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 2bx7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGKPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.367 55.300 0.113 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 L N 1.402 122.693 121.223 0.114 0.000 2.640 2 L HA 0.227 4.579 4.340 0.021 0.000 0.230 2 L C 0.070 176.980 176.870 0.067 0.000 1.123 2 L CA -0.225 54.678 54.840 0.105 0.000 0.900 2 L CB -0.780 41.369 42.059 0.150 0.000 1.146 2 L HN 0.417 nan 8.230 nan 0.000 0.484 3 N N 0.431 119.172 118.700 0.067 0.000 2.217 3 N HA -0.051 4.702 4.740 0.021 0.000 0.268 3 N C -0.384 175.151 175.510 0.042 0.000 1.290 3 N CA 0.505 53.591 53.050 0.060 0.000 0.831 3 N CB 0.176 38.691 38.487 0.047 0.000 1.057 3 N HN -0.084 nan 8.380 nan 0.000 0.481 4 T N 1.481 116.082 114.554 0.079 0.000 2.912 4 T HA 0.399 4.761 4.350 0.021 0.000 0.299 4 T C -0.745 174.058 174.700 0.172 0.000 1.052 4 T CA -0.675 61.472 62.100 0.078 0.000 0.996 4 T CB 1.651 70.547 68.868 0.045 0.000 1.070 4 T HN 0.520 nan 8.240 nan 0.000 0.465 5 T N 3.200 117.836 114.554 0.137 0.000 2.770 5 T HA 0.681 5.044 4.350 0.021 0.000 0.283 5 T C -1.368 173.496 174.700 0.274 0.000 0.988 5 T CA -0.423 61.782 62.100 0.175 0.000 0.957 5 T CB 0.231 69.135 68.868 0.060 0.000 0.930 5 T HN 0.465 nan 8.240 nan 0.000 0.443 6 F N 2.345 122.424 119.950 0.215 0.000 2.588 6 F HA 0.531 5.066 4.527 0.014 0.000 0.314 6 F C 0.172 176.108 175.800 0.228 0.000 1.134 6 F CA -0.429 57.680 58.000 0.182 0.000 0.961 6 F CB 1.176 40.247 39.000 0.117 0.000 1.239 6 F HN 0.786 nan 8.300 nan 0.000 0.448 7 A N 4.386 126.926 122.820 -0.468 0.000 2.783 7 A HA -0.281 4.051 4.320 0.021 0.000 0.292 7 A C 0.837 178.367 177.584 -0.090 0.000 1.495 7 A CA 1.262 53.113 52.037 -0.311 0.000 0.787 7 A CB -2.325 16.516 19.000 -0.265 0.000 1.017 7 A HN 1.408 nan 8.150 nan 0.000 0.516 8 N N -4.035 114.631 118.700 -0.057 0.000 2.753 8 N HA -0.225 4.527 4.740 0.021 0.000 0.251 8 N C 0.175 175.662 175.510 -0.039 0.000 1.097 8 N CA 1.787 54.813 53.050 -0.040 0.000 0.786 8 N CB -1.722 36.730 38.487 -0.058 0.000 1.137 8 N HN 2.085 nan 8.380 nan 0.000 0.566 9 A N 0.185 123.004 122.820 -0.001 0.000 2.330 9 A HA 0.661 4.993 4.320 0.021 0.000 0.329 9 A C 0.088 177.562 177.584 -0.184 0.000 1.135 9 A CA -0.573 51.384 52.037 -0.134 0.000 0.817 9 A CB 1.633 20.500 19.000 -0.222 0.000 1.269 9 A HN 0.090 nan 8.150 nan 0.000 0.469 10 K N 0.663 120.854 120.400 -0.349 0.000 2.185 10 K HA 0.571 4.903 4.320 0.021 0.000 0.269 10 K C -1.718 174.560 176.600 -0.536 0.000 0.987 10 K CA 0.115 56.251 56.287 -0.252 0.000 0.865 10 K CB 1.135 33.552 32.500 -0.140 0.000 1.090 10 K HN 0.536 nan 8.250 nan 0.000 0.450 11 F N -0.162 119.815 119.950 0.045 0.000 2.546 11 F HA 0.307 4.856 4.527 0.036 0.000 0.320 11 F C 1.092 176.907 175.800 0.026 0.000 1.076 11 F CA -0.839 57.185 58.000 0.040 0.000 0.928 11 F CB 1.633 40.655 39.000 0.037 0.000 1.189 11 F HN 0.594 nan 8.300 nan 0.000 0.465 12 A N 1.982 124.918 122.820 0.193 0.000 2.067 12 A HA 0.015 4.347 4.320 0.021 0.000 0.219 12 A C 0.212 177.875 177.584 0.132 0.000 1.158 12 A CA 1.747 53.861 52.037 0.129 0.000 0.661 12 A CB -0.960 18.104 19.000 0.107 0.000 0.801 12 A HN 0.887 nan 8.150 nan 0.000 0.452 13 N N -3.953 114.834 118.700 0.146 0.000 3.043 13 N HA 0.283 5.036 4.740 0.021 0.000 0.243 13 N C -2.882 172.615 175.510 -0.021 0.000 1.347 13 N CA -0.978 52.131 53.050 0.099 0.000 0.896 13 N CB 0.816 39.424 38.487 0.201 0.000 1.501 13 N HN -0.199 nan 8.380 nan 0.000 0.504 14 P HA 0.112 nan 4.420 nan 0.000 0.236 14 P C -0.513 176.502 177.300 -0.476 0.000 1.177 14 P CA 0.435 63.286 63.100 -0.415 0.000 0.773 14 P CB -0.011 31.389 31.700 -0.499 0.000 0.878 15 F N 1.126 121.041 119.950 -0.059 0.000 2.484 15 F HA 0.255 4.790 4.527 0.012 0.000 0.360 15 F C 1.336 177.077 175.800 -0.098 0.000 1.101 15 F CA 0.472 58.480 58.000 0.013 0.000 1.251 15 F CB 0.037 39.190 39.000 0.254 0.000 1.132 15 F HN -0.207 nan 8.300 nan 0.000 0.570 16 M N 2.528 122.225 119.600 0.161 0.000 2.631 16 M HA 0.310 4.802 4.480 0.021 0.000 0.288 16 M C -0.640 175.829 176.300 0.282 0.000 1.260 16 M CA -1.267 54.033 55.300 0.001 0.000 0.842 16 M CB 2.039 34.477 32.600 -0.269 0.000 1.743 16 M HN 0.554 nan 8.290 nan 0.000 0.461 17 N N 1.131 119.977 118.700 0.243 0.000 2.453 17 N HA 0.371 5.123 4.740 0.021 0.000 0.253 17 N C -0.913 174.649 175.510 0.088 0.000 1.252 17 N CA -0.233 52.966 53.050 0.248 0.000 0.917 17 N CB 0.757 39.376 38.487 0.220 0.000 1.117 17 N HN 0.722 nan 8.380 nan 0.000 0.442 18 A N 0.925 123.794 122.820 0.081 0.000 2.340 18 A HA 0.289 4.621 4.320 0.021 0.000 0.268 18 A C 0.515 178.128 177.584 0.049 0.000 1.100 18 A CA -0.624 51.436 52.037 0.039 0.000 0.803 18 A CB 0.157 19.185 19.000 0.046 0.000 1.043 18 A HN 0.786 nan 8.150 nan 0.000 0.488 19 S N 0.531 116.250 115.700 0.031 0.000 2.558 19 S HA 0.408 4.890 4.470 0.021 0.000 0.288 19 S C 1.484 176.102 174.600 0.030 0.000 1.318 19 S CA 1.272 59.486 58.200 0.023 0.000 1.056 19 S CB 0.032 63.242 63.200 0.015 0.000 0.853 19 S HN 2.414 nan 8.310 nan 0.000 0.505 20 G N 2.555 111.365 108.800 0.016 0.000 2.258 20 G HA2 -0.210 3.762 3.960 0.021 0.000 0.233 20 G HA3 -0.210 3.762 3.960 0.021 0.000 0.233 20 G C -0.070 174.860 174.900 0.051 0.000 1.006 20 G CA 0.050 45.165 45.100 0.026 0.000 0.620 20 G HN 1.116 nan 8.290 nan 0.000 0.511 21 V N 0.149 120.109 119.914 0.076 0.000 2.417 21 V HA 0.647 4.779 4.120 0.021 0.000 0.291 21 V C 0.795 176.971 176.094 0.138 0.000 1.024 21 V CA 0.337 62.700 62.300 0.105 0.000 0.861 21 V CB 1.200 33.106 31.823 0.139 0.000 0.985 21 V HN 0.646 nan 8.190 nan 0.000 0.436 22 H N 2.751 121.799 119.070 -0.035 0.000 2.713 22 H HA -0.225 4.344 4.556 0.023 0.000 0.311 22 H C 0.686 176.006 175.328 -0.013 0.000 1.175 22 H CA 0.949 56.972 56.048 -0.042 0.000 1.143 22 H CB -0.627 29.119 29.762 -0.026 0.000 1.434 22 H HN 1.003 nan 8.280 nan 0.000 0.418 23 C N -2.313 117.023 119.300 0.061 0.000 3.680 23 C HA 0.352 4.824 4.460 0.021 0.000 0.301 23 C C 1.685 176.713 174.990 0.063 0.000 2.566 23 C CA -0.162 58.899 59.018 0.072 0.000 1.614 23 C CB -1.088 26.699 27.740 0.079 0.000 3.388 23 C HN 0.558 nan 8.230 nan 0.000 0.384 24 M N 3.508 123.134 119.600 0.043 0.000 2.216 24 M HA 0.171 4.664 4.480 0.021 0.000 0.264 24 M C 1.101 177.522 176.300 0.202 0.000 1.080 24 M CA 2.462 57.822 55.300 0.100 0.000 1.153 24 M CB -0.164 32.438 32.600 0.004 0.000 1.356 24 M HN 0.594 nan 8.290 nan 0.000 0.432 25 T N -2.427 112.180 114.554 0.088 0.000 2.948 25 T HA 0.438 4.800 4.350 0.021 0.000 0.285 25 T C 1.177 175.889 174.700 0.019 0.000 1.019 25 T CA -0.714 61.447 62.100 0.100 0.000 1.013 25 T CB 0.757 69.631 68.868 0.010 0.000 1.117 25 T HN 0.261 nan 8.240 nan 0.000 0.533 26 I N 0.404 120.951 120.570 -0.038 0.000 2.208 26 I HA -0.145 4.037 4.170 0.021 0.000 0.245 26 I C 2.860 178.864 176.117 -0.189 0.000 1.097 26 I CA 1.752 62.850 61.300 -0.336 0.000 1.363 26 I CB -0.300 37.525 38.000 -0.291 0.000 1.051 26 I HN 0.905 nan 8.210 nan 0.000 0.413 27 E N 0.873 121.029 120.200 -0.074 0.000 2.085 27 E HA -0.277 4.086 4.350 0.021 0.000 0.194 27 E C 1.715 178.294 176.600 -0.035 0.000 0.994 27 E CA 1.688 58.062 56.400 -0.043 0.000 0.801 27 E CB 0.065 29.748 29.700 -0.028 0.000 0.743 27 E HN 0.399 nan 8.360 nan 0.000 0.453 28 D N 0.450 120.825 120.400 -0.043 0.000 2.092 28 D HA -0.184 4.468 4.640 0.021 0.000 0.193 28 D C 2.118 178.440 176.300 0.037 0.000 0.994 28 D CA 1.035 55.043 54.000 0.014 0.000 0.828 28 D CB -0.290 40.487 40.800 -0.039 0.000 0.963 28 D HN 0.270 nan 8.370 nan 0.000 0.450 29 L N 0.895 122.077 121.223 -0.068 0.000 2.083 29 L HA -0.137 4.215 4.340 0.021 0.000 0.209 29 L C 2.338 179.069 176.870 -0.232 0.000 1.083 29 L CA 0.977 55.735 54.840 -0.138 0.000 0.752 29 L CB -0.259 41.705 42.059 -0.159 0.000 0.899 29 L HN -0.026 nan 8.230 nan 0.000 0.433 30 E N 0.022 120.153 120.200 -0.115 0.000 2.208 30 E HA -0.172 4.190 4.350 0.021 0.000 0.193 30 E C 1.966 178.508 176.600 -0.096 0.000 0.988 30 E CA 0.716 57.079 56.400 -0.061 0.000 0.828 30 E CB 0.077 29.785 29.700 0.015 0.000 0.763 30 E HN 0.566 nan 8.360 nan 0.000 0.478 31 E N 0.478 120.637 120.200 -0.069 0.000 2.150 31 E HA -0.074 4.288 4.350 0.021 0.000 0.193 31 E C 2.164 178.674 176.600 -0.150 0.000 0.985 31 E CA 0.432 56.800 56.400 -0.053 0.000 0.814 31 E CB 0.094 29.835 29.700 0.069 0.000 0.752 31 E HN 0.190 nan 8.360 nan 0.000 0.466 32 L N 0.601 121.676 121.223 -0.247 0.000 2.131 32 L HA -0.117 4.235 4.340 0.021 0.000 0.206 32 L C 2.541 179.143 176.870 -0.446 0.000 1.087 32 L CA 0.887 55.511 54.840 -0.360 0.000 0.767 32 L CB -0.272 41.546 42.059 -0.401 0.000 0.917 32 L HN 0.023 nan 8.230 nan 0.000 0.441 33 K N 0.692 120.750 120.400 -0.570 0.000 2.063 33 K HA -0.205 4.128 4.320 0.021 0.000 0.208 33 K C 2.040 178.578 176.600 -0.103 0.000 1.048 33 K CA 1.560 57.680 56.287 -0.279 0.000 0.928 33 K CB -0.075 32.345 32.500 -0.133 0.000 0.713 33 K HN 0.277 nan 8.250 nan 0.000 0.442 34 A N 0.707 123.465 122.820 -0.103 0.000 2.066 34 A HA -0.022 4.310 4.320 0.021 0.000 0.218 34 A C 1.246 178.802 177.584 -0.047 0.000 1.157 34 A CA 0.947 52.955 52.037 -0.049 0.000 0.670 34 A CB -0.451 18.528 19.000 -0.035 0.000 0.804 34 A HN 0.519 nan 8.150 nan 0.000 0.453 35 S N -1.058 114.593 115.700 -0.083 0.000 2.641 35 S HA 0.175 4.657 4.470 0.021 0.000 0.261 35 S C 0.642 175.205 174.600 -0.062 0.000 1.257 35 S CA -0.280 57.888 58.200 -0.055 0.000 0.983 35 S CB 0.291 63.456 63.200 -0.058 0.000 0.990 35 S HN 0.315 nan 8.310 nan 0.000 0.572 36 Q N 0.069 119.859 119.800 -0.017 0.000 2.482 36 Q HA 0.282 4.634 4.340 0.021 0.000 0.209 36 Q C 0.799 176.742 176.000 -0.095 0.000 0.961 36 Q CA 0.456 56.258 55.803 -0.002 0.000 0.945 36 Q CB -1.022 27.759 28.738 0.071 0.000 1.012 36 Q HN 0.802 nan 8.270 nan 0.000 0.515 37 A N 0.541 123.090 122.820 -0.451 0.000 2.584 37 A HA 0.219 4.551 4.320 0.021 0.000 0.239 37 A C 1.551 179.018 177.584 -0.195 0.000 1.043 37 A CA 0.714 52.319 52.037 -0.721 0.000 0.756 37 A CB 0.093 18.316 19.000 -1.294 0.000 0.963 37 A HN 0.369 nan 8.150 nan 0.000 0.511 38 G N 1.625 110.396 108.800 -0.048 0.000 2.432 38 G HA2 0.316 4.288 3.960 0.021 0.000 0.219 38 G HA3 0.316 4.288 3.960 0.021 0.000 0.219 38 G C 0.655 175.640 174.900 0.140 0.000 1.135 38 G CA 1.552 46.699 45.100 0.078 0.000 0.767 38 G HN 1.812 nan 8.290 nan 0.000 0.550 39 A N -1.750 121.068 122.820 -0.004 0.000 2.581 39 A HA 0.749 5.081 4.320 0.021 0.000 0.290 39 A C -1.486 176.117 177.584 0.033 0.000 1.119 39 A CA -0.628 51.451 52.037 0.070 0.000 0.670 39 A CB 0.857 19.818 19.000 -0.065 0.000 1.280 39 A HN 0.911 nan 8.150 nan 0.000 0.425 40 Y N -1.788 118.498 120.300 -0.024 0.000 2.597 40 Y HA 0.832 5.379 4.550 -0.004 0.000 0.340 40 Y C -1.134 174.809 175.900 0.071 0.000 1.097 40 Y CA -1.282 56.795 58.100 -0.039 0.000 1.037 40 Y CB 1.148 39.608 38.460 -0.000 0.000 1.305 40 Y HN 0.874 nan 8.280 nan 0.000 0.463 41 I N 2.398 123.052 120.570 0.141 0.000 2.689 41 I HA 0.607 4.789 4.170 0.021 0.000 0.299 41 I C -0.283 175.910 176.117 0.127 0.000 1.059 41 I CA -0.767 60.612 61.300 0.132 0.000 1.055 41 I CB 2.421 40.444 38.000 0.038 0.000 1.243 41 I HN 1.006 nan 8.210 nan 0.000 0.425 42 T N 2.330 116.899 114.554 0.024 0.000 2.868 42 T HA 0.272 4.634 4.350 0.021 0.000 0.292 42 T C 0.004 174.549 174.700 -0.258 0.000 1.028 42 T CA -0.670 61.328 62.100 -0.170 0.000 1.059 42 T CB 0.939 69.507 68.868 -0.501 0.000 0.991 42 T HN 0.579 nan 8.240 nan 0.000 0.531 43 K N 2.006 122.201 120.400 -0.342 0.000 2.511 43 K HA 0.054 4.387 4.320 0.021 0.000 0.280 43 K C 0.059 176.408 176.600 -0.418 0.000 1.008 43 K CA 0.386 56.485 56.287 -0.314 0.000 1.050 43 K CB -0.469 31.882 32.500 -0.249 0.000 0.889 43 K HN 0.643 nan 8.250 nan 0.000 0.484 44 S N 3.151 118.732 115.700 -0.198 0.000 2.626 44 S HA 0.001 4.484 4.470 0.021 0.000 0.303 44 S C -0.252 174.273 174.600 -0.125 0.000 1.256 44 S CA 0.201 58.326 58.200 -0.125 0.000 1.069 44 S CB -0.294 62.885 63.200 -0.037 0.000 0.807 44 S HN 0.711 nan 8.310 nan 0.000 0.500 45 S N 2.311 117.979 115.700 -0.054 0.000 2.621 45 S HA 0.831 5.313 4.470 0.021 0.000 0.302 45 S C -0.091 174.613 174.600 0.173 0.000 1.093 45 S CA -0.926 57.330 58.200 0.094 0.000 1.017 45 S CB 1.683 65.023 63.200 0.234 0.000 1.077 45 S HN 0.726 nan 8.310 nan 0.000 0.517 46 T N -1.022 113.645 114.554 0.188 0.000 2.926 46 T HA 0.532 4.894 4.350 0.021 0.000 0.289 46 T C 1.065 175.882 174.700 0.195 0.000 1.054 46 T CA -1.083 61.103 62.100 0.144 0.000 1.015 46 T CB 0.676 69.595 68.868 0.085 0.000 1.167 46 T HN 0.456 nan 8.240 nan 0.000 0.526 47 L N -0.205 121.086 121.223 0.113 0.000 2.046 47 L HA 0.028 4.380 4.340 0.021 0.000 0.208 47 L C 1.143 178.093 176.870 0.134 0.000 1.077 47 L CA 1.511 56.416 54.840 0.108 0.000 0.747 47 L CB -0.214 41.852 42.059 0.012 0.000 0.896 47 L HN 0.742 nan 8.230 nan 0.000 0.432 48 E N 0.194 120.450 120.200 0.094 0.000 2.204 48 E HA 0.154 4.517 4.350 0.021 0.000 0.276 48 E C -0.329 176.317 176.600 0.076 0.000 0.974 48 E CA -0.646 55.800 56.400 0.077 0.000 0.815 48 E CB 1.538 31.264 29.700 0.045 0.000 1.119 48 E HN -0.020 nan 8.360 nan 0.000 0.393 49 K N 2.739 123.171 120.400 0.054 0.000 2.550 49 K HA -0.077 4.256 4.320 0.021 0.000 0.280 49 K C -0.565 176.047 176.600 0.020 0.000 0.987 49 K CA 0.774 57.074 56.287 0.022 0.000 1.048 49 K CB 0.480 32.969 32.500 -0.019 0.000 0.879 49 K HN 0.431 nan 8.250 nan 0.000 0.491 50 R N 3.123 123.633 120.500 0.017 0.000 2.575 50 R HA 0.052 4.404 4.340 0.021 0.000 0.293 50 R C 0.247 176.548 176.300 0.002 0.000 0.983 50 R CA -0.586 55.523 56.100 0.014 0.000 0.887 50 R CB 1.530 31.846 30.300 0.026 0.000 1.184 50 R HN 0.810 nan 8.270 nan 0.000 0.445 51 E N 1.783 121.982 120.200 -0.001 0.000 2.208 51 E HA -0.033 4.330 4.350 0.021 0.000 0.193 51 E C 0.629 177.232 176.600 0.004 0.000 0.988 51 E CA 1.054 57.452 56.400 -0.004 0.000 0.828 51 E CB 0.187 29.885 29.700 -0.003 0.000 0.763 51 E HN 0.860 nan 8.360 nan 0.000 0.478 52 G N 0.362 109.168 108.800 0.011 0.000 2.660 52 G HA2 -0.235 3.738 3.960 0.021 0.000 0.215 52 G HA3 -0.235 3.738 3.960 0.021 0.000 0.215 52 G C -0.604 174.306 174.900 0.018 0.000 1.345 52 G CA -0.252 44.858 45.100 0.017 0.000 0.877 52 G HN 0.257 nan 8.290 nan 0.000 0.549 53 N N 1.531 120.245 118.700 0.024 0.000 2.424 53 N HA 0.547 5.300 4.740 0.021 0.000 0.257 53 N C -2.086 173.439 175.510 0.025 0.000 1.250 53 N CA -0.762 52.303 53.050 0.025 0.000 0.946 53 N CB 0.196 38.702 38.487 0.032 0.000 1.175 53 N HN 0.407 nan 8.380 nan 0.000 0.477 54 P HA 0.129 nan 4.420 nan 0.000 0.270 54 P C -0.352 176.966 177.300 0.030 0.000 1.223 54 P CA -0.238 62.876 63.100 0.024 0.000 0.785 54 P CB 0.556 32.269 31.700 0.021 0.000 0.923 55 L N 3.066 124.306 121.223 0.029 0.000 2.375 55 L HA 0.504 4.856 4.340 0.021 0.000 0.268 55 L C -1.889 175.000 176.870 0.033 0.000 1.058 55 L CA -1.722 53.140 54.840 0.036 0.000 0.803 55 L CB -0.090 41.989 42.059 0.034 0.000 1.212 55 L HN 0.355 nan 8.230 nan 0.000 0.451 56 P HA 0.227 nan 4.420 nan 0.000 0.275 56 P C -0.673 176.656 177.300 0.049 0.000 1.227 56 P CA -0.364 62.764 63.100 0.046 0.000 0.781 56 P CB 0.650 32.374 31.700 0.040 0.000 0.906 57 R N 1.185 121.727 120.500 0.070 0.000 2.541 57 R HA 0.242 4.595 4.340 0.021 0.000 0.332 57 R C -0.815 175.548 176.300 0.105 0.000 0.951 57 R CA -0.423 55.721 56.100 0.072 0.000 1.136 57 R CB 0.276 30.619 30.300 0.072 0.000 1.449 57 R HN 0.417 nan 8.270 nan 0.000 0.531 58 Y N 0.603 120.890 120.300 -0.021 0.000 2.433 58 Y HA 0.529 5.092 4.550 0.022 0.000 0.337 58 Y C -1.774 174.081 175.900 -0.074 0.000 1.026 58 Y CA -0.950 57.111 58.100 -0.065 0.000 1.037 58 Y CB 2.212 40.622 38.460 -0.083 0.000 1.245 58 Y HN -0.144 nan 8.280 nan 0.000 0.443 59 V N 5.535 125.013 119.914 -0.727 0.000 2.577 59 V HA 0.278 4.410 4.120 0.021 0.000 0.303 59 V C -0.925 174.736 176.094 -0.723 0.000 1.042 59 V CA -1.090 60.913 62.300 -0.495 0.000 0.872 59 V CB 1.858 33.505 31.823 -0.294 0.000 0.998 59 V HN 0.738 nan 8.190 nan 0.000 0.423 60 D N 4.508 124.695 120.400 -0.356 0.000 2.425 60 D HA 0.420 5.072 4.640 0.021 0.000 0.247 60 D C -0.368 175.772 176.300 -0.267 0.000 1.147 60 D CA 0.452 54.325 54.000 -0.212 0.000 0.879 60 D CB 1.452 42.257 40.800 0.009 0.000 1.179 60 D HN 0.294 nan 8.370 nan 0.000 0.456 61 L N 1.215 122.280 121.223 -0.262 0.000 2.323 61 L HA 0.245 4.597 4.340 0.021 0.000 0.265 61 L C 1.765 178.536 176.870 -0.165 0.000 1.012 61 L CA -0.812 53.845 54.840 -0.305 0.000 0.820 61 L CB 1.985 43.831 42.059 -0.354 0.000 1.334 61 L HN 0.373 nan 8.230 nan 0.000 0.427 62 E N 1.352 121.472 120.200 -0.133 0.000 2.097 62 E HA -0.177 4.185 4.350 0.021 0.000 0.196 62 E C 1.148 177.652 176.600 -0.160 0.000 1.000 62 E CA 1.602 57.943 56.400 -0.099 0.000 0.804 62 E CB 0.112 29.781 29.700 -0.050 0.000 0.740 62 E HN 0.577 nan 8.360 nan 0.000 0.454 63 L N -0.797 120.257 121.223 -0.281 0.000 2.700 63 L HA 0.383 4.736 4.340 0.021 0.000 0.234 63 L C 0.920 177.490 176.870 -0.499 0.000 1.156 63 L CA 0.073 54.587 54.840 -0.543 0.000 0.946 63 L CB 0.856 42.305 42.059 -1.017 0.000 1.216 63 L HN 0.347 nan 8.230 nan 0.000 0.493 64 G N -0.155 108.550 108.800 -0.158 0.000 2.251 64 G HA2 0.076 4.049 3.960 0.021 0.000 0.058 64 G HA3 0.076 4.049 3.960 0.021 0.000 0.058 64 G C -0.906 173.988 174.900 -0.010 0.000 0.922 64 G CA 0.275 45.382 45.100 0.011 0.000 1.133 64 G HN 0.204 nan 8.290 nan 0.000 0.410 65 S N -1.027 114.678 115.700 0.008 0.000 2.565 65 S HA 0.758 5.240 4.470 0.021 0.000 0.269 65 S C -1.351 173.113 174.600 -0.227 0.000 1.153 65 S CA -0.125 57.941 58.200 -0.224 0.000 0.835 65 S CB 1.965 65.009 63.200 -0.259 0.000 1.122 65 S HN 1.739 nan 8.310 nan 0.000 0.462 66 I N 1.795 122.127 120.570 -0.396 0.000 2.647 66 I HA 0.752 4.934 4.170 0.021 0.000 0.295 66 I C -1.906 174.031 176.117 -0.300 0.000 1.078 66 I CA -0.622 60.520 61.300 -0.263 0.000 1.048 66 I CB 1.952 39.832 38.000 -0.200 0.000 1.239 66 I HN 1.104 nan 8.210 nan 0.000 0.421 67 N N 3.124 121.750 118.700 -0.124 0.000 2.405 67 N HA 0.380 5.133 4.740 0.021 0.000 0.274 67 N C -1.821 173.701 175.510 0.021 0.000 1.170 67 N CA -0.668 52.364 53.050 -0.031 0.000 0.848 67 N CB 2.178 40.720 38.487 0.092 0.000 1.629 67 N HN 0.272 nan 8.380 nan 0.000 0.481 68 S N 2.053 117.778 115.700 0.042 0.000 2.112 68 S HA 0.246 4.728 4.470 0.021 0.000 0.151 68 S C 0.560 175.194 174.600 0.056 0.000 1.723 68 S CA -0.683 57.547 58.200 0.051 0.000 1.263 68 S CB -0.234 62.998 63.200 0.054 0.000 1.194 68 S HN 0.598 nan 8.310 nan 0.000 0.419 69 M N 1.531 121.170 119.600 0.064 0.000 2.159 69 M HA 0.123 4.615 4.480 0.021 0.000 0.263 69 M C 1.883 178.209 176.300 0.043 0.000 1.063 69 M CA 1.622 56.959 55.300 0.062 0.000 1.110 69 M CB -1.733 30.906 32.600 0.065 0.000 1.374 69 M HN 0.901 nan 8.290 nan 0.000 0.411 70 G N 0.749 109.570 108.800 0.036 0.000 2.160 70 G HA2 -0.242 3.730 3.960 0.021 0.000 0.244 70 G HA3 -0.242 3.730 3.960 0.021 0.000 0.244 70 G C 0.340 175.254 174.900 0.023 0.000 1.022 70 G CA 0.176 45.292 45.100 0.027 0.000 0.741 70 G HN 0.520 nan 8.290 nan 0.000 0.508 71 L N -1.617 119.621 121.223 0.024 0.000 3.677 71 L HA -0.123 4.230 4.340 0.021 0.000 0.464 71 L C -1.316 175.569 176.870 0.025 0.000 1.278 71 L CA 0.493 55.346 54.840 0.022 0.000 0.806 71 L CB -1.073 40.998 42.059 0.020 0.000 1.610 71 L HN 0.417 nan 8.230 nan 0.000 0.867 72 P HA 0.198 nan 4.420 nan 0.000 0.271 72 P C -0.671 176.648 177.300 0.031 0.000 1.216 72 P CA 0.222 63.334 63.100 0.020 0.000 0.771 72 P CB 1.210 32.918 31.700 0.013 0.000 0.864 73 N N 1.065 119.792 118.700 0.046 0.000 3.127 73 N HA 0.170 4.922 4.740 0.021 0.000 0.239 73 N C -0.338 175.212 175.510 0.066 0.000 1.407 73 N CA -0.905 52.214 53.050 0.116 0.000 0.891 73 N CB 0.175 38.763 38.487 0.168 0.000 1.447 73 N HN 0.062 nan 8.380 nan 0.000 0.507 74 L N 0.260 121.497 121.223 0.022 0.000 2.592 74 L HA 0.453 4.806 4.340 0.021 0.000 0.227 74 L C 0.803 177.567 176.870 -0.176 0.000 1.127 74 L CA 0.554 55.201 54.840 -0.322 0.000 0.884 74 L CB -0.929 40.515 42.059 -1.025 0.000 1.065 74 L HN 0.994 nan 8.230 nan 0.000 0.457 75 G N -0.838 108.031 108.800 0.116 0.000 2.650 75 G HA2 -0.279 3.693 3.960 0.021 0.000 0.686 75 G HA3 -0.279 3.693 3.960 0.021 0.000 0.686 75 G C -0.126 174.986 174.900 0.352 0.000 1.205 75 G CA -0.236 44.988 45.100 0.206 0.000 0.781 75 G HN 0.001 nan 8.290 nan 0.000 0.648 76 F N 0.935 121.049 119.950 0.273 0.000 2.065 76 F HA -0.114 4.427 4.527 0.023 0.000 0.298 76 F C 2.262 178.268 175.800 0.343 0.000 1.112 76 F CA 2.726 60.944 58.000 0.363 0.000 1.212 76 F CB 0.031 39.182 39.000 0.251 0.000 0.975 76 F HN 0.509 nan 8.300 nan 0.000 0.476 77 D N -0.862 119.666 120.400 0.213 0.000 2.144 77 D HA -0.253 4.399 4.640 0.021 0.000 0.199 77 D C 1.998 178.311 176.300 0.022 0.000 0.984 77 D CA 1.629 55.674 54.000 0.074 0.000 0.834 77 D CB -0.797 40.100 40.800 0.161 0.000 0.955 77 D HN 0.496 nan 8.370 nan 0.000 0.465 78 Y N 0.572 120.798 120.300 -0.125 0.000 2.145 78 Y HA -0.322 4.242 4.550 0.023 0.000 0.286 78 Y C 2.054 177.789 175.900 -0.275 0.000 1.145 78 Y CA 1.634 59.585 58.100 -0.248 0.000 1.148 78 Y CB -0.437 37.771 38.460 -0.419 0.000 0.981 78 Y HN -0.075 nan 8.280 nan 0.000 0.507 79 Y N -0.798 119.548 120.300 0.077 0.000 2.200 79 Y HA -0.188 4.373 4.550 0.018 0.000 0.290 79 Y C 2.294 178.228 175.900 0.057 0.000 1.137 79 Y CA 1.298 59.361 58.100 -0.062 0.000 1.163 79 Y CB -0.975 37.270 38.460 -0.359 0.000 0.988 79 Y HN 0.239 nan 8.280 nan 0.000 0.518 80 L N 0.355 121.659 121.223 0.134 0.000 2.042 80 L HA -0.218 4.135 4.340 0.021 0.000 0.210 80 L C 1.691 178.542 176.870 -0.032 0.000 1.076 80 L CA 1.978 56.793 54.840 -0.042 0.000 0.749 80 L CB -0.747 41.011 42.059 -0.502 0.000 0.893 80 L HN 0.098 nan 8.230 nan 0.000 0.432 81 D N -1.622 118.747 120.400 -0.051 0.000 2.117 81 D HA -0.253 4.400 4.640 0.021 0.000 0.197 81 D C 1.995 178.272 176.300 -0.038 0.000 0.987 81 D CA 1.627 55.601 54.000 -0.043 0.000 0.829 81 D CB -0.383 40.386 40.800 -0.050 0.000 0.961 81 D HN 0.500 nan 8.370 nan 0.000 0.460 82 Y N 1.994 122.189 120.300 -0.175 0.000 2.128 82 Y HA -0.251 4.311 4.550 0.019 0.000 0.284 82 Y C 2.224 178.125 175.900 0.001 0.000 1.154 82 Y CA 1.841 59.855 58.100 -0.144 0.000 1.149 82 Y CB -0.439 37.874 38.460 -0.245 0.000 0.976 82 Y HN -0.062 nan 8.280 nan 0.000 0.505 83 V N -1.325 118.558 119.914 -0.053 0.000 2.515 83 V HA -0.207 3.926 4.120 0.021 0.000 0.250 83 V C 2.186 178.276 176.094 -0.008 0.000 1.058 83 V CA 1.817 64.092 62.300 -0.043 0.000 1.064 83 V CB -1.078 30.884 31.823 0.231 0.000 0.675 83 V HN 0.476 nan 8.190 nan 0.000 0.461 84 L N -0.352 120.876 121.223 0.008 0.000 2.056 84 L HA -0.111 4.241 4.340 0.021 0.000 0.207 84 L C 2.915 179.766 176.870 -0.031 0.000 1.078 84 L CA 2.013 56.870 54.840 0.028 0.000 0.749 84 L CB -0.549 41.524 42.059 0.024 0.000 0.901 84 L HN 0.274 nan 8.230 nan 0.000 0.433 85 K N -0.389 119.958 120.400 -0.089 0.000 2.097 85 K HA -0.157 4.176 4.320 0.021 0.000 0.205 85 K C 1.959 178.482 176.600 -0.128 0.000 1.050 85 K CA 1.048 57.277 56.287 -0.098 0.000 0.938 85 K CB -0.135 32.301 32.500 -0.107 0.000 0.718 85 K HN 0.299 nan 8.250 nan 0.000 0.442 86 N N 1.427 119.987 118.700 -0.233 0.000 2.216 86 N HA -0.176 4.577 4.740 0.021 0.000 0.183 86 N C 1.868 177.330 175.510 -0.081 0.000 1.017 86 N CA 1.079 54.002 53.050 -0.213 0.000 0.861 86 N CB 0.210 38.450 38.487 -0.411 0.000 0.986 86 N HN 0.358 nan 8.380 nan 0.000 0.428 87 Q N 0.559 120.331 119.800 -0.047 0.000 2.224 87 Q HA -0.077 4.275 4.340 0.021 0.000 0.203 87 Q C 1.468 177.452 176.000 -0.027 0.000 0.970 87 Q CA 0.873 56.663 55.803 -0.021 0.000 0.865 87 Q CB -0.113 28.621 28.738 -0.006 0.000 0.922 87 Q HN 0.135 nan 8.270 nan 0.000 0.445 88 K N 1.170 121.553 120.400 -0.029 0.000 2.147 88 K HA -0.143 4.190 4.320 0.021 0.000 0.205 88 K C 1.780 178.367 176.600 -0.021 0.000 1.049 88 K CA 1.502 57.775 56.287 -0.024 0.000 0.936 88 K CB -0.008 32.478 32.500 -0.023 0.000 0.722 88 K HN 0.488 nan 8.250 nan 0.000 0.446 89 E N 0.692 120.879 120.200 -0.022 0.000 2.268 89 E HA -0.110 4.252 4.350 0.021 0.000 0.195 89 E C -0.105 176.491 176.600 -0.006 0.000 0.995 89 E CA 0.008 56.402 56.400 -0.011 0.000 0.836 89 E CB -0.187 29.509 29.700 -0.007 0.000 0.763 89 E HN 0.242 nan 8.360 nan 0.000 0.491 90 N N -0.826 117.868 118.700 -0.009 0.000 2.725 90 N HA -0.233 4.520 4.740 0.021 0.000 0.251 90 N C -0.276 175.236 175.510 0.003 0.000 1.031 90 N CA 0.640 53.684 53.050 -0.009 0.000 0.720 90 N CB -0.739 37.738 38.487 -0.017 0.000 0.930 90 N HN 0.280 nan 8.380 nan 0.000 0.543 91 A N -0.349 122.482 122.820 0.019 0.000 2.430 91 A HA 0.218 4.550 4.320 0.021 0.000 0.243 91 A C 0.542 178.157 177.584 0.053 0.000 1.254 91 A CA 0.290 52.347 52.037 0.032 0.000 0.914 91 A CB 0.304 19.327 19.000 0.038 0.000 0.998 91 A HN 0.496 nan 8.150 nan 0.000 0.515 92 Q N -0.774 119.059 119.800 0.054 0.000 2.377 92 Q HA 0.492 4.844 4.340 0.021 0.000 0.279 92 Q C -1.030 174.989 176.000 0.032 0.000 1.049 92 Q CA -0.768 55.079 55.803 0.074 0.000 0.825 92 Q CB 1.085 29.913 28.738 0.150 0.000 1.401 92 Q HN 0.211 nan 8.270 nan 0.000 0.404 93 E N 1.108 121.324 120.200 0.028 0.000 2.104 93 E HA 0.424 4.786 4.350 0.021 0.000 0.278 93 E C -0.254 176.301 176.600 -0.075 0.000 1.127 93 E CA 0.697 57.078 56.400 -0.030 0.000 0.897 93 E CB -0.056 29.636 29.700 -0.014 0.000 1.043 93 E HN 0.893 nan 8.360 nan 0.000 0.410 94 G N 4.799 113.481 108.800 -0.196 0.000 2.719 94 G HA2 -0.163 3.809 3.960 0.021 0.000 0.686 94 G HA3 -0.163 3.809 3.960 0.021 0.000 0.686 94 G C -2.795 172.076 174.900 -0.048 0.000 1.201 94 G CA -0.692 44.190 45.100 -0.364 0.000 0.768 94 G HN 0.502 nan 8.290 nan 0.000 0.629 95 P HA 0.442 nan 4.420 nan 0.000 0.274 95 P C 0.482 177.867 177.300 0.142 0.000 1.231 95 P CA -0.477 62.632 63.100 0.015 0.000 0.790 95 P CB 1.115 32.758 31.700 -0.094 0.000 0.951 96 I N 1.239 121.851 120.570 0.069 0.000 2.720 96 I HA 0.237 4.419 4.170 0.021 0.000 0.287 96 I C -0.587 175.715 176.117 0.309 0.000 1.090 96 I CA -0.298 61.053 61.300 0.085 0.000 1.384 96 I CB 0.100 38.107 38.000 0.012 0.000 1.420 96 I HN 0.048 nan 8.210 nan 0.000 0.575 97 F N 6.481 126.514 119.950 0.138 0.000 2.458 97 F HA 0.461 4.992 4.527 0.006 0.000 0.330 97 F C -0.532 175.443 175.800 0.292 0.000 1.082 97 F CA -0.437 57.734 58.000 0.286 0.000 0.995 97 F CB 1.432 40.542 39.000 0.183 0.000 1.170 97 F HN 0.239 nan 8.300 nan 0.000 0.478 98 F N 2.103 122.256 119.950 0.339 0.000 2.553 98 F HA 0.443 4.980 4.527 0.016 0.000 0.335 98 F C -0.257 175.618 175.800 0.125 0.000 1.148 98 F CA -0.688 57.385 58.000 0.122 0.000 0.963 98 F CB 1.225 40.139 39.000 -0.144 0.000 1.217 98 F HN 0.307 nan 8.300 nan 0.000 0.441 99 S N 6.926 122.708 115.700 0.137 0.000 2.525 99 S HA 0.768 5.250 4.470 0.021 0.000 0.278 99 S C -0.418 174.279 174.600 0.162 0.000 1.234 99 S CA -0.550 57.736 58.200 0.145 0.000 1.058 99 S CB 0.246 63.460 63.200 0.023 0.000 0.983 99 S HN 0.597 nan 8.310 nan 0.000 0.495 100 I N 1.434 122.122 120.570 0.197 0.000 2.646 100 I HA 0.904 5.086 4.170 0.021 0.000 0.299 100 I C -0.465 175.696 176.117 0.072 0.000 1.036 100 I CA -1.170 60.236 61.300 0.176 0.000 1.074 100 I CB 2.194 40.326 38.000 0.219 0.000 1.258 100 I HN 0.603 nan 8.210 nan 0.000 0.430 101 A N 4.183 127.036 122.820 0.056 0.000 3.370 101 A HA 0.675 5.007 4.320 0.021 0.000 0.295 101 A C 0.273 177.867 177.584 0.017 0.000 1.030 101 A CA -0.289 51.760 52.037 0.021 0.000 0.883 101 A CB -0.095 18.912 19.000 0.012 0.000 1.191 101 A HN 1.090 nan 8.150 nan 0.000 0.507 102 G N 0.755 109.558 108.800 0.005 0.000 2.474 102 G HA2 0.324 4.296 3.960 0.021 0.000 0.233 102 G HA3 0.324 4.296 3.960 0.021 0.000 0.233 102 G C 0.889 175.784 174.900 -0.008 0.000 1.278 102 G CA -0.314 44.782 45.100 -0.006 0.000 0.861 102 G HN 0.481 nan 8.290 nan 0.000 0.567 103 M N 0.998 120.596 119.600 -0.005 0.000 2.557 103 M HA 0.060 4.552 4.480 0.021 0.000 0.259 103 M C 1.147 177.440 176.300 -0.013 0.000 1.086 103 M CA 0.688 55.984 55.300 -0.006 0.000 1.096 103 M CB -1.394 31.205 32.600 -0.002 0.000 1.424 103 M HN 0.640 nan 8.290 nan 0.000 0.488 104 S N -1.871 113.818 115.700 -0.018 0.000 2.638 104 S HA 0.748 5.230 4.470 0.021 0.000 0.274 104 S C 0.680 175.264 174.600 -0.027 0.000 1.157 104 S CA -0.390 57.798 58.200 -0.020 0.000 0.826 104 S CB 1.659 64.848 63.200 -0.018 0.000 1.139 104 S HN 0.091 nan 8.310 nan 0.000 0.474 105 A N 1.260 124.065 122.820 -0.024 0.000 1.883 105 A HA 0.185 4.518 4.320 0.021 0.000 0.217 105 A C 2.372 179.938 177.584 -0.031 0.000 1.186 105 A CA 2.284 54.305 52.037 -0.027 0.000 0.624 105 A CB -1.768 17.222 19.000 -0.017 0.000 0.822 105 A HN 1.638 nan 8.150 nan 0.000 0.444 106 A N -0.620 122.183 122.820 -0.028 0.000 1.948 106 A HA -0.247 4.085 4.320 0.021 0.000 0.220 106 A C 2.042 179.593 177.584 -0.055 0.000 1.177 106 A CA 1.993 54.008 52.037 -0.037 0.000 0.636 106 A CB -0.581 18.399 19.000 -0.033 0.000 0.815 106 A HN 0.692 nan 8.150 nan 0.000 0.449 107 E N -0.359 119.810 120.200 -0.052 0.000 2.072 107 E HA -0.193 4.169 4.350 0.021 0.000 0.191 107 E C 1.761 178.307 176.600 -0.090 0.000 0.985 107 E CA 1.057 57.416 56.400 -0.068 0.000 0.801 107 E CB -0.118 29.555 29.700 -0.045 0.000 0.750 107 E HN 0.592 nan 8.360 nan 0.000 0.452 108 N N 0.791 119.448 118.700 -0.071 0.000 2.120 108 N HA -0.151 4.601 4.740 0.021 0.000 0.188 108 N C 1.875 177.333 175.510 -0.086 0.000 1.024 108 N CA 0.911 53.911 53.050 -0.084 0.000 0.852 108 N CB -0.155 38.286 38.487 -0.078 0.000 1.003 108 N HN 0.241 nan 8.380 nan 0.000 0.424 109 I N 1.362 121.902 120.570 -0.050 0.000 2.226 109 I HA -0.164 4.018 4.170 0.021 0.000 0.245 109 I C 2.330 178.398 176.117 -0.080 0.000 1.100 109 I CA 0.639 61.947 61.300 0.013 0.000 1.374 109 I CB -1.328 36.682 38.000 0.016 0.000 1.057 109 I HN 0.006 nan 8.210 nan 0.000 0.413 110 A N 0.558 123.297 122.820 -0.135 0.000 1.902 110 A HA -0.206 4.126 4.320 0.021 0.000 0.217 110 A C 2.403 179.824 177.584 -0.271 0.000 1.181 110 A CA 1.566 53.490 52.037 -0.190 0.000 0.623 110 A CB -0.518 18.381 19.000 -0.168 0.000 0.818 110 A HN 0.322 nan 8.150 nan 0.000 0.443 111 M N -0.810 118.584 119.600 -0.344 0.000 2.132 111 M HA -0.078 4.415 4.480 0.021 0.000 0.263 111 M C 2.116 178.253 176.300 -0.272 0.000 1.065 111 M CA 1.307 56.248 55.300 -0.599 0.000 1.122 111 M CB -0.451 31.835 32.600 -0.524 0.000 1.365 111 M HN 0.375 nan 8.290 nan 0.000 0.411 112 L N -0.135 121.024 121.223 -0.106 0.000 2.131 112 L HA -0.235 4.118 4.340 0.021 0.000 0.210 112 L C 2.403 179.483 176.870 0.349 0.000 1.092 112 L CA 1.299 56.168 54.840 0.049 0.000 0.759 112 L CB -0.537 41.472 42.059 -0.083 0.000 0.903 112 L HN 0.269 nan 8.230 nan 0.000 0.435 113 K N 0.050 120.515 120.400 0.108 0.000 2.097 113 K HA -0.154 4.179 4.320 0.021 0.000 0.205 113 K C 2.127 178.742 176.600 0.025 0.000 1.050 113 K CA 1.145 57.406 56.287 -0.044 0.000 0.938 113 K CB -0.030 32.268 32.500 -0.337 0.000 0.718 113 K HN 0.274 nan 8.250 nan 0.000 0.442 114 K N 0.793 121.184 120.400 -0.014 0.000 2.057 114 K HA -0.078 4.254 4.320 0.021 0.000 0.207 114 K C 2.109 178.822 176.600 0.188 0.000 1.049 114 K CA 1.143 57.472 56.287 0.071 0.000 0.931 114 K CB -0.129 32.392 32.500 0.035 0.000 0.714 114 K HN 0.083 nan 8.250 nan 0.000 0.440 115 I N 1.023 121.736 120.570 0.238 0.000 2.179 115 I HA -0.313 3.869 4.170 0.021 0.000 0.242 115 I C 2.707 178.967 176.117 0.237 0.000 1.088 115 I CA 1.179 62.625 61.300 0.244 0.000 1.357 115 I CB -0.216 37.952 38.000 0.280 0.000 1.051 115 I HN 0.166 nan 8.210 nan 0.000 0.409 116 Q N 1.385 121.345 119.800 0.268 0.000 2.096 116 Q HA -0.263 4.089 4.340 0.021 0.000 0.204 116 Q C 1.915 177.944 176.000 0.048 0.000 0.982 116 Q CA 1.945 57.794 55.803 0.077 0.000 0.850 116 Q CB -0.145 28.709 28.738 0.194 0.000 0.901 116 Q HN 0.480 nan 8.270 nan 0.000 0.422 117 E N -0.029 120.214 120.200 0.071 0.000 2.208 117 E HA -0.030 4.332 4.350 0.021 0.000 0.193 117 E C 0.606 177.235 176.600 0.047 0.000 0.988 117 E CA 0.547 56.972 56.400 0.041 0.000 0.828 117 E CB 0.021 29.738 29.700 0.029 0.000 0.763 117 E HN 0.423 nan 8.360 nan 0.000 0.478 118 S N 0.541 116.287 115.700 0.077 0.000 2.634 118 S HA 0.032 4.514 4.470 0.021 0.000 0.261 118 S C 0.549 175.191 174.600 0.070 0.000 1.271 118 S CA -0.651 57.596 58.200 0.079 0.000 0.985 118 S CB 0.817 64.079 63.200 0.103 0.000 0.968 118 S HN -0.087 nan 8.310 nan 0.000 0.568 119 D N 0.004 120.443 120.400 0.066 0.000 2.324 119 D HA 0.127 4.780 4.640 0.021 0.000 0.235 119 D C -0.094 176.250 176.300 0.073 0.000 1.095 119 D CA 0.047 54.072 54.000 0.043 0.000 0.871 119 D CB -0.595 40.219 40.800 0.024 0.000 0.906 119 D HN 0.509 nan 8.370 nan 0.000 0.522 120 F N 2.451 122.379 119.950 -0.036 0.000 2.590 120 F HA -0.062 4.476 4.527 0.019 0.000 0.389 120 F C 1.484 177.257 175.800 -0.045 0.000 1.049 120 F CA -0.371 57.607 58.000 -0.038 0.000 1.199 120 F CB 0.605 39.575 39.000 -0.050 0.000 1.058 120 F HN -0.191 nan 8.300 nan 0.000 0.556 121 S N 3.195 118.552 115.700 -0.571 0.000 2.539 121 S HA 0.392 4.875 4.470 0.021 0.000 0.221 121 S C 0.870 175.027 174.600 -0.738 0.000 0.987 121 S CA -0.008 57.880 58.200 -0.520 0.000 0.929 121 S CB -0.331 62.704 63.200 -0.275 0.000 0.832 121 S HN 0.763 nan 8.310 nan 0.000 0.492 122 G N 1.349 109.248 108.800 -1.502 0.000 2.630 122 G HA2 0.672 4.645 3.960 0.021 0.000 0.223 122 G HA3 0.672 4.645 3.960 0.021 0.000 0.223 122 G C -0.573 173.944 174.900 -0.639 0.000 1.434 122 G CA -1.062 43.450 45.100 -0.979 0.000 1.057 122 G HN 0.403 nan 8.290 nan 0.000 0.570 123 I N -0.046 120.423 120.570 -0.168 0.000 2.441 123 I HA 0.322 4.505 4.170 0.021 0.000 0.295 123 I C -0.241 176.101 176.117 0.375 0.000 0.994 123 I CA -0.417 60.877 61.300 -0.011 0.000 1.144 123 I CB 2.350 40.083 38.000 -0.446 0.000 1.314 123 I HN 0.186 nan 8.210 nan 0.000 0.445 124 T N 4.577 119.378 114.554 0.411 0.000 2.829 124 T HA 0.278 4.640 4.350 0.021 0.000 0.282 124 T C -0.450 174.411 174.700 0.267 0.000 0.990 124 T CA -0.504 61.826 62.100 0.384 0.000 1.028 124 T CB 1.273 70.324 68.868 0.305 0.000 0.951 124 T HN 0.540 nan 8.240 nan 0.000 0.460 125 E N 2.596 122.968 120.200 0.286 0.000 2.145 125 E HA 0.385 4.748 4.350 0.021 0.000 0.262 125 E C -1.220 175.429 176.600 0.081 0.000 0.883 125 E CA -0.810 55.703 56.400 0.188 0.000 0.748 125 E CB 0.730 30.640 29.700 0.350 0.000 1.140 125 E HN 0.314 nan 8.360 nan 0.000 0.417 126 L N 5.505 126.706 121.223 -0.038 0.000 2.283 126 L HA 0.309 4.662 4.340 0.021 0.000 0.287 126 L C -0.643 176.209 176.870 -0.031 0.000 1.073 126 L CA -0.213 54.588 54.840 -0.064 0.000 0.822 126 L CB 0.559 42.523 42.059 -0.158 0.000 1.186 126 L HN 0.422 nan 8.230 nan 0.000 0.436 127 N N 5.473 124.170 118.700 -0.005 0.000 2.415 127 N HA 0.147 4.899 4.740 0.021 0.000 0.246 127 N C -0.217 175.279 175.510 -0.024 0.000 1.078 127 N CA -0.002 53.047 53.050 -0.002 0.000 0.942 127 N CB 0.365 38.858 38.487 0.010 0.000 1.140 127 N HN 0.753 nan 8.380 nan 0.000 0.501 128 L N 2.281 123.486 121.223 -0.031 0.000 2.848 128 L HA 0.189 4.542 4.340 0.021 0.000 0.240 128 L C 0.699 177.521 176.870 -0.079 0.000 1.232 128 L CA -0.091 54.724 54.840 -0.042 0.000 1.031 128 L CB -0.221 41.826 42.059 -0.020 0.000 1.338 128 L HN 0.584 nan 8.230 nan 0.000 0.509 129 S N -3.209 112.440 115.700 -0.085 0.000 3.067 129 S HA 0.041 4.524 4.470 0.021 0.000 0.253 129 S C 0.054 174.593 174.600 -0.103 0.000 0.942 129 S CA -0.525 57.591 58.200 -0.141 0.000 1.197 129 S CB -0.375 62.745 63.200 -0.133 0.000 1.143 129 S HN 0.238 nan 8.310 nan 0.000 0.638 130 C N 5.236 124.498 119.300 -0.063 0.000 2.657 130 C HA 0.506 4.978 4.460 0.021 0.000 0.404 130 C C -1.178 173.789 174.990 -0.038 0.000 1.369 130 C CA -1.050 57.947 59.018 -0.035 0.000 1.665 130 C CB 0.562 28.292 27.740 -0.016 0.000 2.453 130 C HN 0.526 nan 8.230 nan 0.000 0.599 131 P HA 0.135 nan 4.420 nan 0.000 0.268 131 P C 0.251 177.560 177.300 0.014 0.000 1.329 131 P CA 0.648 63.743 63.100 -0.008 0.000 0.899 131 P CB 0.127 31.832 31.700 0.008 0.000 1.378 132 N N -0.589 118.119 118.700 0.014 0.000 2.184 132 N HA 0.087 4.839 4.740 0.021 0.000 0.206 132 N C -0.051 175.469 175.510 0.017 0.000 1.151 132 N CA 0.053 53.118 53.050 0.024 0.000 0.878 132 N CB 1.081 39.588 38.487 0.034 0.000 1.014 132 N HN -0.025 nan 8.380 nan 0.000 0.512 133 V N 3.804 123.722 119.914 0.007 0.000 2.427 133 V HA 0.192 4.324 4.120 0.021 0.000 0.268 133 V C -2.047 174.046 176.094 -0.002 0.000 1.046 133 V CA -1.272 61.030 62.300 0.003 0.000 0.970 133 V CB 0.733 32.555 31.823 -0.001 0.000 1.001 133 V HN -0.044 nan 8.190 nan 0.000 0.476 134 P HA 0.264 nan 4.420 nan 0.000 0.267 134 P C 0.964 178.256 177.300 -0.013 0.000 1.209 134 P CA 1.036 64.130 63.100 -0.010 0.000 0.763 134 P CB 0.671 32.368 31.700 -0.006 0.000 0.816 135 G N 2.214 111.002 108.800 -0.020 0.000 2.195 135 G HA2 -0.241 3.731 3.960 0.021 0.000 0.246 135 G HA3 -0.241 3.731 3.960 0.021 0.000 0.246 135 G C 0.213 175.103 174.900 -0.017 0.000 0.984 135 G CA -0.166 44.922 45.100 -0.020 0.000 0.633 135 G HN 0.644 nan 8.290 nan 0.000 0.525 136 K N 1.445 121.835 120.400 -0.016 0.000 2.521 136 K HA 0.492 4.825 4.320 0.021 0.000 0.248 136 K C -2.253 174.336 176.600 -0.018 0.000 0.978 136 K CA -1.750 54.527 56.287 -0.016 0.000 0.947 136 K CB 1.587 34.078 32.500 -0.014 0.000 1.165 136 K HN 0.071 nan 8.250 nan 0.000 0.445 137 P HA -0.044 nan 4.420 nan 0.000 0.272 137 P C -0.864 176.413 177.300 -0.038 0.000 1.248 137 P CA -0.081 63.011 63.100 -0.013 0.000 0.799 137 P CB 0.464 32.163 31.700 -0.003 0.000 0.997 138 Q N 0.397 120.160 119.800 -0.062 0.000 2.323 138 Q HA 0.108 4.461 4.340 0.021 0.000 0.257 138 Q C 0.851 176.769 176.000 -0.136 0.000 1.022 138 Q CA -0.331 55.368 55.803 -0.172 0.000 0.919 138 Q CB 0.511 29.002 28.738 -0.412 0.000 1.220 138 Q HN 0.318 nan 8.270 nan 0.000 0.427 139 L N 3.301 124.466 121.223 -0.097 0.000 2.131 139 L HA -0.145 4.208 4.340 0.021 0.000 0.210 139 L C 1.808 178.663 176.870 -0.026 0.000 1.092 139 L CA 1.970 56.782 54.840 -0.048 0.000 0.759 139 L CB -0.205 41.835 42.059 -0.032 0.000 0.903 139 L HN 0.784 nan 8.230 nan 0.000 0.435 140 A N -2.194 120.596 122.820 -0.049 0.000 2.235 140 A HA -0.100 4.233 4.320 0.021 0.000 0.208 140 A C 1.318 179.021 177.584 0.198 0.000 1.172 140 A CA 0.444 52.534 52.037 0.088 0.000 0.786 140 A CB -0.729 18.327 19.000 0.093 0.000 0.804 140 A HN 0.510 nan 8.150 nan 0.000 0.479 141 Y N -0.261 120.004 120.300 -0.058 0.000 2.490 141 Y HA 0.142 4.705 4.550 0.021 0.000 0.281 141 Y C 0.336 175.906 175.900 -0.550 0.000 1.174 141 Y CA -0.674 57.264 58.100 -0.271 0.000 1.295 141 Y CB 0.068 38.422 38.460 -0.176 0.000 1.062 141 Y HN 0.279 nan 8.280 nan 0.000 0.522 142 D N -0.466 119.805 120.400 -0.216 0.000 2.462 142 D HA 0.123 4.776 4.640 0.021 0.000 0.249 142 D C 0.390 176.644 176.300 -0.078 0.000 1.117 142 D CA -0.357 53.521 54.000 -0.202 0.000 0.900 142 D CB -0.071 40.690 40.800 -0.065 0.000 1.039 142 D HN -0.104 nan 8.370 nan 0.000 0.516 143 F N 1.409 121.403 119.950 0.072 0.000 2.186 143 F HA -0.004 4.535 4.527 0.020 0.000 0.299 143 F C 2.318 178.159 175.800 0.068 0.000 1.090 143 F CA 0.658 58.699 58.000 0.069 0.000 1.307 143 F CB -0.348 38.678 39.000 0.043 0.000 1.019 143 F HN 0.413 nan 8.300 nan 0.000 0.489 144 E N 0.212 120.540 120.200 0.214 0.000 2.047 144 E HA -0.147 4.216 4.350 0.021 0.000 0.191 144 E C 2.362 179.030 176.600 0.113 0.000 0.987 144 E CA 1.006 57.492 56.400 0.143 0.000 0.799 144 E CB -0.163 29.598 29.700 0.101 0.000 0.752 144 E HN 0.267 nan 8.360 nan 0.000 0.449 145 A N -0.014 122.856 122.820 0.083 0.000 1.969 145 A HA -0.118 4.215 4.320 0.021 0.000 0.218 145 A C 2.283 179.908 177.584 0.069 0.000 1.169 145 A CA 1.711 53.783 52.037 0.059 0.000 0.635 145 A CB -0.602 18.416 19.000 0.030 0.000 0.810 145 A HN 0.267 nan 8.150 nan 0.000 0.445 146 T N -0.659 113.958 114.554 0.105 0.000 2.770 146 T HA -0.111 4.251 4.350 0.021 0.000 0.263 146 T C 1.868 176.644 174.700 0.128 0.000 1.039 146 T CA 1.427 63.596 62.100 0.115 0.000 1.142 146 T CB -0.149 68.829 68.868 0.184 0.000 0.868 146 T HN 0.690 nan 8.240 nan 0.000 0.435 147 E N 1.048 121.356 120.200 0.180 0.000 2.051 147 E HA -0.185 4.177 4.350 0.021 0.000 0.192 147 E C 2.282 178.991 176.600 0.182 0.000 0.991 147 E CA 1.150 57.689 56.400 0.231 0.000 0.799 147 E CB -0.049 29.781 29.700 0.218 0.000 0.748 147 E HN 0.355 nan 8.360 nan 0.000 0.449 148 K N 0.337 120.812 120.400 0.125 0.000 2.057 148 K HA -0.196 4.136 4.320 0.021 0.000 0.207 148 K C 2.314 178.946 176.600 0.053 0.000 1.049 148 K CA 1.198 57.541 56.287 0.093 0.000 0.931 148 K CB -0.184 32.359 32.500 0.072 0.000 0.714 148 K HN 0.142 nan 8.250 nan 0.000 0.440 149 L N 1.534 122.771 121.223 0.023 0.000 2.017 149 L HA -0.135 4.217 4.340 0.021 0.000 0.208 149 L C 1.971 178.779 176.870 -0.104 0.000 1.073 149 L CA 1.559 56.381 54.840 -0.030 0.000 0.745 149 L CB -0.331 41.705 42.059 -0.039 0.000 0.894 149 L HN 0.225 nan 8.230 nan 0.000 0.432 150 L N -0.933 120.202 121.223 -0.147 0.000 2.156 150 L HA -0.160 4.192 4.340 0.021 0.000 0.208 150 L C 2.589 179.213 176.870 -0.410 0.000 1.095 150 L CA 1.000 55.604 54.840 -0.393 0.000 0.770 150 L CB -0.559 41.146 42.059 -0.590 0.000 0.914 150 L HN 0.256 nan 8.230 nan 0.000 0.439 151 K N 0.118 120.473 120.400 -0.075 0.000 2.057 151 K HA -0.250 4.082 4.320 0.021 0.000 0.207 151 K C 1.977 178.627 176.600 0.084 0.000 1.049 151 K CA 1.588 57.984 56.287 0.182 0.000 0.931 151 K CB -0.089 32.571 32.500 0.268 0.000 0.714 151 K HN 0.313 nan 8.250 nan 0.000 0.440 152 E N 0.862 121.079 120.200 0.029 0.000 2.051 152 E HA -0.169 4.193 4.350 0.021 0.000 0.192 152 E C 1.975 178.554 176.600 -0.036 0.000 0.991 152 E CA 1.070 57.501 56.400 0.052 0.000 0.799 152 E CB 0.123 29.864 29.700 0.068 0.000 0.748 152 E HN -0.015 nan 8.360 nan 0.000 0.449 153 V N 0.333 120.092 119.914 -0.258 0.000 2.287 153 V HA -0.249 3.884 4.120 0.021 0.000 0.248 153 V C 1.852 177.369 176.094 -0.962 0.000 1.053 153 V CA 1.793 63.664 62.300 -0.715 0.000 1.027 153 V CB -0.516 30.809 31.823 -0.830 0.000 0.646 153 V HN 0.319 nan 8.190 nan 0.000 0.447 154 F N 0.688 120.427 119.950 -0.353 0.000 2.811 154 F HA -0.008 4.530 4.527 0.019 0.000 0.301 154 F C 2.410 178.157 175.800 -0.087 0.000 1.151 154 F CA 1.041 58.920 58.000 -0.202 0.000 1.412 154 F CB -0.967 37.983 39.000 -0.084 0.000 1.113 154 F HN 0.285 nan 8.300 nan 0.000 0.579 155 T N -2.602 111.981 114.554 0.050 0.000 3.035 155 T HA -0.158 4.204 4.350 0.021 0.000 0.268 155 T C 1.335 176.136 174.700 0.167 0.000 1.109 155 T CA 1.364 63.542 62.100 0.130 0.000 1.119 155 T CB -0.669 68.302 68.868 0.172 0.000 0.900 155 T HN 0.407 nan 8.240 nan 0.000 0.503 156 F N -1.848 118.141 119.950 0.066 0.000 2.835 156 F HA 0.548 5.087 4.527 0.020 0.000 0.341 156 F C 0.079 175.910 175.800 0.051 0.000 0.940 156 F CA -1.834 56.195 58.000 0.048 0.000 1.125 156 F CB 0.148 39.168 39.000 0.033 0.000 0.974 156 F HN 0.025 nan 8.300 nan 0.000 0.601 157 F N 3.835 123.331 119.950 -0.757 0.000 2.413 157 F HA 0.393 4.931 4.527 0.018 0.000 0.359 157 F C 1.298 176.982 175.800 -0.192 0.000 1.122 157 F CA 0.002 57.712 58.000 -0.485 0.000 1.160 157 F CB 1.175 39.683 39.000 -0.819 0.000 1.146 157 F HN 0.204 nan 8.300 nan 0.000 0.514 158 T N 1.151 115.468 114.554 -0.394 0.000 3.054 158 T HA 0.280 4.642 4.350 0.021 0.000 0.255 158 T C 0.583 175.119 174.700 -0.275 0.000 1.035 158 T CA -0.277 61.708 62.100 -0.192 0.000 0.941 158 T CB -0.145 68.649 68.868 -0.123 0.000 1.026 158 T HN 0.376 nan 8.240 nan 0.000 0.533 159 K N 1.957 121.962 120.400 -0.657 0.000 2.098 159 K HA 0.449 4.782 4.320 0.021 0.000 0.244 159 K C -2.856 173.728 176.600 -0.027 0.000 1.014 159 K CA -2.356 53.684 56.287 -0.412 0.000 0.917 159 K CB 0.247 32.407 32.500 -0.567 0.000 1.072 159 K HN 0.011 nan 8.250 nan 0.000 0.477 160 P HA 0.024 nan 4.420 nan 0.000 0.267 160 P C -1.284 176.174 177.300 0.263 0.000 1.209 160 P CA -0.053 63.122 63.100 0.125 0.000 0.763 160 P CB 0.406 32.123 31.700 0.028 0.000 0.816 161 L N 3.908 125.264 121.223 0.221 0.000 2.438 161 L HA 0.774 5.127 4.340 0.021 0.000 0.270 161 L C -0.104 176.683 176.870 -0.139 0.000 0.972 161 L CA -0.173 54.726 54.840 0.099 0.000 0.831 161 L CB 1.763 43.874 42.059 0.086 0.000 1.273 161 L HN 0.494 nan 8.230 nan 0.000 0.405 162 G N 2.877 111.372 108.800 -0.507 0.000 2.568 162 G HA2 0.683 4.655 3.960 0.021 0.000 0.313 162 G HA3 0.683 4.655 3.960 0.021 0.000 0.313 162 G C -1.396 173.187 174.900 -0.528 0.000 1.227 162 G CA -0.358 44.078 45.100 -1.108 0.000 0.979 162 G HN 0.919 nan 8.290 nan 0.000 0.486 163 V N -1.735 117.971 119.914 -0.348 0.000 2.588 163 V HA 0.745 4.878 4.120 0.021 0.000 0.304 163 V C -0.568 175.515 176.094 -0.018 0.000 1.042 163 V CA -1.492 60.733 62.300 -0.126 0.000 0.877 163 V CB 1.500 33.279 31.823 -0.073 0.000 0.996 163 V HN 0.666 nan 8.190 nan 0.000 0.425 164 K N 4.696 125.114 120.400 0.030 0.000 2.276 164 K HA 0.672 5.004 4.320 0.021 0.000 0.285 164 K C -0.997 175.625 176.600 0.037 0.000 1.062 164 K CA -0.202 56.128 56.287 0.072 0.000 0.918 164 K CB 0.586 33.132 32.500 0.076 0.000 1.055 164 K HN 0.869 nan 8.250 nan 0.000 0.477 165 L N 6.907 128.164 121.223 0.057 0.000 2.334 165 L HA 0.622 4.974 4.340 0.021 0.000 0.273 165 L C -1.995 174.863 176.870 -0.021 0.000 1.013 165 L CA -2.457 52.414 54.840 0.051 0.000 0.816 165 L CB 1.943 44.109 42.059 0.179 0.000 1.278 165 L HN 0.660 nan 8.230 nan 0.000 0.431 166 P HA 0.256 nan 4.420 nan 0.000 0.276 166 P C -2.789 174.324 177.300 -0.311 0.000 1.261 166 P CA -1.900 61.040 63.100 -0.267 0.000 0.800 166 P CB 0.125 31.466 31.700 -0.598 0.000 1.066 167 P HA 0.205 nan 4.420 nan 0.000 0.279 167 P C -1.074 175.863 177.300 -0.605 0.000 1.239 167 P CA 0.213 63.135 63.100 -0.297 0.000 0.789 167 P CB 0.247 31.799 31.700 -0.247 0.000 0.933 168 Y N 0.920 121.015 120.300 -0.342 0.000 2.496 168 Y HA 0.434 4.996 4.550 0.020 0.000 0.331 168 Y C 0.889 176.321 175.900 -0.781 0.000 1.140 168 Y CA -0.408 57.402 58.100 -0.484 0.000 1.166 168 Y CB 1.162 39.175 38.460 -0.745 0.000 1.249 168 Y HN 0.241 nan 8.280 nan 0.000 0.479 169 F N -0.748 119.261 119.950 0.097 0.000 2.838 169 F HA 0.217 4.757 4.527 0.021 0.000 0.329 169 F C -0.211 175.619 175.800 0.051 0.000 1.116 169 F CA -0.290 57.775 58.000 0.108 0.000 1.155 169 F CB 0.954 40.003 39.000 0.081 0.000 1.106 169 F HN 0.387 nan 8.300 nan 0.000 0.538 170 D N 0.947 121.386 120.400 0.065 0.000 2.936 170 D HA 0.267 4.920 4.640 0.021 0.000 0.238 170 D C 0.839 177.103 176.300 -0.059 0.000 1.248 170 D CA -0.165 53.790 54.000 -0.074 0.000 0.903 170 D CB 1.954 42.507 40.800 -0.411 0.000 1.544 170 D HN 0.025 nan 8.370 nan 0.000 0.543 171 L N 2.566 123.833 121.223 0.074 0.000 2.127 171 L HA -0.147 4.206 4.340 0.021 0.000 0.211 171 L C 2.289 179.191 176.870 0.054 0.000 1.089 171 L CA 0.934 55.873 54.840 0.164 0.000 0.757 171 L CB -0.123 41.989 42.059 0.088 0.000 0.899 171 L HN 0.382 nan 8.230 nan 0.000 0.434 172 V N -0.842 119.040 119.914 -0.053 0.000 2.515 172 V HA -0.272 3.860 4.120 0.021 0.000 0.250 172 V C 2.214 178.273 176.094 -0.058 0.000 1.058 172 V CA 1.548 63.811 62.300 -0.062 0.000 1.064 172 V CB -0.779 31.002 31.823 -0.069 0.000 0.675 172 V HN 0.511 nan 8.190 nan 0.000 0.461 173 H N -1.359 117.620 119.070 -0.152 0.000 2.387 173 H HA -0.147 4.422 4.556 0.021 0.000 0.299 173 H C 2.260 177.268 175.328 -0.535 0.000 1.090 173 H CA 1.642 57.498 56.048 -0.320 0.000 1.332 173 H CB -0.114 29.561 29.762 -0.145 0.000 1.386 173 H HN 0.379 nan 8.280 nan 0.000 0.516 174 F N 1.316 121.133 119.950 -0.222 0.000 2.126 174 F HA -0.209 4.330 4.527 0.020 0.000 0.299 174 F C 2.164 177.796 175.800 -0.280 0.000 1.096 174 F CA 1.175 58.926 58.000 -0.416 0.000 1.255 174 F CB -0.327 38.403 39.000 -0.449 0.000 0.997 174 F HN 0.151 nan 8.300 nan 0.000 0.479 175 D N 0.238 120.624 120.400 -0.025 0.000 2.097 175 D HA -0.146 4.507 4.640 0.021 0.000 0.195 175 D C 2.497 178.737 176.300 -0.101 0.000 0.989 175 D CA 1.313 55.285 54.000 -0.047 0.000 0.827 175 D CB -0.522 40.253 40.800 -0.042 0.000 0.966 175 D HN 0.234 nan 8.370 nan 0.000 0.456 176 I N 0.539 120.985 120.570 -0.208 0.000 2.163 176 I HA -0.261 3.921 4.170 0.021 0.000 0.243 176 I C 2.457 178.382 176.117 -0.320 0.000 1.085 176 I CA 0.831 61.933 61.300 -0.330 0.000 1.347 176 I CB -0.144 37.486 38.000 -0.617 0.000 1.044 176 I HN -0.017 nan 8.210 nan 0.000 0.408 177 M N 0.210 119.610 119.600 -0.333 0.000 2.132 177 M HA -0.122 4.371 4.480 0.021 0.000 0.263 177 M C 2.610 178.978 176.300 0.112 0.000 1.065 177 M CA 1.902 57.145 55.300 -0.095 0.000 1.122 177 M CB -1.275 31.321 32.600 -0.007 0.000 1.365 177 M HN 0.308 nan 8.290 nan 0.000 0.411 178 A N -0.427 122.505 122.820 0.186 0.000 1.933 178 A HA -0.195 4.137 4.320 0.021 0.000 0.218 178 A C 2.151 179.770 177.584 0.058 0.000 1.175 178 A CA 1.842 53.995 52.037 0.193 0.000 0.628 178 A CB -0.744 18.367 19.000 0.185 0.000 0.814 178 A HN 0.585 nan 8.150 nan 0.000 0.444 179 E N -0.268 119.930 120.200 -0.003 0.000 2.106 179 E HA -0.141 4.222 4.350 0.021 0.000 0.192 179 E C 1.880 178.447 176.600 -0.055 0.000 0.984 179 E CA 0.976 57.351 56.400 -0.042 0.000 0.806 179 E CB -0.176 29.490 29.700 -0.057 0.000 0.750 179 E HN 0.689 nan 8.360 nan 0.000 0.458 180 I N 0.836 121.394 120.570 -0.019 0.000 2.142 180 I HA -0.325 3.858 4.170 0.021 0.000 0.240 180 I C 2.417 178.567 176.117 0.055 0.000 1.078 180 I CA 1.093 62.413 61.300 0.032 0.000 1.343 180 I CB -0.200 37.869 38.000 0.116 0.000 1.046 180 I HN 0.171 nan 8.210 nan 0.000 0.405 181 L N 0.235 121.525 121.223 0.112 0.000 2.141 181 L HA -0.166 4.187 4.340 0.021 0.000 0.209 181 L C 2.069 178.967 176.870 0.047 0.000 1.094 181 L CA 0.938 55.879 54.840 0.168 0.000 0.763 181 L CB -0.684 41.438 42.059 0.106 0.000 0.908 181 L HN 0.292 nan 8.230 nan 0.000 0.437 182 N N 0.372 119.052 118.700 -0.034 0.000 2.381 182 N HA -0.183 4.569 4.740 0.021 0.000 0.182 182 N C 1.768 177.162 175.510 -0.193 0.000 1.025 182 N CA 0.826 53.827 53.050 -0.082 0.000 0.888 182 N CB -0.119 38.333 38.487 -0.058 0.000 0.965 182 N HN 0.560 nan 8.380 nan 0.000 0.438 183 Q N -0.725 118.859 119.800 -0.359 0.000 2.482 183 Q HA -0.004 4.348 4.340 0.021 0.000 0.209 183 Q C -0.583 174.981 176.000 -0.726 0.000 0.961 183 Q CA 0.495 55.965 55.803 -0.555 0.000 0.945 183 Q CB -0.021 28.318 28.738 -0.665 0.000 1.012 183 Q HN 0.071 nan 8.270 nan 0.000 0.515 184 F N 1.496 121.300 119.950 -0.243 0.000 2.538 184 F HA 0.426 4.965 4.527 0.020 0.000 0.325 184 F C -2.133 173.355 175.800 -0.519 0.000 1.066 184 F CA -3.318 54.374 58.000 -0.513 0.000 0.946 184 F CB 1.285 39.857 39.000 -0.713 0.000 1.199 184 F HN -0.130 nan 8.300 nan 0.000 0.473 185 P HA 0.149 nan 4.420 nan 0.000 0.225 185 P C -0.442 176.726 177.300 -0.221 0.000 1.768 185 P CA 0.275 63.209 63.100 -0.277 0.000 0.943 185 P CB -0.223 31.372 31.700 -0.176 0.000 1.936 186 L N 0.414 121.534 121.223 -0.171 0.000 2.426 186 L HA 0.079 4.432 4.340 0.021 0.000 0.271 186 L C 1.852 178.740 176.870 0.031 0.000 1.169 186 L CA 0.191 55.040 54.840 0.015 0.000 0.836 186 L CB 0.305 42.384 42.059 0.032 0.000 1.112 186 L HN 0.055 nan 8.230 nan 0.000 0.465 187 T N 1.615 116.205 114.554 0.060 0.000 2.896 187 T HA -0.014 4.348 4.350 0.021 0.000 0.263 187 T C -0.471 174.317 174.700 0.147 0.000 1.050 187 T CA 1.160 63.296 62.100 0.059 0.000 1.140 187 T CB -0.036 68.890 68.868 0.097 0.000 0.877 187 T HN 0.616 nan 8.240 nan 0.000 0.457 188 Y N -2.169 118.174 120.300 0.072 0.000 2.741 188 Y HA 0.636 5.200 4.550 0.024 0.000 0.339 188 Y C -1.983 173.992 175.900 0.126 0.000 1.226 188 Y CA -1.774 56.408 58.100 0.136 0.000 1.072 188 Y CB 0.850 39.501 38.460 0.319 0.000 1.331 188 Y HN -0.283 nan 8.280 nan 0.000 0.453 189 V N 2.685 122.818 119.914 0.366 0.000 2.604 189 V HA 0.454 4.587 4.120 0.021 0.000 0.305 189 V C -1.079 175.241 176.094 0.375 0.000 1.043 189 V CA -0.758 61.655 62.300 0.188 0.000 0.888 189 V CB 1.768 33.539 31.823 -0.086 0.000 0.995 189 V HN 0.760 nan 8.190 nan 0.000 0.429 190 N N 2.746 121.634 118.700 0.315 0.000 2.518 190 N HA 0.361 5.113 4.740 0.021 0.000 0.254 190 N C -1.013 174.597 175.510 0.166 0.000 0.979 190 N CA -0.066 53.141 53.050 0.261 0.000 0.930 190 N CB 1.598 40.282 38.487 0.327 0.000 1.152 190 N HN 0.583 nan 8.380 nan 0.000 0.505 191 S N 1.805 117.608 115.700 0.171 0.000 2.478 191 S HA 0.629 5.112 4.470 0.021 0.000 0.312 191 S C -0.218 174.482 174.600 0.167 0.000 1.094 191 S CA -0.662 57.665 58.200 0.211 0.000 1.081 191 S CB 1.109 64.516 63.200 0.345 0.000 1.007 191 S HN 0.435 nan 8.310 nan 0.000 0.475 192 V N 1.433 121.433 119.914 0.144 0.000 3.102 192 V HA 0.683 4.816 4.120 0.021 0.000 0.312 192 V C -0.086 176.059 176.094 0.085 0.000 1.135 192 V CA -1.145 61.230 62.300 0.126 0.000 1.022 192 V CB 1.741 33.640 31.823 0.127 0.000 1.056 192 V HN 0.664 nan 8.190 nan 0.000 0.436 193 N N 0.831 119.564 118.700 0.056 0.000 2.294 193 N HA 0.262 5.014 4.740 0.021 0.000 0.248 193 N C 0.360 175.905 175.510 0.059 0.000 1.300 193 N CA 0.101 53.176 53.050 0.041 0.000 0.925 193 N CB 1.048 39.535 38.487 0.001 0.000 1.188 193 N HN 0.931 nan 8.380 nan 0.000 0.512 194 S N 0.419 116.153 115.700 0.057 0.000 2.558 194 S HA 0.041 4.524 4.470 0.021 0.000 0.287 194 S C 0.650 175.309 174.600 0.098 0.000 1.321 194 S CA -0.203 58.041 58.200 0.074 0.000 1.048 194 S CB 0.049 63.283 63.200 0.058 0.000 0.844 194 S HN 0.306 nan 8.310 nan 0.000 0.512 195 I N 2.784 123.429 120.570 0.125 0.000 2.664 195 I HA 0.030 4.213 4.170 0.021 0.000 0.284 195 I C 1.352 177.540 176.117 0.118 0.000 1.154 195 I CA -0.044 61.358 61.300 0.170 0.000 1.402 195 I CB -0.361 37.740 38.000 0.169 0.000 1.395 195 I HN 0.666 nan 8.210 nan 0.000 0.545 196 G N 5.220 114.110 108.800 0.150 0.000 2.442 196 G HA2 0.044 4.017 3.960 0.021 0.000 0.249 196 G HA3 0.044 4.017 3.960 0.021 0.000 0.249 196 G C 0.493 175.459 174.900 0.111 0.000 1.263 196 G CA -0.271 44.900 45.100 0.117 0.000 0.846 196 G HN 0.862 nan 8.290 nan 0.000 0.555 197 N N -0.230 118.541 118.700 0.118 0.000 2.738 197 N HA -0.141 4.612 4.740 0.021 0.000 0.249 197 N C 0.796 176.423 175.510 0.194 0.000 1.047 197 N CA 1.094 54.268 53.050 0.207 0.000 0.707 197 N CB -1.061 37.552 38.487 0.210 0.000 0.937 197 N HN 0.933 nan 8.380 nan 0.000 0.545 198 G N -0.416 108.411 108.800 0.046 0.000 2.547 198 G HA2 0.615 4.587 3.960 0.021 0.000 0.291 198 G HA3 0.615 4.587 3.960 0.021 0.000 0.291 198 G C -0.306 174.476 174.900 -0.196 0.000 1.211 198 G CA -0.393 44.658 45.100 -0.081 0.000 0.950 198 G HN 0.183 nan 8.290 nan 0.000 0.504 199 L N -0.531 120.531 121.223 -0.269 0.000 2.408 199 L HA 0.782 5.135 4.340 0.021 0.000 0.268 199 L C -1.577 175.209 176.870 -0.140 0.000 0.986 199 L CA -1.078 53.556 54.840 -0.342 0.000 0.820 199 L CB 1.948 43.668 42.059 -0.565 0.000 1.303 199 L HN 0.449 nan 8.230 nan 0.000 0.411 200 F N 4.854 124.669 119.950 -0.225 0.000 2.551 200 F HA 0.758 5.298 4.527 0.022 0.000 0.316 200 F C -0.995 174.730 175.800 -0.125 0.000 1.089 200 F CA -0.567 57.343 58.000 -0.151 0.000 0.915 200 F CB 1.489 40.418 39.000 -0.118 0.000 1.186 200 F HN 0.326 nan 8.300 nan 0.000 0.456 201 I N 4.274 124.419 120.570 -0.709 0.000 2.545 201 I HA 0.234 4.416 4.170 0.021 0.000 0.292 201 I C -1.206 174.632 176.117 -0.464 0.000 1.040 201 I CA -0.894 60.154 61.300 -0.420 0.000 1.068 201 I CB 1.845 39.643 38.000 -0.336 0.000 1.251 201 I HN 0.441 nan 8.210 nan 0.000 0.424 202 D N 8.390 128.703 120.400 -0.145 0.000 2.339 202 D HA 0.190 4.842 4.640 0.021 0.000 0.241 202 D C -1.664 174.585 176.300 -0.085 0.000 1.183 202 D CA -2.106 51.860 54.000 -0.056 0.000 0.859 202 D CB 1.682 42.500 40.800 0.029 0.000 1.067 202 D HN 0.220 nan 8.370 nan 0.000 0.484 203 P HA -0.098 nan 4.420 nan 0.000 0.220 203 P C 1.056 178.329 177.300 -0.045 0.000 1.152 203 P CA 0.642 63.693 63.100 -0.082 0.000 0.812 203 P CB 0.675 32.323 31.700 -0.086 0.000 0.792 204 E N 1.476 121.660 120.200 -0.026 0.000 2.028 204 E HA -0.108 4.254 4.350 0.021 0.000 0.191 204 E C 2.014 178.607 176.600 -0.012 0.000 0.988 204 E CA 1.660 58.052 56.400 -0.014 0.000 0.799 204 E CB -1.205 28.494 29.700 -0.002 0.000 0.755 204 E HN 0.103 nan 8.360 nan 0.000 0.447 205 A N 0.233 123.048 122.820 -0.008 0.000 2.206 205 A HA -0.006 4.326 4.320 0.021 0.000 0.211 205 A C 0.163 177.738 177.584 -0.014 0.000 1.158 205 A CA 0.839 52.873 52.037 -0.006 0.000 0.761 205 A CB -0.530 18.472 19.000 0.004 0.000 0.801 205 A HN 0.410 nan 8.150 nan 0.000 0.473 206 E N -0.271 119.913 120.200 -0.027 0.000 2.360 206 E HA -0.174 4.189 4.350 0.021 0.000 0.238 206 E C -0.071 176.509 176.600 -0.034 0.000 1.186 206 E CA 0.638 57.016 56.400 -0.036 0.000 0.719 206 E CB -1.969 27.714 29.700 -0.027 0.000 1.236 206 E HN 0.485 nan 8.360 nan 0.000 0.386 207 S N -0.458 115.221 115.700 -0.035 0.000 2.564 207 S HA 0.600 5.082 4.470 0.021 0.000 0.274 207 S C 0.054 174.638 174.600 -0.028 0.000 1.124 207 S CA -0.392 57.795 58.200 -0.022 0.000 0.869 207 S CB 1.839 65.037 63.200 -0.003 0.000 1.105 207 S HN 0.548 nan 8.310 nan 0.000 0.472 208 V N 2.405 122.306 119.914 -0.020 0.000 3.376 208 V HA 0.496 4.629 4.120 0.021 0.000 0.303 208 V C 1.278 177.390 176.094 0.029 0.000 1.100 208 V CA 0.551 62.844 62.300 -0.011 0.000 1.126 208 V CB 0.771 32.585 31.823 -0.016 0.000 1.085 208 V HN 1.273 nan 8.190 nan 0.000 0.480 209 V N 0.135 120.083 119.914 0.058 0.000 3.556 209 V HA 0.454 4.586 4.120 0.021 0.000 0.287 209 V C 0.573 176.686 176.094 0.030 0.000 1.422 209 V CA 0.627 62.965 62.300 0.064 0.000 1.038 209 V CB -0.766 31.130 31.823 0.121 0.000 0.850 209 V HN 0.918 nan 8.190 nan 0.000 0.437 210 I N -2.463 118.122 120.570 0.025 0.000 2.646 210 I HA 0.606 4.789 4.170 0.021 0.000 0.299 210 I C 0.939 177.078 176.117 0.037 0.000 1.036 210 I CA -0.897 60.417 61.300 0.024 0.000 1.074 210 I CB 2.320 40.328 38.000 0.013 0.000 1.258 210 I HN -0.035 nan 8.210 nan 0.000 0.430 211 K N 3.076 123.499 120.400 0.038 0.000 2.044 211 K HA 0.252 4.585 4.320 0.021 0.000 0.204 211 K C -1.576 175.052 176.600 0.047 0.000 1.049 211 K CA 0.439 56.750 56.287 0.039 0.000 0.945 211 K CB -0.841 31.679 32.500 0.033 0.000 0.724 211 K HN 0.571 nan 8.250 nan 0.000 0.440 212 P HA 0.048 nan 4.420 nan 0.000 0.272 212 P C -1.178 176.167 177.300 0.075 0.000 1.223 212 P CA 0.274 63.405 63.100 0.051 0.000 0.784 212 P CB 0.648 32.376 31.700 0.046 0.000 0.923 213 K N 1.254 121.692 120.400 0.063 0.000 3.077 213 K HA -0.241 4.091 4.320 0.021 0.000 0.264 213 K C -0.299 176.403 176.600 0.170 0.000 1.008 213 K CA 0.753 57.084 56.287 0.073 0.000 0.740 213 K CB -1.781 30.763 32.500 0.074 0.000 1.273 213 K HN 0.618 nan 8.250 nan 0.000 0.477 214 D N -1.645 118.841 120.400 0.143 0.000 2.860 214 D HA -0.250 4.403 4.640 0.021 0.000 0.229 214 D C 0.878 177.327 176.300 0.249 0.000 1.169 214 D CA 1.769 55.884 54.000 0.190 0.000 0.737 214 D CB -1.219 39.706 40.800 0.209 0.000 1.080 214 D HN 0.896 nan 8.370 nan 0.000 0.424 215 G N -1.008 107.902 108.800 0.183 0.000 2.176 215 G HA2 -0.312 3.661 3.960 0.021 0.000 0.232 215 G HA3 -0.312 3.661 3.960 0.021 0.000 0.232 215 G C 0.132 175.050 174.900 0.029 0.000 0.986 215 G CA -0.036 45.107 45.100 0.072 0.000 0.643 215 G HN 0.326 nan 8.290 nan 0.000 0.522 216 F N 1.517 121.466 119.950 -0.002 0.000 2.438 216 F HA 0.576 5.116 4.527 0.020 0.000 0.356 216 F C 1.099 176.894 175.800 -0.007 0.000 1.099 216 F CA 0.682 58.678 58.000 -0.006 0.000 1.185 216 F CB 1.640 40.636 39.000 -0.007 0.000 1.115 216 F HN 0.329 nan 8.300 nan 0.000 0.526 217 G N 1.202 110.069 108.800 0.113 0.000 2.692 217 G HA2 0.504 4.476 3.960 0.021 0.000 0.291 217 G HA3 0.504 4.476 3.960 0.021 0.000 0.291 217 G C -0.772 174.146 174.900 0.031 0.000 1.423 217 G CA -0.772 44.362 45.100 0.056 0.000 0.843 217 G HN 0.840 nan 8.290 nan 0.000 0.486 218 G N -0.001 108.816 108.800 0.029 0.000 2.340 218 G HA2 0.430 4.402 3.960 0.021 0.000 0.245 218 G HA3 0.430 4.402 3.960 0.021 0.000 0.245 218 G C 0.043 174.939 174.900 -0.005 0.000 1.294 218 G CA -0.174 44.941 45.100 0.026 0.000 0.896 218 G HN 0.445 nan 8.290 nan 0.000 0.522 219 I N 2.106 122.672 120.570 -0.007 0.000 2.353 219 I HA 0.514 4.696 4.170 0.021 0.000 0.293 219 I C 0.905 177.049 176.117 0.046 0.000 0.992 219 I CA -0.345 60.932 61.300 -0.037 0.000 1.268 219 I CB 0.822 38.743 38.000 -0.131 0.000 1.387 219 I HN 0.523 nan 8.210 nan 0.000 0.478 220 G N 2.462 111.307 108.800 0.076 0.000 2.730 220 G HA2 0.754 4.727 3.960 0.021 0.000 0.289 220 G HA3 0.754 4.727 3.960 0.021 0.000 0.289 220 G C -0.233 174.773 174.900 0.177 0.000 1.341 220 G CA -0.218 44.955 45.100 0.122 0.000 0.932 220 G HN 1.029 nan 8.290 nan 0.000 0.481 221 G N -0.976 107.912 108.800 0.146 0.000 2.482 221 G HA2 0.304 4.277 3.960 0.021 0.000 0.214 221 G HA3 0.304 4.277 3.960 0.021 0.000 0.214 221 G C 1.313 176.277 174.900 0.107 0.000 1.271 221 G CA 0.866 46.032 45.100 0.110 0.000 0.944 221 G HN 1.922 nan 8.290 nan 0.000 0.568 222 A N -1.411 121.417 122.820 0.014 0.000 1.978 222 A HA 0.102 4.435 4.320 0.021 0.000 0.220 222 A C 2.069 179.674 177.584 0.034 0.000 1.170 222 A CA 2.650 54.678 52.037 -0.016 0.000 0.636 222 A CB -0.640 18.296 19.000 -0.106 0.000 0.810 222 A HN 1.071 nan 8.150 nan 0.000 0.448 223 Y N 0.212 120.539 120.300 0.045 0.000 2.181 223 Y HA -0.221 4.341 4.550 0.020 0.000 0.284 223 Y C 2.120 178.067 175.900 0.079 0.000 1.179 223 Y CA 1.721 59.855 58.100 0.056 0.000 1.179 223 Y CB -0.392 38.099 38.460 0.051 0.000 0.973 223 Y HN 0.573 nan 8.280 nan 0.000 0.519 224 I N -2.671 118.060 120.570 0.269 0.000 4.018 224 I HA 0.161 4.344 4.170 0.021 0.000 0.337 224 I C 1.930 178.153 176.117 0.176 0.000 1.327 224 I CA 0.286 61.716 61.300 0.217 0.000 1.100 224 I CB -0.088 38.034 38.000 0.203 0.000 1.025 224 I HN -0.065 nan 8.210 nan 0.000 0.396 225 K N 2.193 122.679 120.400 0.145 0.000 2.063 225 K HA -0.054 4.278 4.320 0.021 0.000 0.208 225 K C -0.560 176.084 176.600 0.074 0.000 1.048 225 K CA 1.938 58.288 56.287 0.106 0.000 0.928 225 K CB -0.853 31.689 32.500 0.070 0.000 0.713 225 K HN 0.286 nan 8.250 nan 0.000 0.442 226 P HA -0.121 nan 4.420 nan 0.000 0.215 226 P C 0.881 178.241 177.300 0.101 0.000 1.153 226 P CA 1.511 64.657 63.100 0.077 0.000 0.853 226 P CB 0.011 31.769 31.700 0.096 0.000 0.788 227 T N -1.001 113.642 114.554 0.149 0.000 2.777 227 T HA -0.088 4.274 4.350 0.021 0.000 0.266 227 T C 1.846 176.623 174.700 0.128 0.000 1.040 227 T CA 1.558 63.752 62.100 0.156 0.000 1.141 227 T CB -0.793 68.214 68.868 0.231 0.000 0.868 227 T HN 0.041 nan 8.240 nan 0.000 0.444 228 A N 1.155 124.063 122.820 0.145 0.000 1.872 228 A HA 0.101 4.433 4.320 0.021 0.000 0.214 228 A C 2.279 179.966 177.584 0.172 0.000 1.187 228 A CA 0.960 53.116 52.037 0.198 0.000 0.614 228 A CB -0.784 18.375 19.000 0.264 0.000 0.826 228 A HN 0.447 nan 8.150 nan 0.000 0.442 229 L N -0.583 120.649 121.223 0.015 0.000 2.042 229 L HA -0.234 4.118 4.340 0.021 0.000 0.210 229 L C 3.093 179.956 176.870 -0.012 0.000 1.076 229 L CA 1.187 55.970 54.840 -0.094 0.000 0.749 229 L CB -0.593 41.366 42.059 -0.168 0.000 0.893 229 L HN 0.447 nan 8.230 nan 0.000 0.432 230 A N -0.124 122.707 122.820 0.017 0.000 1.933 230 A HA -0.207 4.125 4.320 0.021 0.000 0.218 230 A C 2.098 179.641 177.584 -0.069 0.000 1.175 230 A CA 1.808 53.838 52.037 -0.012 0.000 0.628 230 A CB -0.594 18.437 19.000 0.052 0.000 0.814 230 A HN 0.484 nan 8.150 nan 0.000 0.444 231 N N -0.117 118.638 118.700 0.091 0.000 2.216 231 N HA -0.093 4.660 4.740 0.021 0.000 0.183 231 N C 1.758 177.395 175.510 0.211 0.000 1.017 231 N CA 1.429 54.604 53.050 0.209 0.000 0.861 231 N CB -0.128 38.628 38.487 0.448 0.000 0.986 231 N HN 0.276 nan 8.380 nan 0.000 0.428 232 V N 1.696 121.738 119.914 0.213 0.000 2.261 232 V HA -0.229 3.903 4.120 0.021 0.000 0.246 232 V C 2.513 178.689 176.094 0.136 0.000 1.047 232 V CA 1.580 64.014 62.300 0.225 0.000 1.015 232 V CB -0.417 31.544 31.823 0.229 0.000 0.642 232 V HN 0.198 nan 8.190 nan 0.000 0.446 233 R N 0.792 121.304 120.500 0.020 0.000 2.081 233 R HA -0.080 4.272 4.340 0.021 0.000 0.235 233 R C 2.144 178.399 176.300 -0.076 0.000 1.131 233 R CA 1.930 58.024 56.100 -0.010 0.000 0.960 233 R CB -0.955 29.309 30.300 -0.059 0.000 0.856 233 R HN 0.458 nan 8.270 nan 0.000 0.436 234 A N -0.724 121.896 122.820 -0.334 0.000 1.930 234 A HA -0.069 4.263 4.320 0.021 0.000 0.217 234 A C 1.987 179.285 177.584 -0.477 0.000 1.175 234 A CA 1.249 52.898 52.037 -0.646 0.000 0.627 234 A CB -0.665 17.313 19.000 -1.705 0.000 0.815 234 A HN 0.360 nan 8.150 nan 0.000 0.443 235 F N -1.973 117.883 119.950 -0.157 0.000 2.206 235 F HA -0.058 4.482 4.527 0.022 0.000 0.298 235 F C 2.115 177.959 175.800 0.073 0.000 1.090 235 F CA 0.940 58.958 58.000 0.030 0.000 1.323 235 F CB -0.883 38.206 39.000 0.149 0.000 1.028 235 F HN 0.408 nan 8.300 nan 0.000 0.492 236 Y N 1.386 121.763 120.300 0.128 0.000 2.151 236 Y HA -0.292 4.271 4.550 0.021 0.000 0.284 236 Y C 2.658 178.576 175.900 0.030 0.000 1.166 236 Y CA 2.084 60.227 58.100 0.072 0.000 1.163 236 Y CB -0.931 37.537 38.460 0.014 0.000 0.974 236 Y HN 0.127 nan 8.280 nan 0.000 0.511 237 T N -2.874 111.650 114.554 -0.050 0.000 3.129 237 T HA 0.132 4.495 4.350 0.021 0.000 0.251 237 T C 1.600 176.233 174.700 -0.112 0.000 1.117 237 T CA 0.507 62.520 62.100 -0.145 0.000 1.034 237 T CB -0.043 68.776 68.868 -0.081 0.000 0.968 237 T HN 0.338 nan 8.240 nan 0.000 0.526 238 R N -0.386 120.085 120.500 -0.050 0.000 2.369 238 R HA 0.439 4.791 4.340 0.021 0.000 0.210 238 R C 0.130 176.453 176.300 0.038 0.000 0.881 238 R CA -0.175 55.920 56.100 -0.008 0.000 1.031 238 R CB 0.339 30.645 30.300 0.011 0.000 1.184 238 R HN 0.318 nan 8.270 nan 0.000 0.581 239 L N 3.320 124.590 121.223 0.078 0.000 2.371 239 L HA 0.182 4.535 4.340 0.021 0.000 0.272 239 L C 0.258 177.129 176.870 0.001 0.000 1.124 239 L CA -0.517 54.370 54.840 0.078 0.000 0.816 239 L CB 0.859 42.999 42.059 0.135 0.000 1.129 239 L HN 0.086 nan 8.230 nan 0.000 0.448 240 K N 3.466 123.863 120.400 -0.006 0.000 2.485 240 K HA 0.068 4.400 4.320 0.021 0.000 0.277 240 K C -1.894 174.696 176.600 -0.017 0.000 0.990 240 K CA -1.025 55.245 56.287 -0.028 0.000 0.994 240 K CB 0.369 32.848 32.500 -0.034 0.000 0.906 240 K HN 0.297 nan 8.250 nan 0.000 0.488 241 P HA -0.161 nan 4.420 nan 0.000 0.223 241 P C 0.190 177.497 177.300 0.012 0.000 1.144 241 P CA 1.170 64.266 63.100 -0.006 0.000 0.783 241 P CB 0.203 31.892 31.700 -0.018 0.000 0.771 242 E N -0.088 120.109 120.200 -0.005 0.000 2.204 242 E HA -0.013 4.349 4.350 0.021 0.000 0.194 242 E C 0.879 177.480 176.600 0.002 0.000 0.989 242 E CA 0.517 56.910 56.400 -0.012 0.000 0.824 242 E CB -0.533 29.150 29.700 -0.028 0.000 0.756 242 E HN 0.379 nan 8.360 nan 0.000 0.477 243 I N 2.104 122.690 120.570 0.028 0.000 2.291 243 I HA 0.082 4.265 4.170 0.021 0.000 0.292 243 I C 0.372 176.566 176.117 0.129 0.000 1.064 243 I CA -0.349 60.991 61.300 0.066 0.000 1.269 243 I CB 0.672 38.710 38.000 0.062 0.000 1.418 243 I HN -0.015 nan 8.210 nan 0.000 0.485 244 Q N 5.459 125.350 119.800 0.151 0.000 2.222 244 Q HA 0.636 4.989 4.340 0.021 0.000 0.211 244 Q C -0.639 175.588 176.000 0.379 0.000 1.013 244 Q CA -0.615 55.341 55.803 0.256 0.000 0.993 244 Q CB 1.880 30.741 28.738 0.206 0.000 1.151 244 Q HN 0.533 nan 8.270 nan 0.000 0.544 245 I N 0.857 121.667 120.570 0.400 0.000 2.582 245 I HA 0.380 4.563 4.170 0.021 0.000 0.292 245 I C -0.856 175.363 176.117 0.171 0.000 1.066 245 I CA -0.579 60.908 61.300 0.312 0.000 1.053 245 I CB 1.756 39.921 38.000 0.274 0.000 1.241 245 I HN 0.378 nan 8.210 nan 0.000 0.421 246 I N 4.319 124.933 120.570 0.074 0.000 2.359 246 I HA 0.437 4.619 4.170 0.021 0.000 0.294 246 I C 0.536 176.611 176.117 -0.070 0.000 0.987 246 I CA -0.468 60.738 61.300 -0.157 0.000 1.225 246 I CB 1.747 39.563 38.000 -0.307 0.000 1.366 246 I HN 0.625 nan 8.210 nan 0.000 0.466 247 G N 3.741 112.436 108.800 -0.175 0.000 2.335 247 G HA2 0.612 4.584 3.960 0.021 0.000 0.316 247 G HA3 0.612 4.584 3.960 0.021 0.000 0.316 247 G C -0.644 173.997 174.900 -0.431 0.000 1.129 247 G CA -0.159 44.787 45.100 -0.257 0.000 0.899 247 G HN 0.538 nan 8.290 nan 0.000 0.448 248 T N 0.146 114.552 114.554 -0.247 0.000 2.921 248 T HA 0.758 5.120 4.350 0.021 0.000 0.297 248 T C -0.060 174.654 174.700 0.024 0.000 1.013 248 T CA 0.067 62.083 62.100 -0.140 0.000 0.990 248 T CB 1.819 70.667 68.868 -0.033 0.000 1.023 248 T HN 1.634 nan 8.240 nan 0.000 0.447 249 G N 0.554 109.405 108.800 0.085 0.000 2.693 249 G HA2 0.457 4.430 3.960 0.021 0.000 0.290 249 G HA3 0.457 4.430 3.960 0.021 0.000 0.290 249 G C 0.512 175.569 174.900 0.262 0.000 1.378 249 G CA 0.013 45.225 45.100 0.187 0.000 1.120 249 G HN 1.512 nan 8.290 nan 0.000 0.609 250 G N 0.239 109.145 108.800 0.177 0.000 2.160 250 G HA2 -0.195 3.777 3.960 0.021 0.000 0.251 250 G HA3 -0.195 3.777 3.960 0.021 0.000 0.251 250 G C 0.466 175.459 174.900 0.155 0.000 1.008 250 G CA 0.531 45.723 45.100 0.153 0.000 0.724 250 G HN 1.488 nan 8.290 nan 0.000 0.514 251 I N 0.228 120.894 120.570 0.159 0.000 2.312 251 I HA 0.394 4.577 4.170 0.021 0.000 0.291 251 I C 1.102 177.263 176.117 0.074 0.000 1.031 251 I CA 0.131 61.525 61.300 0.158 0.000 1.293 251 I CB 1.408 39.516 38.000 0.179 0.000 1.403 251 I HN 0.334 nan 8.210 nan 0.000 0.484 252 E N 3.511 123.743 120.200 0.053 0.000 2.502 252 E HA 0.048 4.411 4.350 0.021 0.000 0.206 252 E C 0.251 176.836 176.600 -0.024 0.000 0.821 252 E CA 0.170 56.566 56.400 -0.007 0.000 1.354 252 E CB 0.772 30.470 29.700 -0.004 0.000 1.336 252 E HN 0.720 nan 8.360 nan 0.000 0.675 253 T N -3.187 111.379 114.554 0.019 0.000 2.940 253 T HA 0.522 4.884 4.350 0.021 0.000 0.288 253 T C 1.226 175.965 174.700 0.065 0.000 1.045 253 T CA -0.289 61.817 62.100 0.011 0.000 1.018 253 T CB 1.367 70.242 68.868 0.011 0.000 1.151 253 T HN 0.027 nan 8.240 nan 0.000 0.529 254 G N -0.572 108.261 108.800 0.055 0.000 2.442 254 G HA2 -0.219 3.753 3.960 0.021 0.000 0.219 254 G HA3 -0.219 3.753 3.960 0.021 0.000 0.219 254 G C 1.281 176.283 174.900 0.169 0.000 1.141 254 G CA 1.028 46.207 45.100 0.131 0.000 0.763 254 G HN 0.844 nan 8.290 nan 0.000 0.554 255 Q N 0.140 119.996 119.800 0.095 0.000 2.084 255 Q HA -0.135 4.217 4.340 0.021 0.000 0.202 255 Q C 1.906 178.020 176.000 0.190 0.000 0.978 255 Q CA 1.573 57.442 55.803 0.110 0.000 0.844 255 Q CB -0.106 28.652 28.738 0.033 0.000 0.898 255 Q HN 0.387 nan 8.270 nan 0.000 0.426 256 D N 0.259 120.755 120.400 0.159 0.000 2.117 256 D HA -0.143 4.509 4.640 0.021 0.000 0.197 256 D C 1.741 178.202 176.300 0.267 0.000 0.987 256 D CA 1.306 55.411 54.000 0.175 0.000 0.829 256 D CB -0.237 40.663 40.800 0.166 0.000 0.961 256 D HN 0.388 nan 8.370 nan 0.000 0.460 257 A N 0.797 123.811 122.820 0.324 0.000 1.883 257 A HA -0.195 4.138 4.320 0.021 0.000 0.217 257 A C 2.127 179.916 177.584 0.341 0.000 1.186 257 A CA 1.128 53.390 52.037 0.375 0.000 0.624 257 A CB -1.108 18.205 19.000 0.521 0.000 0.822 257 A HN 0.232 nan 8.150 nan 0.000 0.444 258 F N 0.960 121.021 119.950 0.185 0.000 2.126 258 F HA -0.198 4.340 4.527 0.019 0.000 0.299 258 F C 2.203 178.080 175.800 0.129 0.000 1.096 258 F CA 2.290 60.378 58.000 0.147 0.000 1.255 258 F CB -0.281 38.721 39.000 0.003 0.000 0.997 258 F HN 0.388 nan 8.300 nan 0.000 0.479 259 E N -1.074 119.211 120.200 0.142 0.000 2.077 259 E HA -0.248 4.114 4.350 0.021 0.000 0.193 259 E C 2.212 178.755 176.600 -0.095 0.000 0.989 259 E CA 1.379 57.768 56.400 -0.019 0.000 0.800 259 E CB -0.403 29.298 29.700 0.002 0.000 0.746 259 E HN 0.531 nan 8.360 nan 0.000 0.452 260 H N 0.422 119.493 119.070 0.001 0.000 2.353 260 H HA -0.098 4.472 4.556 0.022 0.000 0.300 260 H C 2.346 177.613 175.328 -0.101 0.000 1.090 260 H CA 1.156 57.184 56.048 -0.033 0.000 1.327 260 H CB -0.096 29.665 29.762 -0.002 0.000 1.383 260 H HN 0.155 nan 8.280 nan 0.000 0.508 261 L N -0.097 121.155 121.223 0.049 0.000 2.056 261 L HA -0.179 4.173 4.340 0.021 0.000 0.207 261 L C 2.589 179.325 176.870 -0.224 0.000 1.078 261 L CA 0.359 55.172 54.840 -0.045 0.000 0.749 261 L CB -0.370 41.740 42.059 0.084 0.000 0.901 261 L HN 0.134 nan 8.230 nan 0.000 0.433 262 L N -0.382 120.714 121.223 -0.213 0.000 2.079 262 L HA -0.241 4.112 4.340 0.021 0.000 0.210 262 L C 2.455 179.139 176.870 -0.310 0.000 1.081 262 L CA 1.631 56.311 54.840 -0.266 0.000 0.752 262 L CB -0.683 41.184 42.059 -0.321 0.000 0.896 262 L HN 0.333 nan 8.230 nan 0.000 0.433 263 C N -0.755 118.383 119.300 -0.270 0.000 2.448 263 C HA 0.311 4.783 4.460 0.021 0.000 0.280 263 C C 1.905 176.593 174.990 -0.504 0.000 1.398 263 C CA 0.638 59.500 59.018 -0.261 0.000 1.774 263 C CB -1.123 26.533 27.740 -0.139 0.000 1.888 263 C HN 0.828 nan 8.230 nan 0.000 0.519 264 G N -0.888 107.474 108.800 -0.730 0.000 2.227 264 G HA2 0.124 4.097 3.960 0.021 0.000 0.168 264 G HA3 0.124 4.097 3.960 0.021 0.000 0.168 264 G C 0.094 174.762 174.900 -0.388 0.000 1.006 264 G CA 0.020 44.377 45.100 -1.238 0.000 0.684 264 G HN 0.772 nan 8.290 nan 0.000 0.489 265 A N 0.205 122.947 122.820 -0.130 0.000 2.462 265 A HA 0.665 4.997 4.320 0.021 0.000 0.243 265 A C 1.340 178.975 177.584 0.083 0.000 1.076 265 A CA 1.627 53.679 52.037 0.024 0.000 0.773 265 A CB 0.477 19.475 19.000 -0.002 0.000 1.010 265 A HN 0.530 nan 8.150 nan 0.000 0.493 266 T N 1.793 116.371 114.554 0.041 0.000 3.045 266 T HA 0.182 4.544 4.350 0.021 0.000 0.239 266 T C 0.749 175.281 174.700 -0.279 0.000 1.008 266 T CA 0.453 62.521 62.100 -0.053 0.000 1.143 266 T CB -0.071 68.867 68.868 0.118 0.000 0.894 266 T HN 0.593 nan 8.240 nan 0.000 0.451 267 M N 1.428 120.723 119.600 -0.508 0.000 2.528 267 M HA 0.546 5.038 4.480 0.021 0.000 0.318 267 M C -0.908 175.101 176.300 -0.485 0.000 1.195 267 M CA -0.734 54.170 55.300 -0.660 0.000 1.000 267 M CB 1.267 33.211 32.600 -1.093 0.000 1.615 267 M HN 0.068 nan 8.290 nan 0.000 0.469 268 L N 1.483 122.432 121.223 -0.457 0.000 2.385 268 L HA 0.494 4.846 4.340 0.021 0.000 0.273 268 L C -0.494 176.260 176.870 -0.193 0.000 0.990 268 L CA -0.578 54.062 54.840 -0.333 0.000 0.821 268 L CB 2.190 44.039 42.059 -0.350 0.000 1.279 268 L HN 0.626 nan 8.230 nan 0.000 0.412 269 Q N 3.618 123.326 119.800 -0.154 0.000 2.342 269 Q HA 0.654 5.007 4.340 0.021 0.000 0.267 269 Q C -1.161 174.850 176.000 0.018 0.000 1.038 269 Q CA -0.655 55.116 55.803 -0.053 0.000 0.832 269 Q CB 3.376 32.053 28.738 -0.102 0.000 1.323 269 Q HN 0.511 nan 8.270 nan 0.000 0.448 270 I N 1.270 121.889 120.570 0.083 0.000 2.382 270 I HA 0.363 4.545 4.170 0.021 0.000 0.286 270 I C 0.534 176.682 176.117 0.051 0.000 1.002 270 I CA -0.357 60.972 61.300 0.049 0.000 1.135 270 I CB 1.639 39.620 38.000 -0.033 0.000 1.288 270 I HN 0.828 nan 8.210 nan 0.000 0.448 271 G N 2.975 111.809 108.800 0.058 0.000 2.543 271 G HA2 -0.002 3.970 3.960 0.021 0.000 0.221 271 G HA3 -0.002 3.970 3.960 0.021 0.000 0.221 271 G C 1.073 176.035 174.900 0.105 0.000 1.902 271 G CA 0.478 45.630 45.100 0.086 0.000 0.838 271 G HN 0.447 nan 8.290 nan 0.000 0.650 272 T N 2.111 116.733 114.554 0.112 0.000 2.653 272 T HA -0.168 4.194 4.350 0.021 0.000 0.268 272 T C 2.668 177.435 174.700 0.112 0.000 1.035 272 T CA 2.201 64.381 62.100 0.133 0.000 1.154 272 T CB -0.528 68.402 68.868 0.104 0.000 0.862 272 T HN 0.407 nan 8.240 nan 0.000 0.441 273 A N 0.742 123.591 122.820 0.049 0.000 1.972 273 A HA 0.020 4.352 4.320 0.021 0.000 0.219 273 A C 2.234 179.795 177.584 -0.038 0.000 1.169 273 A CA 1.299 53.335 52.037 -0.002 0.000 0.635 273 A CB -0.625 18.349 19.000 -0.043 0.000 0.810 273 A HN 0.452 nan 8.150 nan 0.000 0.446 274 L N -1.303 119.890 121.223 -0.050 0.000 2.109 274 L HA -0.103 4.249 4.340 0.021 0.000 0.207 274 L C 2.310 179.188 176.870 0.015 0.000 1.086 274 L CA 2.336 57.119 54.840 -0.095 0.000 0.760 274 L CB -0.725 41.270 42.059 -0.107 0.000 0.910 274 L HN 0.573 nan 8.230 nan 0.000 0.437 275 H N 0.531 119.591 119.070 -0.017 0.000 2.352 275 H HA -0.181 4.388 4.556 0.021 0.000 0.299 275 H C 1.955 177.264 175.328 -0.031 0.000 1.097 275 H CA 2.202 58.224 56.048 -0.042 0.000 1.311 275 H CB 0.297 29.998 29.762 -0.102 0.000 1.377 275 H HN 0.419 nan 8.280 nan 0.000 0.504 276 K N -0.157 120.346 120.400 0.171 0.000 2.116 276 K HA -0.086 4.246 4.320 0.021 0.000 0.203 276 K C 2.143 178.760 176.600 0.028 0.000 1.052 276 K CA 1.287 57.644 56.287 0.116 0.000 0.952 276 K CB 0.232 32.785 32.500 0.089 0.000 0.729 276 K HN 0.370 nan 8.250 nan 0.000 0.446 277 E N -0.174 120.018 120.200 -0.014 0.000 2.372 277 E HA 0.068 4.431 4.350 0.021 0.000 0.201 277 E C 0.310 176.874 176.600 -0.061 0.000 0.938 277 E CA 0.449 56.820 56.400 -0.048 0.000 0.944 277 E CB 0.636 30.286 29.700 -0.084 0.000 0.937 277 E HN 0.249 nan 8.360 nan 0.000 0.495 278 G N 0.823 109.584 108.800 -0.065 0.000 2.757 278 G HA2 -0.194 3.778 3.960 0.021 0.000 0.638 278 G HA3 -0.194 3.778 3.960 0.021 0.000 0.638 278 G C -2.170 172.636 174.900 -0.156 0.000 1.344 278 G CA -0.341 44.718 45.100 -0.068 0.000 0.855 278 G HN 0.092 nan 8.290 nan 0.000 0.537 279 P HA 0.118 nan 4.420 nan 0.000 0.228 279 P C 1.941 179.250 177.300 0.016 0.000 1.151 279 P CA 1.950 65.010 63.100 -0.067 0.000 0.770 279 P CB -0.014 31.610 31.700 -0.127 0.000 0.786 280 A N -0.284 122.507 122.820 -0.048 0.000 2.131 280 A HA -0.188 4.145 4.320 0.021 0.000 0.220 280 A C 2.060 179.583 177.584 -0.101 0.000 1.158 280 A CA 0.900 52.912 52.037 -0.041 0.000 0.665 280 A CB -1.649 17.324 19.000 -0.045 0.000 0.795 280 A HN 0.234 nan 8.150 nan 0.000 0.460 281 I N -1.565 118.870 120.570 -0.224 0.000 2.264 281 I HA -0.283 3.899 4.170 0.021 0.000 0.248 281 I C 2.027 177.905 176.117 -0.397 0.000 1.111 281 I CA 1.628 62.713 61.300 -0.358 0.000 1.382 281 I CB -0.129 37.563 38.000 -0.512 0.000 1.060 281 I HN 0.371 nan 8.210 nan 0.000 0.418 282 F N 1.029 120.874 119.950 -0.174 0.000 2.134 282 F HA -0.236 4.316 4.527 0.042 0.000 0.299 282 F C 2.253 177.936 175.800 -0.195 0.000 1.097 282 F CA 1.913 59.781 58.000 -0.220 0.000 1.264 282 F CB -0.974 37.952 39.000 -0.123 0.000 1.001 282 F HN 0.185 nan 8.300 nan 0.000 0.479 283 D N 0.111 120.542 120.400 0.051 0.000 2.104 283 D HA -0.214 4.439 4.640 0.021 0.000 0.194 283 D C 2.389 178.662 176.300 -0.044 0.000 0.994 283 D CA 1.404 55.410 54.000 0.011 0.000 0.830 283 D CB -0.134 40.673 40.800 0.011 0.000 0.959 283 D HN 0.109 nan 8.370 nan 0.000 0.452 284 R N -0.099 120.349 120.500 -0.087 0.000 2.073 284 R HA -0.077 4.276 4.340 0.021 0.000 0.234 284 R C 2.558 178.781 176.300 -0.127 0.000 1.134 284 R CA 1.302 57.344 56.100 -0.096 0.000 0.952 284 R CB -0.484 29.751 30.300 -0.109 0.000 0.850 284 R HN 0.353 nan 8.270 nan 0.000 0.433 285 I N 0.398 120.828 120.570 -0.233 0.000 2.500 285 I HA -0.170 4.012 4.170 0.021 0.000 0.252 285 I C 1.907 177.874 176.117 -0.249 0.000 1.142 285 I CA 0.867 61.985 61.300 -0.304 0.000 1.451 285 I CB 0.090 37.763 38.000 -0.545 0.000 1.093 285 I HN 0.259 nan 8.210 nan 0.000 0.430 286 I N 0.911 121.343 120.570 -0.231 0.000 2.208 286 I HA -0.348 3.835 4.170 0.021 0.000 0.245 286 I C 2.355 178.518 176.117 0.076 0.000 1.097 286 I CA 1.599 62.923 61.300 0.040 0.000 1.363 286 I CB -0.311 37.748 38.000 0.098 0.000 1.051 286 I HN 0.136 nan 8.210 nan 0.000 0.413 287 K N 0.335 120.747 120.400 0.020 0.000 2.148 287 K HA -0.157 4.175 4.320 0.021 0.000 0.204 287 K C 1.984 178.596 176.600 0.020 0.000 1.050 287 K CA 1.189 57.491 56.287 0.025 0.000 0.942 287 K CB -0.057 32.446 32.500 0.005 0.000 0.724 287 K HN 0.360 nan 8.250 nan 0.000 0.446 288 E N 0.636 120.837 120.200 0.002 0.000 2.072 288 E HA -0.189 4.173 4.350 0.021 0.000 0.191 288 E C 1.910 178.531 176.600 0.034 0.000 0.985 288 E CA 0.775 57.176 56.400 0.001 0.000 0.801 288 E CB -0.025 29.665 29.700 -0.017 0.000 0.750 288 E HN 0.087 nan 8.360 nan 0.000 0.452 289 L N 1.650 122.938 121.223 0.108 0.000 2.093 289 L HA -0.159 4.193 4.340 0.021 0.000 0.208 289 L C 1.833 178.789 176.870 0.145 0.000 1.085 289 L CA 1.804 56.754 54.840 0.185 0.000 0.755 289 L CB -0.194 42.084 42.059 0.364 0.000 0.904 289 L HN 0.032 nan 8.230 nan 0.000 0.435 290 E N -0.819 119.461 120.200 0.133 0.000 2.106 290 E HA -0.261 4.102 4.350 0.021 0.000 0.192 290 E C 1.977 178.609 176.600 0.053 0.000 0.984 290 E CA 1.083 57.552 56.400 0.115 0.000 0.806 290 E CB 0.001 29.763 29.700 0.104 0.000 0.750 290 E HN 0.490 nan 8.360 nan 0.000 0.458 291 E N 1.191 121.401 120.200 0.016 0.000 2.106 291 E HA -0.148 4.214 4.350 0.021 0.000 0.192 291 E C 1.763 178.316 176.600 -0.079 0.000 0.984 291 E CA 0.889 57.274 56.400 -0.025 0.000 0.806 291 E CB -0.162 29.521 29.700 -0.029 0.000 0.750 291 E HN 0.236 nan 8.360 nan 0.000 0.458 292 I N -0.172 120.330 120.570 -0.113 0.000 2.226 292 I HA -0.273 3.909 4.170 0.021 0.000 0.245 292 I C 2.456 178.411 176.117 -0.270 0.000 1.100 292 I CA 1.193 62.337 61.300 -0.259 0.000 1.374 292 I CB -0.197 37.566 38.000 -0.396 0.000 1.057 292 I HN 0.209 nan 8.210 nan 0.000 0.413 293 M N 0.066 119.604 119.600 -0.103 0.000 2.117 293 M HA -0.210 4.283 4.480 0.021 0.000 0.262 293 M C 2.029 178.316 176.300 -0.021 0.000 1.065 293 M CA 1.679 56.995 55.300 0.028 0.000 1.114 293 M CB -0.471 32.275 32.600 0.244 0.000 1.361 293 M HN 0.241 nan 8.290 nan 0.000 0.408 294 N N -0.039 118.651 118.700 -0.016 0.000 2.120 294 N HA -0.159 4.593 4.740 0.021 0.000 0.188 294 N C 1.700 177.161 175.510 -0.082 0.000 1.024 294 N CA 1.145 54.182 53.050 -0.022 0.000 0.852 294 N CB -0.428 38.055 38.487 -0.007 0.000 1.003 294 N HN 0.373 nan 8.380 nan 0.000 0.424 295 Q N 0.847 120.571 119.800 -0.128 0.000 2.124 295 Q HA -0.041 4.312 4.340 0.021 0.000 0.202 295 Q C 1.336 177.209 176.000 -0.212 0.000 0.977 295 Q CA 1.164 56.875 55.803 -0.153 0.000 0.850 295 Q CB -0.135 28.501 28.738 -0.171 0.000 0.901 295 Q HN 0.401 nan 8.270 nan 0.000 0.429 296 K N -0.900 119.300 120.400 -0.334 0.000 2.444 296 K HA 0.118 4.450 4.320 0.021 0.000 0.193 296 K C 0.728 177.044 176.600 -0.473 0.000 1.024 296 K CA 0.474 56.439 56.287 -0.537 0.000 1.077 296 K CB 0.365 32.277 32.500 -0.981 0.000 0.833 296 K HN 0.315 nan 8.250 nan 0.000 0.517 297 G N 1.185 109.861 108.800 -0.206 0.000 2.221 297 G HA2 -0.258 3.715 3.960 0.021 0.000 0.265 297 G HA3 -0.258 3.715 3.960 0.021 0.000 0.265 297 G C -0.680 174.318 174.900 0.164 0.000 1.041 297 G CA -0.099 44.987 45.100 -0.024 0.000 0.807 297 G HN 0.148 nan 8.290 nan 0.000 0.502 298 Y N -0.321 120.035 120.300 0.093 0.000 2.330 298 Y HA 0.510 5.072 4.550 0.020 0.000 0.336 298 Y C 1.337 177.329 175.900 0.153 0.000 1.036 298 Y CA -1.329 56.870 58.100 0.165 0.000 1.125 298 Y CB 1.542 40.167 38.460 0.274 0.000 1.194 298 Y HN 0.269 nan 8.280 nan 0.000 0.469 299 Q N 1.249 121.222 119.800 0.288 0.000 2.350 299 Q HA 0.159 4.511 4.340 0.021 0.000 0.225 299 Q C -0.140 175.954 176.000 0.157 0.000 0.878 299 Q CA 0.200 56.114 55.803 0.186 0.000 0.935 299 Q CB 0.858 29.674 28.738 0.129 0.000 1.099 299 Q HN 0.648 nan 8.270 nan 0.000 0.527 300 S N -1.573 114.217 115.700 0.149 0.000 2.564 300 S HA 0.391 4.874 4.470 0.021 0.000 0.274 300 S C 0.534 175.133 174.600 -0.002 0.000 1.124 300 S CA -0.714 57.530 58.200 0.072 0.000 0.869 300 S CB 0.945 64.153 63.200 0.013 0.000 1.105 300 S HN 0.137 nan 8.310 nan 0.000 0.472 301 I N 1.503 122.008 120.570 -0.109 0.000 2.335 301 I HA -0.162 4.021 4.170 0.021 0.000 0.251 301 I C 2.706 178.454 176.117 -0.615 0.000 1.129 301 I CA 1.625 62.639 61.300 -0.477 0.000 1.402 301 I CB -0.534 37.279 38.000 -0.310 0.000 1.069 301 I HN 0.889 nan 8.210 nan 0.000 0.424 302 A N 0.073 122.707 122.820 -0.310 0.000 2.172 302 A HA -0.187 4.145 4.320 0.021 0.000 0.216 302 A C 1.728 179.174 177.584 -0.230 0.000 1.154 302 A CA 1.441 53.338 52.037 -0.234 0.000 0.701 302 A CB -0.456 18.465 19.000 -0.132 0.000 0.789 302 A HN 0.335 nan 8.150 nan 0.000 0.465 303 D N -0.740 119.500 120.400 -0.266 0.000 2.264 303 D HA -0.079 4.573 4.640 0.021 0.000 0.208 303 D C 0.970 177.057 176.300 -0.356 0.000 0.966 303 D CA 1.488 55.312 54.000 -0.293 0.000 0.864 303 D CB -0.137 40.430 40.800 -0.389 0.000 0.933 303 D HN 0.770 nan 8.370 nan 0.000 0.499 304 F N -2.403 117.310 119.950 -0.395 0.000 2.915 304 F HA 0.219 4.759 4.527 0.020 0.000 0.347 304 F C 0.365 176.037 175.800 -0.214 0.000 1.104 304 F CA -0.827 56.992 58.000 -0.302 0.000 1.126 304 F CB -0.845 37.976 39.000 -0.298 0.000 1.145 304 F HN -0.172 nan 8.300 nan 0.000 0.541 305 H N 2.369 121.064 119.070 -0.626 0.000 3.107 305 H HA 0.298 4.868 4.556 0.023 0.000 0.301 305 H C 1.379 176.537 175.328 -0.282 0.000 0.981 305 H CA 1.678 57.444 56.048 -0.471 0.000 1.443 305 H CB 0.718 30.238 29.762 -0.403 0.000 1.479 305 H HN 0.735 nan 8.280 nan 0.000 0.564 306 G N 5.057 113.314 108.800 -0.906 0.000 2.168 306 G HA2 -0.298 3.674 3.960 0.021 0.000 0.263 306 G HA3 -0.298 3.674 3.960 0.021 0.000 0.263 306 G C 0.888 175.646 174.900 -0.235 0.000 0.977 306 G CA 0.543 45.183 45.100 -0.767 0.000 0.659 306 G HN 0.668 nan 8.290 nan 0.000 0.533 307 K N -0.338 119.966 120.400 -0.159 0.000 2.500 307 K HA 0.299 4.631 4.320 0.021 0.000 0.206 307 K C 0.870 177.458 176.600 -0.020 0.000 1.034 307 K CA -0.615 55.649 56.287 -0.037 0.000 1.179 307 K CB 0.348 32.851 32.500 0.004 0.000 0.884 307 K HN 0.350 nan 8.250 nan 0.000 0.493 308 L N 2.367 123.554 121.223 -0.061 0.000 2.667 308 L HA -0.083 4.270 4.340 0.021 0.000 0.278 308 L C -0.319 176.550 176.870 -0.001 0.000 1.217 308 L CA 0.962 55.779 54.840 -0.038 0.000 0.935 308 L CB -0.003 42.018 42.059 -0.063 0.000 1.193 308 L HN -0.029 nan 8.230 nan 0.000 0.493 309 K N 3.871 124.279 120.400 0.014 0.000 2.227 309 K HA 0.346 4.678 4.320 0.021 0.000 0.280 309 K C 0.116 176.725 176.600 0.015 0.000 1.041 309 K CA -0.468 55.832 56.287 0.022 0.000 0.905 309 K CB 0.890 33.411 32.500 0.034 0.000 1.068 309 K HN 0.739 nan 8.250 nan 0.000 0.470 310 S N 2.380 118.087 115.700 0.013 0.000 2.614 310 S HA 0.251 4.734 4.470 0.021 0.000 0.265 310 S C 0.530 175.138 174.600 0.013 0.000 1.303 310 S CA -0.680 57.526 58.200 0.010 0.000 1.000 310 S CB 0.524 63.728 63.200 0.006 0.000 0.935 310 S HN 0.350 nan 8.310 nan 0.000 0.551 311 L N 0.000 121.230 121.223 0.011 0.000 2.949 311 L HA 0.000 4.352 4.340 0.021 0.000 0.249 311 L CA 0.000 54.847 54.840 0.012 0.000 0.813 311 L CB 0.000 42.066 42.059 0.011 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502