -0.055 0.000 0.974 243 S CB -0.641 62.559 63.200 -0.000 0.000 0.868 243 S HN 0.255 nan 8.310 nan 0.000 0.459 244 V N -0.538 119.249 119.914 -0.212 0.000 3.307 244 V HA 0.575 4.695 4.120 0.001 0.000 0.253 244 V C 1.174 177.035 176.094 -0.388 0.000 1.149 244 V CA 0.661 62.751 62.300 -0.351 0.000 1.112 244 V CB -0.920 30.507 31.823 -0.660 0.000 0.777 244 V HN 0.924 nan 8.190 nan 0.000 0.464 245 G N 1.040 109.661 108.800 -0.298 0.000 2.542 245 G HA2 -0.211 3.749 3.960 0.001 0.000 0.235 245 G HA3 -0.211 3.749 3.960 0.001 0.000 0.235 245 G C -0.310 174.379 174.900 -0.351 0.000 1.286 245 G CA 0.205 45.147 45.100 -0.264 0.000 0.904 245 G HN 0.716 nan 8.290 nan 0.000 0.577 246 K N -0.765 119.443 120.400 -0.320 0.000 2.139 246 K HA 0.682 5.003 4.320 0.001 0.000 0.243 246 K C -0.898 175.473 176.600 -0.382 0.000 0.983 246 K CA -0.461 55.696 56.287 -0.218 0.000 0.890 246 K CB 1.169 33.613 32.500 -0.093 0.000 1.090 246 K HN 0.264 nan 8.250 nan 0.000 0.445 247 F N 0.591 120.442 119.950 -0.166 0.000 2.480 247 F HA 0.172 4.700 4.527 0.001 0.000 0.329 247 F C 1.246 177.014 175.800 -0.054 0.000 1.091 247 F CA -0.399 57.515 58.000 -0.143 0.000 0.972 247 F CB 1.545 40.437 39.000 -0.180 0.000 1.150 247 F HN 0.569 nan 8.300 nan 0.000 0.467 248 D N 1.127 121.616 120.400 0.149 0.000 2.249 248 D HA 0.030 4.670 4.640 0.001 0.000 0.205 248 D C -0.053 176.410 176.300 0.271 0.000 0.962 248 D CA 1.266 55.410 54.000 0.241 0.000 0.860 248 D CB 0.673 41.634 40.800 0.268 0.000 0.955 248 D HN 0.047 nan 8.370 nan 0.000 0.505 249 V N 1.646 121.666 119.914 0.177 0.000 2.686 249 V HA 0.364 4.485 4.120 0.001 0.000 0.306 249 V C -0.446 175.624 176.094 -0.040 0.000 1.065 249 V CA -0.690 61.652 62.300 0.070 0.000 0.894 249 V CB 2.715 34.543 31.823 0.007 0.000 1.004 249 V HN -0.086 nan 8.190 nan 0.000 0.424 250 I N 5.360 125.880 120.570 -0.082 0.000 2.418 250 I HA 0.482 4.652 4.170 0.001 0.000 0.287 250 I C -0.947 175.056 176.117 -0.190 0.000 1.008 250 I CA -0.572 60.616 61.300 -0.187 0.000 1.104 250 I CB 1.894 39.763 38.000 -0.219 0.000 1.264 250 I HN 0.333 nan 8.210 nan 0.000 0.438 251 I N 4.733 125.147 120.570 -0.261 0.000 2.330 251 I HA 0.175 4.346 4.170 0.001 0.000 0.289 251 I C -0.108 175.840 176.117 -0.282 0.000 1.001 251 I CA -0.341 60.754 61.300 -0.341 0.000 1.193 251 I CB 1.159 38.763 38.000 -0.660 0.000 1.345 251 I HN 0.531 nan 8.210 nan 0.000 0.461 252 D N 6.226 126.507 120.400 -0.198 0.000 2.359 252 D HA 0.338 4.978 4.640 0.001 0.000 0.250 252 D C 0.463 176.709 176.300 -0.090 0.000 1.264 252 D CA -0.024 53.899 54.000 -0.127 0.000 0.911 252 D CB 0.902 41.654 40.800 -0.080 0.000 1.056 252 D HN 0.623 nan 8.370 nan 0.000 0.499 253 A N 3.412 126.182 122.820 -0.084 0.000 2.713 253 A HA 0.307 4.627 4.320 0.001 0.000 0.296 253 A C 0.503 178.113 177.584 0.044 0.000 1.255 253 A CA -0.427 51.612 52.037 0.002 0.000 0.955 253 A CB -0.258 18.720 19.000 -0.038 0.000 1.149 253 A HN 0.484 nan 8.150 nan 0.000 0.538 254 T N -3.332 111.240 114.554 0.030 0.000 2.855 254 T HA 0.536 4.886 4.350 0.001 0.000 0.281 254 T C 0.701 175.433 174.700 0.054 0.000 1.007 254 T CA 0.087 62.212 62.100 0.043 0.000 1.009 254 T CB 1.702 70.590 68.868 0.033 0.000 0.983 254 T HN 0.412 nan 8.240 nan 0.000 0.455 255 G N 1.046 109.887 108.800 0.068 0.000 3.452 255 G HA2 0.496 4.457 3.960 0.001 0.000 0.258 255 G HA3 0.496 4.457 3.960 0.001 0.000 0.258 255 G C 0.489 175.431 174.900 0.070 0.000 1.305 255 G CA -0.093 45.057 45.100 0.082 0.000 1.514 255 G HN 1.119 nan 8.290 nan 0.000 0.593 256 A N -0.309 122.544 122.820 0.055 0.000 2.717 256 A HA 0.584 4.904 4.320 0.001 0.000 0.262 256 A C 0.083 177.691 177.584 0.041 0.000 1.483 256 A CA -0.588 51.477 52.037 0.046 0.000 0.889 256 A CB 0.462 19.487 19.000 0.042 0.000 1.604 256 A HN 0.247 nan 8.150 nan 0.000 0.523 257 D N 0.107 120.528 120.400 0.035 0.000 2.312 257 D HA 0.208 4.849 4.640 0.001 0.000 0.252 257 D C 1.539 177.854 176.300 0.026 0.000 1.150 257 D CA 0.296 54.314 54.000 0.030 0.000 0.870 257 D CB 1.450 42.267 40.800 0.028 0.000 1.153 257 D HN 0.368 nan 8.370 nan 0.000 0.457 258 V N 2.280 122.207 119.914 0.023 0.000 2.794 258 V HA -0.272 3.849 4.120 0.001 0.000 0.260 258 V C 1.482 177.581 176.094 0.009 0.000 1.103 258 V CA 1.657 63.967 62.300 0.015 0.000 1.125 258 V CB -0.976 30.856 31.823 0.015 0.000 0.702 258 V HN 0.473 nan 8.190 nan 0.000 0.494 259 N N 0.357 119.066 118.700 0.014 0.000 2.364 259 N HA -0.098 4.643 4.740 0.001 0.000 0.183 259 N C 1.577 177.097 175.510 0.016 0.000 1.022 259 N CA 1.345 54.404 53.050 0.014 0.000 0.883 259 N CB -0.443 38.056 38.487 0.020 0.000 0.965 259 N HN 0.576 nan 8.380 nan 0.000 0.438 260 I N 0.956 121.538 120.570 0.020 0.000 2.315 260 I HA -0.256 3.914 4.170 0.001 0.000 0.251 260 I C 1.442 177.537 176.117 -0.036 0.000 1.125 260 I CA 1.306 62.617 61.300 0.018 0.000 1.392 260 I CB -0.069 37.945 38.000 0.024 0.000 1.065 260 I HN 0.198 nan 8.210 nan 0.000 0.424 261 L N -0.338 120.862 121.223 -0.037 0.000 2.093 261 L HA -0.074 4.267 4.340 0.001 0.000 0.208 261 L C 2.587 179.419 176.870 -0.062 0.000 1.085 261 L CA 1.205 56.008 54.840 -0.061 0.000 0.755 261 L CB -1.571 40.462 42.059 -0.042 0.000 0.904 261 L HN 0.387 nan 8.230 nan 0.000 0.435 262 G N 0.267 109.047 108.800 -0.034 0.000 2.442 262 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 262 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 262 G C 1.322 176.202 174.900 -0.033 0.000 1.141 262 G CA 1.051 46.134 45.100 -0.028 0.000 0.763 262 G HN 0.498 nan 8.290 nan 0.000 0.554 263 N N 0.020 118.707 118.700 -0.022 0.000 2.216 263 N HA -0.068 4.673 4.740 0.001 0.000 0.183 263 N C 2.240 177.655 175.510 -0.158 0.000 1.017 263 N CA 1.376 54.431 53.050 0.007 0.000 0.861 263 N CB -0.011 38.574 38.487 0.163 0.000 0.986 263 N HN 0.378 nan 8.380 nan 0.000 0.428 264 V N -1.762 117.977 119.914 -0.293 0.000 3.307 264 V HA 0.153 4.273 4.120 0.001 0.000 0.253 264 V C 1.857 177.797 176.094 -0.257 0.000 1.149 264 V CA 0.359 62.386 62.300 -0.455 0.000 1.112 264 V CB -0.514 30.956 31.823 -0.589 0.000 0.777 264 V HN 0.142 nan 8.190 nan 0.000 0.464 265 I N 1.260 121.731 120.570 -0.164 0.000 2.145 265 I HA -0.145 4.025 4.170 0.001 0.000 0.244 265 I C -0.219 175.845 176.117 -0.088 0.000 1.075 265 I CA 2.147 63.382 61.300 -0.108 0.000 1.332 265 I CB -1.110 36.846 38.000 -0.074 0.000 1.033 265 I HN 0.383 nan 8.210 nan 0.000 0.410 266 P HA -0.088 nan 4.420 nan 0.000 0.234 266 P C 1.194 178.460 177.300 -0.057 0.000 1.167 266 P CA 0.947 64.011 63.100 -0.059 0.000 0.763 266 P CB 0.057 31.729 31.700 -0.046 0.000 0.835 267 L N -2.029 119.144 121.223 -0.083 0.000 2.592 267 L HA 0.123 4.463 4.340 0.001 0.000 0.227 267 L C 0.742 177.620 176.870 0.013 0.000 1.127 267 L CA 0.098 54.915 54.840 -0.039 0.000 0.884 267 L CB -0.552 41.458 42.059 -0.082 0.000 1.065 267 L HN -0.017 nan 8.230 nan 0.000 0.457 268 L N 0.163 121.373 121.223 -0.021 0.000 2.360 268 L HA 0.496 4.837 4.340 0.001 0.000 0.276 268 L C 0.869 177.747 176.870 0.014 0.000 1.121 268 L CA 0.062 54.906 54.840 0.007 0.000 0.845 268 L CB 0.535 42.584 42.059 -0.017 0.000 1.143 268 L HN 0.074 nan 8.230 nan 0.000 0.452 269 G N 4.465 113.285 108.800 0.033 0.000 2.502 269 G HA2 0.344 4.304 3.960 0.001 0.000 0.305 269 G HA3 0.344 4.304 3.960 0.001 0.000 0.305 269 G C -0.461 174.464 174.900 0.041 0.000 1.190 269 G CA -0.926 44.184 45.100 0.017 0.000 0.933 269 G HN 0.664 nan 8.290 nan 0.000 0.503 270 R N 0.814 121.336 120.500 0.036 0.000 2.500 270 R HA -0.105 4.235 4.340 0.001 0.000 0.281 270 R C 0.160 176.516 176.300 0.092 0.000 0.953 270 R CA 0.711 56.843 56.100 0.054 0.000 1.108 270 R CB 0.019 30.346 30.300 0.046 0.000 0.901 270 R HN 0.683 nan 8.270 nan 0.000 0.410 271 N N -1.102 117.639 118.700 0.068 0.000 2.753 271 N HA -0.151 4.589 4.740 0.001 0.000 0.251 271 N C 0.256 175.787 175.510 0.035 0.000 1.097 271 N CA 1.460 54.541 53.050 0.052 0.000 0.786 271 N CB -1.401 37.149 38.487 0.104 0.000 1.137 271 N HN 0.825 nan 8.380 nan 0.000 0.566 272 G N -0.485 108.352 108.800 0.061 0.000 2.562 272 G HA2 0.549 4.509 3.960 0.001 0.000 0.275 272 G HA3 0.549 4.509 3.960 0.001 0.000 0.275 272 G C -0.184 174.718 174.900 0.004 0.000 1.196 272 G CA -0.250 44.896 45.100 0.077 0.000 0.908 272 G HN 0.089 nan 8.290 nan 0.000 0.524 273 V N 0.777 120.698 119.914 0.013 0.000 2.487 273 V HA 0.350 4.471 4.120 0.001 0.000 0.298 273 V C -0.556 175.535 176.094 -0.006 0.000 1.028 273 V CA -0.676 61.614 62.300 -0.017 0.000 0.860 273 V CB 1.488 33.289 31.823 -0.036 0.000 0.991 273 V HN 0.664 nan 8.190 nan 0.000 0.427 274 L N 4.994 126.205 121.223 -0.020 0.000 2.262 274 L HA 0.820 5.160 4.340 0.001 0.000 0.288 274 L C 0.568 177.425 176.870 -0.021 0.000 1.035 274 L CA 0.280 55.098 54.840 -0.038 0.000 0.820 274 L CB 0.965 42.994 42.059 -0.050 0.000 1.204 274 L HN 0.689 nan 8.230 nan 0.000 0.424 275 G N 6.518 115.304 108.800 -0.024 0.000 2.350 275 G HA2 0.438 4.399 3.960 0.001 0.000 0.306 275 G HA3 0.438 4.399 3.960 0.001 0.000 0.306 275 G C -0.526 174.365 174.900 -0.014 0.000 1.094 275 G CA -0.585 44.520 45.100 0.008 0.000 0.953 275 G HN 0.622 nan 8.290 nan 0.000 0.420 276 L N 3.295 124.525 121.223 0.011 0.000 2.295 276 L HA 0.296 4.637 4.340 0.001 0.000 0.288 276 L C 0.622 177.505 176.870 0.021 0.000 1.079 276 L CA -0.448 54.391 54.840 -0.003 0.000 0.830 276 L CB 0.703 42.758 42.059 -0.008 0.000 1.200 276 L HN 0.680 nan 8.230 nan 0.000 0.438 277 F N 1.560 121.410 119.950 -0.167 0.000 2.537 277 F HA 0.364 4.891 4.527 0.001 0.000 0.277 277 F C 1.724 177.283 175.800 -0.402 0.000 1.013 277 F CA -0.087 57.789 58.000 -0.207 0.000 1.332 277 F CB 0.344 39.305 39.000 -0.065 0.000 1.108 277 F HN 0.412 nan 8.300 nan 0.000 0.679 278 G N 0.896 109.665 108.800 -0.053 0.000 2.484 278 G HA2 0.099 4.059 3.960 0.001 0.000 0.235 278 G HA3 0.099 4.059 3.960 0.001 0.000 0.235 278 G C -1.037 173.693 174.900 -0.283 0.000 1.282 278 G CA -0.367 44.647 45.100 -0.143 0.000 0.857 278 G HN 0.237 nan 8.290 nan 0.000 0.571 279 F N 1.497 121.444 119.950 -0.004 0.000 2.303 279 F HA 0.240 4.767 4.527 0.001 0.000 0.368 279 F C 1.133 176.932 175.800 -0.001 0.000 1.105 279 F CA -0.631 57.355 58.000 -0.025 0.000 1.153 279 F CB 0.986 39.960 39.000 -0.043 0.000 1.362 279 F HN 0.238 nan 8.300 nan 0.000 0.511 280 S N 1.136 116.929 115.700 0.156 0.000 2.549 280 S HA 0.047 4.517 4.470 0.001 0.000 0.286 280 S C 1.153 175.805 174.600 0.086 0.000 1.314 280 S CA -0.002 58.255 58.200 0.096 0.000 1.062 280 S CB 0.824 64.062 63.200 0.064 0.000 0.865 280 S HN 0.779 nan 8.310 nan 0.000 0.498 281 T N -1.242 113.350 114.554 0.064 0.000 2.971 281 T HA 0.228 4.578 4.350 0.001 0.000 0.252 281 T C 0.452 175.171 174.700 0.032 0.000 1.022 281 T CA -0.119 62.009 62.100 0.047 0.000 0.980 281 T CB 0.117 69.014 68.868 0.049 0.000 1.044 281 T HN 0.581 nan 8.240 nan 0.000 0.501 282 S N -0.118 115.601 115.700 0.032 0.000 2.627 282 S HA 0.808 5.278 4.470 0.001 0.000 0.283 282 S C 0.131 174.744 174.600 0.023 0.000 1.127 282 S CA -0.443 57.771 58.200 0.025 0.000 0.863 282 S CB 1.700 64.915 63.200 0.025 0.000 1.121 282 S HN 1.336 nan 8.310 nan 0.000 0.479 283 G N 0.165 108.976 108.800 0.018 0.000 2.710 283 G HA2 0.277 4.238 3.960 0.001 0.000 0.668 283 G HA3 0.277 4.238 3.960 0.001 0.000 0.668 283 G C -0.506 174.403 174.900 0.015 0.000 1.320 283 G CA -0.299 44.811 45.100 0.017 0.000 0.860 283 G HN 1.640 nan 8.290 nan 0.000 0.538 284 S N -1.862 113.846 115.700 0.013 0.000 2.546 284 S HA 0.663 5.133 4.470 0.001 0.000 0.272 284 S C -1.028 173.579 174.600 0.011 0.000 1.140 284 S CA 0.203 58.410 58.200 0.012 0.000 0.920 284 S CB 1.863 65.070 63.200 0.011 0.000 1.083 284 S HN 2.003 nan 8.310 nan 0.000 0.476 285 V N 6.683 126.602 119.914 0.009 0.000 2.407 285 V HA 0.697 4.817 4.120 0.001 0.000 0.291 285 V C -2.274 173.823 176.094 0.005 0.000 1.018 285 V CA -1.853 60.450 62.300 0.006 0.000 0.842 285 V CB 1.594 33.418 31.823 0.001 0.000 0.996 285 V HN 0.861 nan 8.190 nan 0.000 0.426 286 P HA 0.345 nan 4.420 nan 0.000 0.281 286 P C -1.199 176.102 177.300 0.001 0.000 1.252 286 P CA -0.378 62.726 63.100 0.007 0.000 0.778 286 P CB 1.137 32.842 31.700 0.008 0.000 0.895 287 L N 4.259 125.485 121.223 0.005 0.000 2.295 287 L HA 0.209 4.549 4.340 0.001 0.000 0.281 287 L C 0.845 177.719 176.870 0.007 0.000 1.018 287 L CA -0.381 54.459 54.840 -0.001 0.000 0.841 287 L CB 1.253 43.313 42.059 0.001 0.000 1.218 287 L HN 0.592 nan 8.230 nan 0.000 0.424 288 D N 2.722 123.112 120.400 -0.018 0.000 2.398 288 D HA -0.065 4.575 4.640 0.001 0.000 0.247 288 D C 1.023 177.308 176.300 -0.025 0.000 1.227 288 D CA -0.226 53.766 54.000 -0.014 0.000 0.980 288 D CB 0.884 41.641 40.800 -0.071 0.000 1.106 288 D HN 0.537 nan 8.370 nan 0.000 0.493 289 Y N -0.277 120.026 120.300 0.006 0.000 2.274 289 Y HA -0.024 4.526 4.550 0.001 0.000 0.290 289 Y C 2.115 178.024 175.900 0.015 0.000 1.145 289 Y CA 1.026 59.131 58.100 0.008 0.000 1.203 289 Y CB -0.400 38.065 38.460 0.008 0.000 0.984 289 Y HN 0.212 nan 8.280 nan 0.000 0.533 290 K N 0.310 120.224 120.400 -0.811 0.000 2.057 290 K HA -0.099 4.221 4.320 0.001 0.000 0.206 290 K C 2.071 178.563 176.600 -0.180 0.000 1.050 290 K CA 1.871 57.870 56.287 -0.479 0.000 0.935 290 K CB -0.411 31.775 32.500 -0.524 0.000 0.715 290 K HN 0.331 nan 8.250 nan 0.000 0.439 291 T N 1.951 116.410 114.554 -0.159 0.000 2.684 291 T HA -0.132 4.218 4.350 0.001 0.000 0.267 291 T C 1.843 176.523 174.700 -0.033 0.000 1.036 291 T CA 1.191 63.245 62.100 -0.076 0.000 1.148 291 T CB -0.155 68.673 68.868 -0.067 0.000 0.863 291 T HN 0.107 nan 8.240 nan 0.000 0.436 292 L N 0.295 121.507 121.223 -0.018 0.000 2.131 292 L HA 0.000 4.341 4.340 0.001 0.000 0.206 292 L C 2.906 179.782 176.870 0.011 0.000 1.087 292 L CA 1.039 55.882 54.840 0.004 0.000 0.767 292 L CB -0.365 41.708 42.059 0.022 0.000 0.917 292 L HN 0.259 nan 8.230 nan 0.000 0.441 293 Q N -0.208 119.612 119.800 0.035 0.000 2.119 293 Q HA -0.258 4.083 4.340 0.001 0.000 0.201 293 Q C 2.025 178.078 176.000 0.088 0.000 0.972 293 Q CA 1.578 57.410 55.803 0.049 0.000 0.847 293 Q CB 0.194 29.011 28.738 0.132 0.000 0.903 293 Q HN 0.367 nan 8.270 nan 0.000 0.433 294 E N 0.778 121.035 120.200 0.096 0.000 2.077 294 E HA -0.180 4.170 4.350 0.001 0.000 0.193 294 E C 1.629 178.268 176.600 0.065 0.000 0.989 294 E CA 1.205 57.666 56.400 0.102 0.000 0.800 294 E CB -0.313 29.408 29.700 0.035 0.000 0.746 294 E HN 0.382 nan 8.360 nan 0.000 0.452 295 I N -0.179 120.405 120.570 0.023 0.000 2.163 295 I HA -0.287 3.884 4.170 0.001 0.000 0.243 295 I C 2.235 178.351 176.117 -0.002 0.000 1.085 295 I CA 1.081 62.385 61.300 0.006 0.000 1.347 295 I CB -0.210 37.787 38.000 -0.006 0.000 1.044 295 I HN 0.077 nan 8.210 nan 0.000 0.408 296 V N 0.094 119.990 119.914 -0.029 0.000 2.255 296 V HA -0.364 3.756 4.120 0.001 0.000 0.247 296 V C 2.235 178.282 176.094 -0.077 0.000 1.051 296 V CA 2.310 64.561 62.300 -0.083 0.000 1.018 296 V CB -1.117 30.614 31.823 -0.154 0.000 0.641 296 V HN 0.457 nan 8.190 nan 0.000 0.445 297 H N 0.273 119.346 119.070 0.006 0.000 2.518 297 H HA -0.069 4.487 4.556 0.001 0.000 0.289 297 H C 1.813 177.144 175.328 0.005 0.000 1.051 297 H CA 1.539 57.591 56.048 0.006 0.000 1.280 297 H CB 0.086 29.851 29.762 0.006 0.000 1.380 297 H HN 0.647 nan 8.280 nan 0.000 0.566 298 T N -3.228 111.389 114.554 0.104 0.000 3.288 298 T HA 0.090 4.440 4.350 0.001 0.000 0.293 298 T C 0.165 174.888 174.700 0.039 0.000 1.008 298 T CA -0.532 61.609 62.100 0.068 0.000 0.929 298 T CB -0.057 68.845 68.868 0.057 0.000 1.152 298 T HN 0.322 nan 8.240 nan 0.000 0.517 299 N N 1.477 120.192 118.700 0.024 0.000 2.708 299 N HA -0.148 4.592 4.740 0.001 0.000 0.249 299 N C -0.522 174.983 175.510 -0.008 0.000 1.097 299 N CA 0.732 53.784 53.050 0.003 0.000 0.710 299 N CB -0.928 37.562 38.487 0.005 0.000 1.032 299 N HN 0.650 nan 8.380 nan 0.000 0.551 300 K N 0.747 121.146 120.400 -0.003 0.000 2.258 300 K HA 0.313 4.633 4.320 0.001 0.000 0.264 300 K C 0.400 176.988 176.600 -0.021 0.000 1.007 300 K CA 0.340 56.620 56.287 -0.010 0.000 0.941 300 K CB 0.732 33.230 32.500 -0.003 0.000 0.966 300 K HN -0.026 nan 8.250 nan 0.000 0.480 301 T N 2.222 116.760 114.554 -0.028 0.000 2.861 301 T HA 0.482 4.832 4.350 0.001 0.000 0.287 301 T C -0.321 174.368 174.700 -0.018 0.000 1.003 301 T CA -0.680 61.405 62.100 -0.026 0.000 0.977 301 T CB 0.847 69.690 68.868 -0.041 0.000 0.996 301 T HN 0.328 nan 8.240 nan 0.000 0.448 302 I N 3.245 123.809 120.570 -0.009 0.000 2.404 302 I HA 0.612 4.782 4.170 0.001 0.000 0.293 302 I C -0.632 175.491 176.117 0.010 0.000 0.992 302 I CA -0.914 60.384 61.300 -0.004 0.000 1.149 302 I CB 1.753 39.749 38.000 -0.006 0.000 1.315 302 I HN 0.505 nan 8.210 nan 0.000 0.446 303 I N 4.139 124.721 120.570 0.019 0.000 2.569 303 I HA 0.600 4.770 4.170 0.001 0.000 0.290 303 I C -0.051 176.092 176.117 0.043 0.000 1.088 303 I CA -0.396 60.928 61.300 0.039 0.000 1.047 303 I CB 1.860 39.893 38.000 0.054 0.000 1.237 303 I HN 0.643 nan 8.210 nan 0.000 0.421 304 G N 7.787 116.612 108.800 0.042 0.000 2.355 304 G HA2 0.512 4.472 3.960 0.001 0.000 0.276 304 G HA3 0.512 4.472 3.960 0.001 0.000 0.276 304 G C -0.905 174.009 174.900 0.023 0.000 1.198 304 G CA -0.469 44.647 45.100 0.026 0.000 0.876 304 G HN 0.540 nan 8.290 nan 0.000 0.478 305 L N 2.752 123.986 121.223 0.019 0.000 2.305 305 L HA 0.628 4.968 4.340 0.001 0.000 0.284 305 L C -0.455 176.350 176.870 -0.107 0.000 1.013 305 L CA -0.909 53.969 54.840 0.064 0.000 0.819 305 L CB 1.884 44.126 42.059 0.304 0.000 1.227 305 L HN 0.288 nan 8.230 nan 0.000 0.417 306 V N 4.895 124.726 119.914 -0.139 0.000 2.752 306 V HA 0.425 4.545 4.120 0.001 0.000 0.302 306 V C -0.730 175.247 176.094 -0.197 0.000 1.133 306 V CA -0.370 61.798 62.300 -0.219 0.000 0.919 306 V CB 1.921 33.653 31.823 -0.152 0.000 1.026 306 V HN 0.984 nan 8.190 nan 0.000 0.429 307 N N 3.591 122.213 118.700 -0.130 0.000 4.145 307 N HA -0.112 4.629 4.740 0.001 0.000 0.312 307 N C -0.365 175.121 175.510 -0.041 0.000 2.209 307 N CA 0.729 53.727 53.050 -0.087 0.000 2.838 307 N CB -0.172 38.215 38.487 -0.167 0.000 0.342 307 N HN 1.156 nan 8.380 nan 0.000 0.637 308 G N 2.148 110.980 108.800 0.054 0.000 2.400 308 G HA2 0.561 4.522 3.960 0.001 0.000 0.333 308 G HA3 0.561 4.522 3.960 0.001 0.000 0.333 308 G C -0.423 174.760 174.900 0.472 0.000 1.143 308 G CA -0.224 44.982 45.100 0.176 0.000 0.914 308 G HN 0.560 nan 8.290 nan 0.000 0.480 309 Q N 0.053 120.265 119.800 0.687 0.000 2.633 309 Q HA 0.313 4.653 4.340 0.001 0.000 0.208 309 Q C 1.499 177.726 176.000 0.378 0.000 1.010 309 Q CA -0.921 55.146 55.803 0.441 0.000 0.982 309 Q CB 1.122 30.024 28.738 0.274 0.000 1.334 309 Q HN 0.655 nan 8.270 nan 0.000 0.508 310 K N 0.751 121.198 120.400 0.078 0.000 2.032 310 K HA -0.125 4.195 4.320 0.001 0.000 0.209 310 K C -0.885 175.733 176.600 0.029 0.000 1.048 310 K CA 1.604 57.875 56.287 -0.026 0.000 0.927 310 K CB -0.842 31.604 32.500 -0.090 0.000 0.712 310 K HN 0.272 nan 8.250 nan 0.000 0.441 311 P HA -0.162 nan 4.420 nan 0.000 0.216 311 P C 0.466 177.675 177.300 -0.152 0.000 1.150 311 P CA 1.619 64.606 63.100 -0.189 0.000 0.837 311 P CB -0.158 31.351 31.700 -0.318 0.000 0.786 312 H N -2.010 117.166 119.070 0.177 0.000 2.428 312 H HA 0.001 4.558 4.556 0.001 0.000 0.296 312 H C 1.801 177.213 175.328 0.140 0.000 1.062 312 H CA 0.721 56.851 56.048 0.137 0.000 1.350 312 H CB -0.848 28.984 29.762 0.117 0.000 1.403 312 H HN 0.059 nan 8.280 nan 0.000 0.533 313 F N 1.449 121.450 119.950 0.085 0.000 2.134 313 F HA -0.172 4.355 4.527 0.000 0.000 0.299 313 F C 2.416 178.214 175.800 -0.003 0.000 1.097 313 F CA 1.279 59.307 58.000 0.046 0.000 1.264 313 F CB -0.458 38.574 39.000 0.053 0.000 1.001 313 F HN 0.167 nan 8.300 nan 0.000 0.479 314 Q N -0.277 119.628 119.800 0.176 0.000 2.124 314 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 314 Q C 2.182 178.160 176.000 -0.036 0.000 0.977 314 Q CA 1.564 57.397 55.803 0.049 0.000 0.850 314 Q CB -0.355 28.394 28.738 0.018 0.000 0.901 314 Q HN 0.523 nan 8.270 nan 0.000 0.429 315 Q N 0.252 120.031 119.800 -0.034 0.000 2.061 315 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 315 Q C 2.150 178.019 176.000 -0.220 0.000 0.984 315 Q CA 1.494 57.215 55.803 -0.136 0.000 0.846 315 Q CB -0.279 28.457 28.738 -0.003 0.000 0.902 315 Q HN 0.403 nan 8.270 nan 0.000 0.421 316 A N 0.333 123.096 122.820 -0.095 0.000 1.873 316 A HA -0.217 4.103 4.320 0.001 0.000 0.218 316 A C 2.351 179.805 177.584 -0.217 0.000 1.193 316 A CA 1.789 53.737 52.037 -0.149 0.000 0.629 316 A CB -1.095 17.826 19.000 -0.132 0.000 0.826 316 A HN 0.241 nan 8.150 nan 0.000 0.447 317 V N -0.362 119.471 119.914 -0.135 0.000 2.278 317 V HA -0.309 3.811 4.120 0.001 0.000 0.251 317 V C 2.569 178.550 176.094 -0.190 0.000 1.062 317 V CA 2.312 64.539 62.300 -0.121 0.000 1.038 317 V CB -0.900 30.896 31.823 -0.046 0.000 0.646 317 V HN 0.405 nan 8.190 nan 0.000 0.447 318 V N -0.719 119.046 119.914 -0.249 0.000 2.358 318 V HA -0.257 3.864 4.120 0.001 0.000 0.246 318 V C 2.168 178.060 176.094 -0.337 0.000 1.047 318 V CA 2.252 64.385 62.300 -0.278 0.000 1.035 318 V CB -0.878 30.751 31.823 -0.322 0.000 0.658 318 V HN 0.666 nan 8.190 nan 0.000 0.452 319 H N -0.526 118.314 119.070 -0.383 0.000 2.333 319 H HA -0.041 4.515 4.556 0.000 0.000 0.302 319 H C 2.313 176.935 175.328 -1.178 0.000 1.075 319 H CA 1.357 56.962 56.048 -0.738 0.000 1.348 319 H CB -0.082 29.193 29.762 -0.812 0.000 1.393 319 H HN 0.246 nan 8.280 nan 0.000 0.509 320 L N 0.382 121.130 121.223 -0.791 0.000 2.043 320 L HA -0.265 4.075 4.340 0.001 0.000 0.212 320 L C 2.806 179.541 176.870 -0.226 0.000 1.075 320 L CA 0.973 55.512 54.840 -0.501 0.000 0.752 320 L CB -0.466 41.450 42.059 -0.239 0.000 0.891 320 L HN 0.374 nan 8.230 nan 0.000 0.432 321 A N -0.070 122.631 122.820 -0.199 0.000 1.902 321 A HA -0.230 4.090 4.320 0.001 0.000 0.217 321 A C 2.531 180.084 177.584 -0.051 0.000 1.181 321 A CA 1.986 53.969 52.037 -0.091 0.000 0.623 321 A CB -0.764 18.187 19.000 -0.082 0.000 0.818 321 A HN 0.532 nan 8.150 nan 0.000 0.443 322 S N -1.504 114.145 115.700 -0.085 0.000 2.399 322 S HA -0.184 4.286 4.470 0.001 0.000 0.231 322 S C 1.679 176.342 174.600 0.105 0.000 1.022 322 S CA 1.280 59.478 58.200 -0.003 0.000 0.983 322 S CB -0.631 62.588 63.200 0.032 0.000 0.803 322 S HN 0.664 nan 8.310 nan 0.000 0.480 323 W N 2.162 123.449 121.300 -0.023 0.000 2.519 323 W HA 0.313 4.973 4.660 0.000 0.000 0.266 323 W C 2.201 178.717 176.519 -0.005 0.000 1.253 323 W CA -0.231 57.104 57.345 -0.016 0.000 1.274 323 W CB -0.672 28.857 29.460 0.116 0.000 1.114 323 W HN 0.418 nan 8.180 nan 0.000 0.596 324 K N -0.449 120.069 120.400 0.197 0.000 2.148 324 K HA -0.093 4.227 4.320 0.001 0.000 0.204 324 K C 1.877 178.516 176.600 0.065 0.000 1.050 324 K CA 1.815 58.170 56.287 0.113 0.000 0.942 324 K CB -0.347 32.195 32.500 0.069 0.000 0.724 324 K HN -0.011 nan 8.250 nan 0.000 0.446 325 T N 1.607 116.183 114.554 0.037 0.000 2.770 325 T HA -0.014 4.336 4.350 0.001 0.000 0.258 325 T C 1.903 176.578 174.700 -0.042 0.000 1.039 325 T CA 0.918 63.018 62.100 -0.001 0.000 1.143 325 T CB -0.064 68.798 68.868 -0.010 0.000 0.866 325 T HN 0.070 nan 8.240 nan 0.000 0.428 326 L N -0.917 120.229 121.223 -0.129 0.000 2.127 326 L HA 0.091 4.432 4.340 0.001 0.000 0.203 326 L C 0.402 177.092 176.870 -0.300 0.000 1.080 326 L CA 0.901 55.525 54.840 -0.360 0.000 0.768 326 L CB -0.055 41.533 42.059 -0.786 0.000 0.924 326 L HN 0.269 nan 8.230 nan 0.000 0.444 327 Y N -0.879 119.454 120.300 0.054 0.000 2.495 327 Y HA 0.282 4.833 4.550 0.001 0.000 0.362 327 Y C -1.720 174.189 175.900 0.015 0.000 0.956 327 Y CA -3.312 54.781 58.100 -0.012 0.000 1.127 327 Y CB -0.618 37.768 38.460 -0.123 0.000 1.173 327 Y HN -0.041 nan 8.280 nan 0.000 0.639 328 P HA -0.187 nan 4.420 nan 0.000 0.216 328 P C 0.899 178.243 177.300 0.073 0.000 1.150 328 P CA 1.745 64.899 63.100 0.091 0.000 0.837 328 P CB 0.616 32.351 31.700 0.058 0.000 0.786 329 K N -0.020 120.416 120.400 0.060 0.000 2.031 329 K HA 0.018 4.338 4.320 0.001 0.000 0.205 329 K C 2.453 179.065 176.600 0.019 0.000 1.049 329 K CA 1.305 57.610 56.287 0.031 0.000 0.939 329 K CB -0.666 31.843 32.500 0.015 0.000 0.717 329 K HN -0.002 nan 8.250 nan 0.000 0.438 330 A N 1.837 124.664 122.820 0.011 0.000 1.902 330 A HA -0.126 4.194 4.320 0.001 0.000 0.217 330 A C 2.429 180.019 177.584 0.009 0.000 1.181 330 A CA 1.869 53.887 52.037 -0.031 0.000 0.623 330 A CB -0.777 18.151 19.000 -0.119 0.000 0.818 330 A HN 0.329 nan 8.150 nan 0.000 0.443 331 A N -0.350 122.512 122.820 0.070 0.000 1.940 331 A HA -0.182 4.138 4.320 0.001 0.000 0.219 331 A C 2.065 179.693 177.584 0.073 0.000 1.176 331 A CA 1.946 54.053 52.037 0.117 0.000 0.631 331 A CB -0.420 18.691 19.000 0.185 0.000 0.814 331 A HN 0.532 nan 8.150 nan 0.000 0.446 332 K N -1.201 119.229 120.400 0.050 0.000 2.362 332 K HA 0.071 4.391 4.320 0.001 0.000 0.200 332 K C 1.499 178.109 176.600 0.017 0.000 1.046 332 K CA 1.169 57.474 56.287 0.031 0.000 0.952 332 K CB -0.128 32.387 32.500 0.025 0.000 0.753 332 K HN 0.539 nan 8.250 nan 0.000 0.466 333 M N 0.073 119.679 119.600 0.011 0.000 2.371 333 M HA 0.082 4.562 4.480 0.001 0.000 0.246 333 M C 1.198 177.498 176.300 -0.001 0.000 1.103 333 M CA 0.218 55.517 55.300 -0.002 0.000 1.010 333 M CB 0.383 32.974 32.600 -0.016 0.000 1.457 333 M HN 0.064 nan 8.290 nan 0.000 0.486 334 L N 0.403 121.635 121.223 0.014 0.000 2.046 334 L HA -0.068 4.273 4.340 0.001 0.000 0.208 334 L C 0.839 177.717 176.870 0.014 0.000 1.077 334 L CA 0.594 55.447 54.840 0.021 0.000 0.747 334 L CB -0.232 41.861 42.059 0.057 0.000 0.896 334 L HN 0.224 nan 8.230 nan 0.000 0.432 335 I N 0.533 121.108 120.570 0.009 0.000 2.363 335 I HA 0.005 4.175 4.170 0.001 0.000 0.292 335 I C 1.477 177.596 176.117 0.003 0.000 1.075 335 I CA 0.355 61.655 61.300 0.001 0.000 1.333 335 I CB 0.496 38.486 38.000 -0.017 0.000 1.415 335 I HN 0.076 nan 8.210 nan 0.000 0.502 336 T N 6.186 120.744 114.554 0.005 0.000 2.668 336 T HA -0.064 4.287 4.350 0.001 0.000 0.262 336 T C 0.797 175.503 174.700 0.010 0.000 1.045 336 T CA 1.197 63.300 62.100 0.005 0.000 1.152 336 T CB 0.096 68.966 68.868 0.004 0.000 0.864 336 T HN 0.698 nan 8.240 nan 0.000 0.419 337 K N -0.112 120.297 120.400 0.015 0.000 2.579 337 K HA 0.496 4.817 4.320 0.001 0.000 0.284 337 K C -1.882 174.736 176.600 0.030 0.000 0.990 337 K CA -0.877 55.422 56.287 0.020 0.000 0.880 337 K CB 1.560 34.071 32.500 0.019 0.000 1.488 337 K HN -0.185 nan 8.250 nan 0.000 0.425 338 T N 1.279 115.857 114.554 0.040 0.000 2.797 338 T HA 0.454 4.804 4.350 0.001 0.000 0.279 338 T C -0.834 173.894 174.700 0.048 0.000 0.991 338 T CA -0.646 61.493 62.100 0.065 0.000 0.979 338 T CB 1.372 70.301 68.868 0.101 0.000 0.943 338 T HN 0.361 nan 8.240 nan 0.000 0.444 339 V N 2.490 122.426 119.914 0.037 0.000 2.495 339 V HA 0.502 4.622 4.120 0.001 0.000 0.298 339 V C 0.459 176.534 176.094 -0.033 0.000 1.031 339 V CA -0.930 61.369 62.300 -0.000 0.000 0.871 339 V CB 1.950 33.766 31.823 -0.011 0.000 0.988 339 V HN 0.939 nan 8.190 nan 0.000 0.432 340 S N 2.717 118.387 115.700 -0.051 0.000 2.562 340 S HA 0.156 4.626 4.470 0.001 0.000 0.281 340 S C 1.063 175.550 174.600 -0.188 0.000 1.333 340 S CA -0.355 57.787 58.200 -0.097 0.000 1.052 340 S CB 0.375 63.535 63.200 -0.068 0.000 0.884 340 S HN 0.664 nan 8.310 nan 0.000 0.506 341 I N 4.481 124.852 120.570 -0.331 0.000 2.700 341 I HA -0.066 4.104 4.170 0.001 0.000 0.261 341 I C 1.391 177.312 176.117 -0.326 0.000 1.219 341 I CA 1.428 62.410 61.300 -0.530 0.000 1.463 341 I CB -0.288 37.058 38.000 -1.089 0.000 1.092 341 I HN 0.624 nan 8.210 nan 0.000 0.452 342 N N 0.230 118.808 118.700 -0.203 0.000 2.373 342 N HA 0.010 4.751 4.740 0.001 0.000 0.181 342 N C -0.192 175.262 175.510 -0.092 0.000 1.082 342 N CA 0.354 53.329 53.050 -0.125 0.000 0.885 342 N CB 0.004 38.443 38.487 -0.080 0.000 0.977 342 N HN 0.318 nan 8.380 nan 0.000 0.462 343 D N 1.131 121.475 120.400 -0.094 0.000 2.524 343 D HA 0.014 4.654 4.640 0.001 0.000 0.222 343 D C 1.111 177.369 176.300 -0.069 0.000 1.142 343 D CA -0.032 53.929 54.000 -0.065 0.000 0.973 343 D CB 0.744 41.514 40.800 -0.049 0.000 1.025 343 D HN 0.294 nan 8.370 nan 0.000 0.519 344 E N 2.008 122.168 120.200 -0.066 0.000 2.160 344 E HA -0.234 4.117 4.350 0.001 0.000 0.195 344 E C 1.571 178.143 176.600 -0.047 0.000 0.991 344 E CA 0.972 57.333 56.400 -0.064 0.000 0.810 344 E CB 0.350 30.016 29.700 -0.057 0.000 0.742 344 E HN 0.191 nan 8.360 nan 0.000 0.466 345 K N 0.332 120.710 120.400 -0.036 0.000 2.116 345 K HA -0.174 4.146 4.320 0.001 0.000 0.203 345 K C 2.104 178.690 176.600 -0.022 0.000 1.052 345 K CA 1.404 57.676 56.287 -0.026 0.000 0.952 345 K CB 0.053 32.541 32.500 -0.020 0.000 0.729 345 K HN 0.063 nan 8.250 nan 0.000 0.446 346 E N 0.533 120.718 120.200 -0.025 0.000 2.112 346 E HA -0.154 4.197 4.350 0.001 0.000 0.190 346 E C 1.956 178.542 176.600 -0.024 0.000 0.979 346 E CA 0.571 56.959 56.400 -0.020 0.000 0.814 346 E CB -0.176 29.513 29.700 -0.019 0.000 0.762 346 E HN 0.206 nan 8.360 nan 0.000 0.460 347 L N 0.702 121.901 121.223 -0.040 0.000 1.994 347 L HA -0.087 4.254 4.340 0.001 0.000 0.208 347 L C 2.232 179.084 176.870 -0.030 0.000 1.071 347 L CA 1.741 56.553 54.840 -0.047 0.000 0.745 347 L CB -0.626 41.383 42.059 -0.083 0.000 0.892 347 L HN 0.315 nan 8.230 nan 0.000 0.431 348 L N -0.637 120.567 121.223 -0.030 0.000 2.079 348 L HA -0.262 4.078 4.340 0.001 0.000 0.210 348 L C 2.624 179.489 176.870 -0.008 0.000 1.081 348 L CA 1.499 56.328 54.840 -0.019 0.000 0.752 348 L CB -0.622 41.425 42.059 -0.020 0.000 0.896 348 L HN 0.302 nan 8.230 nan 0.000 0.433 349 K N 0.543 120.938 120.400 -0.008 0.000 1.985 349 K HA -0.167 4.154 4.320 0.001 0.000 0.210 349 K C 1.928 178.532 176.600 0.006 0.000 1.047 349 K CA 2.168 58.455 56.287 0.000 0.000 0.932 349 K CB -0.732 31.768 32.500 -0.000 0.000 0.716 349 K HN 0.258 nan 8.250 nan 0.000 0.439 350 V N -0.585 119.332 119.914 0.005 0.000 2.490 350 V HA -0.156 3.964 4.120 0.001 0.000 0.250 350 V C 2.137 178.241 176.094 0.017 0.000 1.061 350 V CA 1.739 64.046 62.300 0.012 0.000 1.064 350 V CB -0.684 31.146 31.823 0.012 0.000 0.670 350 V HN 0.246 nan 8.190 nan 0.000 0.461 351 L N -0.413 120.818 121.223 0.012 0.000 2.141 351 L HA -0.049 4.291 4.340 0.001 0.000 0.209 351 L C 3.010 179.894 176.870 0.023 0.000 1.094 351 L CA 1.845 56.696 54.840 0.018 0.000 0.763 351 L CB -0.346 41.719 42.059 0.011 0.000 0.908 351 L HN 0.268 nan 8.230 nan 0.000 0.437 352 R N -1.082 119.429 120.500 0.018 0.000 2.223 352 R HA 0.140 4.481 4.340 0.001 0.000 0.198 352 R C 0.309 176.624 176.300 0.025 0.000 0.984 352 R CA 0.296 56.408 56.100 0.020 0.000 1.018 352 R CB 0.430 30.738 30.300 0.014 0.000 0.945 352 R HN 0.187 nan 8.270 nan 0.000 0.479 353 E N 0.978 121.193 120.200 0.025 0.000 2.335 353 E HA 0.101 4.451 4.350 0.001 0.000 0.280 353 E C -1.464 175.155 176.600 0.032 0.000 0.918 353 E CA -0.681 55.737 56.400 0.030 0.000 0.765 353 E CB 1.559 31.275 29.700 0.027 0.000 1.218 353 E HN -0.017 nan 8.360 nan 0.000 0.425 354 K N 3.089 123.512 120.400 0.037 0.000 2.322 354 K HA 0.221 4.542 4.320 0.001 0.000 0.283 354 K C -0.554 176.071 176.600 0.041 0.000 1.042 354 K CA -0.208 56.101 56.287 0.037 0.000 0.958 354 K CB 0.927 33.451 32.500 0.039 0.000 0.984 354 K HN 0.335 nan 8.250 nan 0.000 0.473 355 E N 1.758 121.980 120.200 0.037 0.000 2.349 355 E HA 0.009 4.359 4.350 0.001 0.000 0.262 355 E C -0.556 176.080 176.600 0.060 0.000 1.088 355 E CA -0.748 55.683 56.400 0.053 0.000 0.899 355 E CB 0.448 30.173 29.700 0.043 0.000 1.044 355 E HN 0.580 nan 8.360 nan 0.000 0.420 356 H N 0.581 119.659 119.070 0.014 0.000 3.034 356 H HA 0.116 4.673 4.556 0.001 0.000 0.324 356 H C 1.058 176.393 175.328 0.012 0.000 1.015 356 H CA 1.512 57.568 56.048 0.013 0.000 1.429 356 H CB 0.182 29.949 29.762 0.008 0.000 1.429 356 H HN 0.704 nan 8.280 nan 0.000 0.585 357 G N 3.797 112.188 108.800 -0.681 0.000 2.249 357 G HA2 -0.325 3.635 3.960 0.001 0.000 0.273 357 G HA3 -0.325 3.635 3.960 0.001 0.000 0.273 357 G C 0.246 175.039 174.900 -0.177 0.000 1.036 357 G CA 0.486 45.305 45.100 -0.467 0.000 0.824 357 G HN 0.892 nan 8.290 nan 0.000 0.504 358 E N -0.217 119.916 120.200 -0.111 0.000 2.316 358 E HA 0.375 4.725 4.350 0.001 0.000 0.275 358 E C 1.097 177.680 176.600 -0.030 0.000 1.029 358 E CA -0.902 55.472 56.400 -0.043 0.000 0.871 358 E CB 0.245 29.936 29.700 -0.014 0.000 1.022 358 E HN 0.092 nan 8.360 nan 0.000 0.418 359 I N 3.004 123.564 120.570 -0.016 0.000 2.594 359 I HA 0.100 4.270 4.170 0.001 0.000 0.237 359 I C 0.571 176.696 176.117 0.013 0.000 1.071 359 I CA 0.805 62.103 61.300 -0.003 0.000 1.427 359 I CB -0.846 37.150 38.000 -0.007 0.000 1.218 359 I HN 0.410 nan 8.210 nan 0.000 0.444 360 K N 1.138 121.546 120.400 0.015 0.000 2.565 360 K HA 0.446 4.766 4.320 0.001 0.000 0.249 360 K C -1.320 175.293 176.600 0.022 0.000 0.958 360 K CA -0.247 56.053 56.287 0.023 0.000 0.806 360 K CB 1.127 33.642 32.500 0.024 0.000 1.194 360 K HN -0.090 nan 8.250 nan 0.000 0.434 361 I N 3.831 124.418 120.570 0.028 0.000 2.365 361 I HA 0.415 4.585 4.170 0.001 0.000 0.291 361 I C 0.318 176.464 176.117 0.048 0.000 1.004 361 I CA -0.489 60.831 61.300 0.033 0.000 1.311 361 I CB 1.229 39.247 38.000 0.030 0.000 1.401 361 I HN 0.588 nan 8.210 nan 0.000 0.491 362 R N 5.582 126.116 120.500 0.058 0.000 2.532 362 R HA 0.672 5.013 4.340 0.001 0.000 0.295 362 R C -0.797 175.577 176.300 0.122 0.000 0.968 362 R CA -0.676 55.484 56.100 0.099 0.000 0.916 362 R CB 1.605 31.954 30.300 0.082 0.000 1.124 362 R HN 0.509 nan 8.270 nan 0.000 0.463 363 I N 4.960 125.634 120.570 0.174 0.000 2.321 363 I HA 0.224 4.394 4.170 0.001 0.000 0.291 363 I C -0.661 175.598 176.117 0.237 0.000 0.998 363 I CA -0.836 60.543 61.300 0.131 0.000 1.227 363 I CB 1.485 39.540 38.000 0.093 0.000 1.368 363 I HN 0.357 nan 8.210 nan 0.000 0.466 364 L N 7.317 128.613 121.223 0.122 0.000 2.282 364 L HA 0.451 4.791 4.340 0.001 0.000 0.288 364 L C -1.503 175.343 176.870 -0.040 0.000 1.033 364 L CA -0.001 54.912 54.840 0.122 0.000 0.807 364 L CB 0.697 42.842 42.059 0.142 0.000 1.209 364 L HN 0.413 nan 8.230 nan 0.000 0.423 365 W N 5.883 127.152 121.300 -0.051 0.000 2.283 365 W HA 0.482 5.142 4.660 0.001 0.000 0.317 365 W C 0.031 176.523 176.519 -0.045 0.000 1.042 365 W CA -0.382 56.946 57.345 -0.028 0.000 1.348 365 W CB 0.693 30.146 29.460 -0.012 0.000 1.216 365 W HN 0.581 nan 8.180 nan 0.000 0.404 366 E N 0.000 120.278 120.200 0.130 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.447 56.400 0.079 0.000 0.976 366 E CB 0.000 29.724 29.700 0.039 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440