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 1jue_1_A 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 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.684 32.600 0.141 0.000 1.302 2 L N 1.645 122.938 121.223 0.118 0.000 2.611 2 L HA 0.185 4.524 4.340 -0.002 0.000 0.229 2 L C 0.156 177.065 176.870 0.065 0.000 1.137 2 L CA -0.170 54.732 54.840 0.102 0.000 0.901 2 L CB -1.233 40.909 42.059 0.139 0.000 1.098 2 L HN 0.418 nan 8.230 nan 0.000 0.456 3 N N 0.179 118.917 118.700 0.065 0.000 2.292 3 N HA 0.006 4.745 4.740 -0.002 0.000 0.258 3 N C -0.384 175.153 175.510 0.044 0.000 1.261 3 N CA 0.345 53.431 53.050 0.060 0.000 0.845 3 N CB 0.295 38.810 38.487 0.046 0.000 1.064 3 N HN -0.087 nan 8.380 nan 0.000 0.471 4 T N 1.349 115.954 114.554 0.085 0.000 2.893 4 T HA 0.395 4.744 4.350 -0.002 0.000 0.293 4 T C -0.661 174.150 174.700 0.186 0.000 1.027 4 T CA -0.690 61.465 62.100 0.091 0.000 0.988 4 T CB 1.645 70.549 68.868 0.060 0.000 1.043 4 T HN 0.513 nan 8.240 nan 0.000 0.461 5 T N 3.171 117.812 114.554 0.146 0.000 2.770 5 T HA 0.680 5.029 4.350 -0.002 0.000 0.283 5 T C -1.356 173.519 174.700 0.292 0.000 0.988 5 T CA -0.432 61.772 62.100 0.173 0.000 0.957 5 T CB 0.264 69.168 68.868 0.058 0.000 0.930 5 T HN 0.473 nan 8.240 nan 0.000 0.443 6 F N 2.279 122.366 119.950 0.229 0.000 2.596 6 F HA 0.535 5.061 4.527 -0.002 0.000 0.311 6 F C 0.158 176.106 175.800 0.246 0.000 1.116 6 F CA -0.487 57.642 58.000 0.215 0.000 0.957 6 F CB 1.208 40.327 39.000 0.198 0.000 1.250 6 F HN 0.788 nan 8.300 nan 0.000 0.444 7 A N 4.591 127.097 122.820 -0.522 0.000 2.783 7 A HA -0.292 4.027 4.320 -0.002 0.000 0.292 7 A C 1.041 178.562 177.584 -0.105 0.000 1.495 7 A CA 1.303 53.137 52.037 -0.338 0.000 0.787 7 A CB -2.216 16.608 19.000 -0.294 0.000 1.017 7 A HN 1.325 nan 8.150 nan 0.000 0.516 8 N N -3.609 115.049 118.700 -0.070 0.000 2.753 8 N HA -0.224 4.515 4.740 -0.002 0.000 0.251 8 N C 0.109 175.583 175.510 -0.059 0.000 1.097 8 N CA 1.564 54.583 53.050 -0.053 0.000 0.786 8 N CB -1.217 37.229 38.487 -0.068 0.000 1.137 8 N HN 2.043 nan 8.380 nan 0.000 0.566 9 A N 0.046 122.846 122.820 -0.033 0.000 2.384 9 A HA 0.708 5.027 4.320 -0.002 0.000 0.312 9 A C -0.266 177.161 177.584 -0.261 0.000 1.113 9 A CA -0.597 51.330 52.037 -0.183 0.000 0.779 9 A CB 1.507 20.345 19.000 -0.271 0.000 1.307 9 A HN 0.043 nan 8.150 nan 0.000 0.436 10 K N 0.768 120.923 120.400 -0.409 0.000 2.185 10 K HA 0.623 4.942 4.320 -0.002 0.000 0.269 10 K C -1.683 174.585 176.600 -0.553 0.000 0.987 10 K CA 0.132 56.235 56.287 -0.306 0.000 0.865 10 K CB 0.950 33.355 32.500 -0.159 0.000 1.090 10 K HN 0.511 nan 8.250 nan 0.000 0.450 11 F N -0.335 119.642 119.950 0.045 0.000 2.551 11 F HA 0.323 4.849 4.527 -0.001 0.000 0.316 11 F C 1.208 177.023 175.800 0.024 0.000 1.089 11 F CA -0.886 57.138 58.000 0.041 0.000 0.915 11 F CB 1.729 40.752 39.000 0.038 0.000 1.186 11 F HN 0.595 nan 8.300 nan 0.000 0.456 12 A N 2.214 125.155 122.820 0.201 0.000 1.969 12 A HA -0.012 4.308 4.320 -0.002 0.000 0.218 12 A C 0.313 177.975 177.584 0.131 0.000 1.169 12 A CA 1.881 53.996 52.037 0.130 0.000 0.635 12 A CB -0.893 18.173 19.000 0.109 0.000 0.810 12 A HN 0.887 nan 8.150 nan 0.000 0.445 13 N N -3.766 115.019 118.700 0.141 0.000 2.927 13 N HA 0.369 5.108 4.740 -0.002 0.000 0.248 13 N C -2.800 172.692 175.510 -0.030 0.000 1.443 13 N CA -1.134 51.969 53.050 0.089 0.000 0.870 13 N CB 0.992 39.595 38.487 0.192 0.000 1.444 13 N HN -0.188 nan 8.380 nan 0.000 0.519 14 P HA 0.122 nan 4.420 nan 0.000 0.245 14 P C -0.620 176.393 177.300 -0.479 0.000 1.206 14 P CA 0.369 63.216 63.100 -0.422 0.000 0.781 14 P CB 0.011 31.417 31.700 -0.490 0.000 0.994 15 F N 1.171 121.066 119.950 -0.091 0.000 2.484 15 F HA 0.302 4.828 4.527 -0.002 0.000 0.360 15 F C 1.308 177.007 175.800 -0.169 0.000 1.101 15 F CA 0.433 58.409 58.000 -0.039 0.000 1.251 15 F CB 0.118 39.226 39.000 0.180 0.000 1.132 15 F HN -0.200 nan 8.300 nan 0.000 0.570 16 M N 2.419 122.078 119.600 0.097 0.000 2.664 16 M HA 0.316 4.795 4.480 -0.002 0.000 0.279 16 M C -0.786 175.633 176.300 0.198 0.000 1.275 16 M CA -1.189 54.068 55.300 -0.071 0.000 0.829 16 M CB 2.159 34.574 32.600 -0.310 0.000 1.727 16 M HN 0.548 nan 8.290 nan 0.000 0.459 17 N N 0.893 119.695 118.700 0.170 0.000 2.463 17 N HA 0.603 5.342 4.740 -0.002 0.000 0.270 17 N C -1.153 174.419 175.510 0.102 0.000 1.205 17 N CA -0.490 52.716 53.050 0.259 0.000 0.974 17 N CB 1.051 39.686 38.487 0.246 0.000 1.197 17 N HN 0.708 nan 8.380 nan 0.000 0.504 18 A N 0.327 123.206 122.820 0.099 0.000 2.310 18 A HA 0.335 4.654 4.320 -0.002 0.000 0.299 18 A C 0.447 178.077 177.584 0.077 0.000 1.147 18 A CA -0.669 51.404 52.037 0.060 0.000 0.818 18 A CB 0.263 19.302 19.000 0.065 0.000 1.096 18 A HN 0.750 nan 8.150 nan 0.000 0.495 19 S N 0.716 116.457 115.700 0.067 0.000 2.558 19 S HA 0.392 4.861 4.470 -0.002 0.000 0.291 19 S C 1.506 176.150 174.600 0.074 0.000 1.306 19 S CA 1.403 59.647 58.200 0.074 0.000 1.056 19 S CB 0.009 63.255 63.200 0.077 0.000 0.836 19 S HN 2.434 nan 8.310 nan 0.000 0.504 20 G N 2.524 111.364 108.800 0.066 0.000 2.258 20 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.233 20 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.233 20 G C -0.062 174.887 174.900 0.083 0.000 1.006 20 G CA 0.045 45.186 45.100 0.069 0.000 0.620 20 G HN 1.138 nan 8.290 nan 0.000 0.511 21 V N 0.297 120.273 119.914 0.102 0.000 2.384 21 V HA 0.639 4.758 4.120 -0.002 0.000 0.287 21 V C 0.730 176.910 176.094 0.144 0.000 1.020 21 V CA 0.340 62.709 62.300 0.114 0.000 0.850 21 V CB 1.105 33.017 31.823 0.148 0.000 0.987 21 V HN 0.665 nan 8.190 nan 0.000 0.436 22 H N 2.986 122.028 119.070 -0.047 0.000 2.770 22 H HA -0.218 4.337 4.556 -0.002 0.000 0.309 22 H C 0.641 175.971 175.328 0.003 0.000 1.206 22 H CA 0.967 56.988 56.048 -0.045 0.000 1.147 22 H CB -0.680 29.064 29.762 -0.029 0.000 1.422 22 H HN 1.006 nan 8.280 nan 0.000 0.420 23 C N -2.119 117.218 119.300 0.062 0.000 3.680 23 C HA 0.359 4.818 4.460 -0.002 0.000 0.301 23 C C 1.675 176.720 174.990 0.092 0.000 2.566 23 C CA -0.183 58.891 59.018 0.093 0.000 1.614 23 C CB -1.102 26.715 27.740 0.127 0.000 3.388 23 C HN 0.543 nan 8.230 nan 0.000 0.384 24 M N 3.445 123.079 119.600 0.056 0.000 2.193 24 M HA 0.166 4.646 4.480 -0.002 0.000 0.265 24 M C 1.132 177.547 176.300 0.192 0.000 1.071 24 M CA 2.386 57.759 55.300 0.120 0.000 1.140 24 M CB -0.129 32.482 32.600 0.018 0.000 1.369 24 M HN 0.644 nan 8.290 nan 0.000 0.423 25 T N -2.721 111.878 114.554 0.075 0.000 2.949 25 T HA 0.438 4.787 4.350 -0.002 0.000 0.287 25 T C 1.200 175.904 174.700 0.006 0.000 1.034 25 T CA -0.758 61.392 62.100 0.083 0.000 1.018 25 T CB 0.711 69.577 68.868 -0.003 0.000 1.135 25 T HN 0.235 nan 8.240 nan 0.000 0.532 26 I N 0.291 120.841 120.570 -0.032 0.000 2.286 26 I HA -0.125 4.044 4.170 -0.002 0.000 0.248 26 I C 2.820 178.840 176.117 -0.161 0.000 1.115 26 I CA 1.601 62.713 61.300 -0.314 0.000 1.392 26 I CB -0.297 37.559 38.000 -0.239 0.000 1.065 26 I HN 0.882 nan 8.210 nan 0.000 0.418 27 E N 1.010 121.172 120.200 -0.064 0.000 2.077 27 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 27 E C 1.669 178.245 176.600 -0.040 0.000 0.989 27 E CA 1.556 57.933 56.400 -0.040 0.000 0.800 27 E CB 0.115 29.796 29.700 -0.032 0.000 0.746 27 E HN 0.403 nan 8.360 nan 0.000 0.452 28 D N 0.461 120.823 120.400 -0.064 0.000 2.097 28 D HA -0.167 4.472 4.640 -0.002 0.000 0.195 28 D C 2.149 178.471 176.300 0.036 0.000 0.989 28 D CA 0.926 54.900 54.000 -0.045 0.000 0.827 28 D CB -0.265 40.464 40.800 -0.118 0.000 0.966 28 D HN 0.268 nan 8.370 nan 0.000 0.456 29 L N 0.935 122.128 121.223 -0.049 0.000 2.083 29 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 29 L C 2.375 179.138 176.870 -0.178 0.000 1.083 29 L CA 0.984 55.770 54.840 -0.089 0.000 0.752 29 L CB -0.301 41.681 42.059 -0.128 0.000 0.899 29 L HN -0.066 nan 8.230 nan 0.000 0.433 30 E N 0.134 120.291 120.200 -0.070 0.000 2.204 30 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 30 E C 2.036 178.590 176.600 -0.078 0.000 0.989 30 E CA 0.874 57.254 56.400 -0.033 0.000 0.824 30 E CB 0.043 29.759 29.700 0.026 0.000 0.756 30 E HN 0.544 nan 8.360 nan 0.000 0.477 31 E N 0.222 120.395 120.200 -0.045 0.000 2.107 31 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 31 E C 2.183 178.717 176.600 -0.110 0.000 0.982 31 E CA 0.392 56.782 56.400 -0.017 0.000 0.809 31 E CB 0.077 29.854 29.700 0.129 0.000 0.756 31 E HN 0.181 nan 8.360 nan 0.000 0.459 32 L N 0.765 121.868 121.223 -0.201 0.000 2.109 32 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 32 L C 2.568 179.159 176.870 -0.466 0.000 1.086 32 L CA 0.971 55.610 54.840 -0.335 0.000 0.760 32 L CB -0.287 41.541 42.059 -0.385 0.000 0.910 32 L HN 0.043 nan 8.230 nan 0.000 0.437 33 K N 0.707 120.758 120.400 -0.582 0.000 2.097 33 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 33 K C 2.043 178.567 176.600 -0.128 0.000 1.049 33 K CA 1.369 57.450 56.287 -0.344 0.000 0.933 33 K CB -0.038 32.356 32.500 -0.177 0.000 0.717 33 K HN 0.258 nan 8.250 nan 0.000 0.442 34 A N 0.969 123.724 122.820 -0.109 0.000 2.066 34 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 34 A C 1.274 178.831 177.584 -0.044 0.000 1.157 34 A CA 0.934 52.941 52.037 -0.049 0.000 0.670 34 A CB -0.431 18.550 19.000 -0.031 0.000 0.804 34 A HN 0.532 nan 8.150 nan 0.000 0.453 35 S N -1.080 114.575 115.700 -0.074 0.000 2.633 35 S HA 0.175 4.644 4.470 -0.002 0.000 0.257 35 S C 0.602 175.172 174.600 -0.049 0.000 1.265 35 S CA -0.266 57.913 58.200 -0.035 0.000 0.980 35 S CB 0.284 63.484 63.200 0.000 0.000 1.017 35 S HN 0.311 nan 8.310 nan 0.000 0.577 36 Q N 0.049 119.851 119.800 0.003 0.000 2.365 36 Q HA 0.328 4.667 4.340 -0.002 0.000 0.203 36 Q C 0.652 176.603 176.000 -0.082 0.000 0.929 36 Q CA 0.251 56.061 55.803 0.011 0.000 0.948 36 Q CB -0.623 28.164 28.738 0.082 0.000 1.043 36 Q HN 0.775 nan 8.270 nan 0.000 0.505 37 A N 0.186 122.754 122.820 -0.421 0.000 2.540 37 A HA 0.310 4.629 4.320 -0.002 0.000 0.239 37 A C 1.493 178.950 177.584 -0.211 0.000 1.061 37 A CA 0.622 52.222 52.037 -0.728 0.000 0.758 37 A CB 0.248 18.420 19.000 -1.380 0.000 0.991 37 A HN 0.354 nan 8.150 nan 0.000 0.502 38 G N 1.180 109.934 108.800 -0.077 0.000 2.422 38 G HA2 0.366 4.326 3.960 -0.002 0.000 0.218 38 G HA3 0.366 4.326 3.960 -0.002 0.000 0.218 38 G C 0.598 175.573 174.900 0.126 0.000 1.140 38 G CA 1.440 46.575 45.100 0.059 0.000 0.775 38 G HN 1.775 nan 8.290 nan 0.000 0.545 39 A N -1.634 121.175 122.820 -0.019 0.000 2.586 39 A HA 0.726 5.045 4.320 -0.002 0.000 0.290 39 A C -1.465 176.140 177.584 0.035 0.000 1.086 39 A CA -0.710 51.364 52.037 0.063 0.000 0.665 39 A CB 0.799 19.717 19.000 -0.136 0.000 1.279 39 A HN 0.836 nan 8.150 nan 0.000 0.423 40 Y N -1.647 118.628 120.300 -0.041 0.000 2.625 40 Y HA 0.855 5.404 4.550 -0.002 0.000 0.338 40 Y C -1.032 174.907 175.900 0.065 0.000 1.123 40 Y CA -1.480 56.589 58.100 -0.051 0.000 1.046 40 Y CB 1.202 39.660 38.460 -0.004 0.000 1.299 40 Y HN 0.870 nan 8.280 nan 0.000 0.464 41 I N 2.107 122.768 120.570 0.151 0.000 2.730 41 I HA 0.565 4.734 4.170 -0.002 0.000 0.298 41 I C -0.292 175.936 176.117 0.185 0.000 1.089 41 I CA -0.769 60.630 61.300 0.164 0.000 1.041 41 I CB 2.439 40.497 38.000 0.096 0.000 1.235 41 I HN 1.026 nan 8.210 nan 0.000 0.423 42 T N 2.368 117.006 114.554 0.140 0.000 2.828 42 T HA 0.278 4.627 4.350 -0.002 0.000 0.290 42 T C -0.036 174.618 174.700 -0.076 0.000 1.019 42 T CA -0.615 61.486 62.100 0.001 0.000 1.031 42 T CB 1.010 69.760 68.868 -0.197 0.000 1.001 42 T HN 0.575 nan 8.240 nan 0.000 0.531 43 K N 1.454 121.726 120.400 -0.214 0.000 2.436 43 K HA 0.178 4.497 4.320 -0.002 0.000 0.275 43 K C -0.016 176.451 176.600 -0.221 0.000 0.999 43 K CA 0.113 56.301 56.287 -0.165 0.000 0.980 43 K CB -0.085 32.341 32.500 -0.124 0.000 0.919 43 K HN 0.616 nan 8.250 nan 0.000 0.484 44 S N 2.653 118.320 115.700 -0.056 0.000 2.544 44 S HA 0.065 4.534 4.470 -0.002 0.000 0.290 44 S C -0.347 174.252 174.600 -0.002 0.000 1.276 44 S CA -0.054 58.145 58.200 -0.002 0.000 1.075 44 S CB -0.183 63.033 63.200 0.027 0.000 0.849 44 S HN 0.715 nan 8.310 nan 0.000 0.494 45 S N 2.355 118.100 115.700 0.075 0.000 2.664 45 S HA 0.831 5.300 4.470 -0.002 0.000 0.304 45 S C -0.106 174.612 174.600 0.196 0.000 1.099 45 S CA -0.892 57.425 58.200 0.195 0.000 1.003 45 S CB 1.603 65.052 63.200 0.414 0.000 1.092 45 S HN 0.702 nan 8.310 nan 0.000 0.525 46 T N -0.948 113.731 114.554 0.209 0.000 2.940 46 T HA 0.530 4.879 4.350 -0.002 0.000 0.288 46 T C 1.148 175.954 174.700 0.177 0.000 1.045 46 T CA -1.077 61.103 62.100 0.134 0.000 1.018 46 T CB 0.644 69.564 68.868 0.087 0.000 1.151 46 T HN 0.463 nan 8.240 nan 0.000 0.529 47 L N -0.309 120.966 121.223 0.086 0.000 2.042 47 L HA 0.010 4.349 4.340 -0.002 0.000 0.210 47 L C 1.065 178.016 176.870 0.136 0.000 1.076 47 L CA 1.473 56.366 54.840 0.087 0.000 0.749 47 L CB -0.146 41.910 42.059 -0.006 0.000 0.893 47 L HN 0.668 nan 8.230 nan 0.000 0.432 48 E N -0.272 119.987 120.200 0.098 0.000 2.235 48 E HA 0.204 4.553 4.350 -0.002 0.000 0.265 48 E C -0.667 175.985 176.600 0.087 0.000 0.940 48 E CA -0.697 55.754 56.400 0.086 0.000 0.819 48 E CB 1.567 31.297 29.700 0.051 0.000 1.206 48 E HN -0.031 nan 8.360 nan 0.000 0.409 49 K N 1.692 122.130 120.400 0.063 0.000 2.485 49 K HA 0.021 4.340 4.320 -0.002 0.000 0.277 49 K C -0.363 176.257 176.600 0.034 0.000 0.990 49 K CA 0.488 56.798 56.287 0.038 0.000 0.994 49 K CB 0.512 33.006 32.500 -0.010 0.000 0.906 49 K HN 0.344 nan 8.250 nan 0.000 0.488 50 R N 2.595 123.116 120.500 0.035 0.000 2.628 50 R HA 0.057 4.396 4.340 -0.002 0.000 0.288 50 R C 0.284 176.594 176.300 0.018 0.000 0.980 50 R CA -0.514 55.605 56.100 0.030 0.000 0.891 50 R CB 1.587 31.914 30.300 0.044 0.000 1.188 50 R HN 0.788 nan 8.270 nan 0.000 0.450 51 E N 1.713 121.921 120.200 0.012 0.000 2.230 51 E HA 0.030 4.379 4.350 -0.002 0.000 0.192 51 E C 0.575 177.185 176.600 0.017 0.000 0.987 51 E CA 0.889 57.293 56.400 0.008 0.000 0.841 51 E CB 0.240 29.943 29.700 0.005 0.000 0.783 51 E HN 0.846 nan 8.360 nan 0.000 0.481 52 G N 0.422 109.236 108.800 0.024 0.000 2.627 52 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.214 52 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.214 52 G C -0.721 174.197 174.900 0.030 0.000 1.331 52 G CA -0.262 44.856 45.100 0.031 0.000 0.891 52 G HN 0.257 nan 8.290 nan 0.000 0.539 53 N N 1.157 119.879 118.700 0.037 0.000 2.408 53 N HA 0.577 5.316 4.740 -0.002 0.000 0.260 53 N C -2.283 173.249 175.510 0.036 0.000 1.242 53 N CA -0.887 52.185 53.050 0.036 0.000 0.959 53 N CB 0.215 38.727 38.487 0.043 0.000 1.201 53 N HN 0.355 nan 8.380 nan 0.000 0.511 54 P HA 0.140 nan 4.420 nan 0.000 0.269 54 P C -0.377 176.946 177.300 0.039 0.000 1.215 54 P CA -0.187 62.932 63.100 0.032 0.000 0.780 54 P CB 0.574 32.291 31.700 0.028 0.000 0.898 55 L N 3.914 125.159 121.223 0.038 0.000 2.379 55 L HA 0.473 4.812 4.340 -0.002 0.000 0.269 55 L C -1.810 175.085 176.870 0.041 0.000 1.084 55 L CA -1.576 53.291 54.840 0.045 0.000 0.802 55 L CB -0.176 41.909 42.059 0.043 0.000 1.175 55 L HN 0.357 nan 8.230 nan 0.000 0.448 56 P HA 0.233 nan 4.420 nan 0.000 0.275 56 P C -0.668 176.667 177.300 0.059 0.000 1.227 56 P CA -0.415 62.718 63.100 0.055 0.000 0.781 56 P CB 0.727 32.456 31.700 0.048 0.000 0.906 57 R N 1.334 121.884 120.500 0.083 0.000 2.531 57 R HA 0.242 4.581 4.340 -0.002 0.000 0.316 57 R C -0.708 175.665 176.300 0.122 0.000 0.955 57 R CA -0.413 55.740 56.100 0.088 0.000 1.120 57 R CB 0.285 30.639 30.300 0.090 0.000 1.361 57 R HN 0.423 nan 8.270 nan 0.000 0.534 58 Y N 0.526 120.824 120.300 -0.003 0.000 2.441 58 Y HA 0.535 5.085 4.550 -0.001 0.000 0.334 58 Y C -1.791 174.073 175.900 -0.060 0.000 1.061 58 Y CA -0.995 57.078 58.100 -0.045 0.000 1.032 58 Y CB 2.230 40.659 38.460 -0.051 0.000 1.266 58 Y HN -0.154 nan 8.280 nan 0.000 0.441 59 V N 5.481 124.901 119.914 -0.824 0.000 2.733 59 V HA 0.290 4.410 4.120 -0.002 0.000 0.306 59 V C -1.067 174.599 176.094 -0.715 0.000 1.084 59 V CA -1.071 60.915 62.300 -0.523 0.000 0.905 59 V CB 1.989 33.630 31.823 -0.304 0.000 1.010 59 V HN 0.740 nan 8.190 nan 0.000 0.424 60 D N 4.311 124.501 120.400 -0.349 0.000 2.351 60 D HA 0.520 5.160 4.640 -0.002 0.000 0.251 60 D C -0.425 175.712 176.300 -0.271 0.000 1.137 60 D CA 0.245 54.111 54.000 -0.224 0.000 0.879 60 D CB 1.741 42.537 40.800 -0.007 0.000 1.181 60 D HN 0.293 nan 8.370 nan 0.000 0.448 61 L N 1.166 122.228 121.223 -0.267 0.000 2.323 61 L HA 0.259 4.598 4.340 -0.002 0.000 0.265 61 L C 1.795 178.558 176.870 -0.179 0.000 1.012 61 L CA -0.801 53.852 54.840 -0.311 0.000 0.820 61 L CB 1.992 43.840 42.059 -0.351 0.000 1.334 61 L HN 0.390 nan 8.230 nan 0.000 0.427 62 E N 1.326 121.437 120.200 -0.148 0.000 2.097 62 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 62 E C 1.124 177.616 176.600 -0.180 0.000 1.000 62 E CA 1.548 57.880 56.400 -0.113 0.000 0.804 62 E CB 0.109 29.772 29.700 -0.061 0.000 0.740 62 E HN 0.577 nan 8.360 nan 0.000 0.454 63 L N -0.495 120.534 121.223 -0.323 0.000 2.741 63 L HA 0.379 4.718 4.340 -0.002 0.000 0.237 63 L C 0.900 177.458 176.870 -0.520 0.000 1.178 63 L CA 0.070 54.562 54.840 -0.580 0.000 0.973 63 L CB 0.735 42.123 42.059 -1.119 0.000 1.255 63 L HN 0.336 nan 8.230 nan 0.000 0.498 64 G N -0.163 108.522 108.800 -0.192 0.000 2.451 64 G HA2 0.100 4.059 3.960 -0.002 0.000 0.083 64 G HA3 0.100 4.059 3.960 -0.002 0.000 0.083 64 G C -0.980 173.915 174.900 -0.008 0.000 1.107 64 G CA 0.215 45.315 45.100 -0.002 0.000 1.117 64 G HN 0.210 nan 8.290 nan 0.000 0.454 65 S N -1.152 114.560 115.700 0.020 0.000 2.588 65 S HA 0.773 5.242 4.470 -0.002 0.000 0.269 65 S C -1.348 173.130 174.600 -0.202 0.000 1.157 65 S CA -0.071 58.008 58.200 -0.203 0.000 0.824 65 S CB 1.949 65.009 63.200 -0.232 0.000 1.126 65 S HN 1.866 nan 8.310 nan 0.000 0.464 66 I N 1.681 122.028 120.570 -0.371 0.000 2.686 66 I HA 0.761 4.930 4.170 -0.002 0.000 0.295 66 I C -1.946 174.006 176.117 -0.275 0.000 1.114 66 I CA -0.524 60.632 61.300 -0.241 0.000 1.038 66 I CB 1.952 39.838 38.000 -0.191 0.000 1.238 66 I HN 1.145 nan 8.210 nan 0.000 0.420 67 N N 3.130 121.769 118.700 -0.101 0.000 2.710 67 N HA 0.439 5.179 4.740 -0.002 0.000 0.257 67 N C -1.770 173.766 175.510 0.043 0.000 1.327 67 N CA -0.670 52.373 53.050 -0.011 0.000 0.861 67 N CB 2.121 40.683 38.487 0.126 0.000 1.532 67 N HN 0.281 nan 8.380 nan 0.000 0.499 68 S N 1.089 116.829 115.700 0.068 0.000 2.512 68 S HA 0.219 4.688 4.470 -0.002 0.000 0.161 68 S C 0.411 175.057 174.600 0.076 0.000 1.383 68 S CA -0.597 57.645 58.200 0.070 0.000 1.248 68 S CB -0.303 62.938 63.200 0.069 0.000 1.488 68 S HN 0.575 nan 8.310 nan 0.000 0.382 69 M N 1.295 120.948 119.600 0.089 0.000 2.108 69 M HA 0.096 4.575 4.480 -0.002 0.000 0.261 69 M C 1.896 178.234 176.300 0.063 0.000 1.066 69 M CA 1.919 57.270 55.300 0.085 0.000 1.107 69 M CB -1.729 30.926 32.600 0.091 0.000 1.356 69 M HN 0.982 nan 8.290 nan 0.000 0.406 70 G N 0.407 109.240 108.800 0.056 0.000 2.149 70 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.235 70 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.235 70 G C 0.311 175.236 174.900 0.042 0.000 1.018 70 G CA 0.112 45.239 45.100 0.044 0.000 0.728 70 G HN 0.510 nan 8.290 nan 0.000 0.508 71 L N -1.674 119.577 121.223 0.047 0.000 3.677 71 L HA -0.122 4.217 4.340 -0.002 0.000 0.464 71 L C -1.448 175.454 176.870 0.053 0.000 1.278 71 L CA 0.567 55.436 54.840 0.048 0.000 0.806 71 L CB -1.166 40.919 42.059 0.043 0.000 1.610 71 L HN 0.412 nan 8.230 nan 0.000 0.867 72 P HA 0.222 nan 4.420 nan 0.000 0.276 72 P C -0.706 176.634 177.300 0.066 0.000 1.235 72 P CA 0.149 63.277 63.100 0.047 0.000 0.772 72 P CB 1.303 33.024 31.700 0.036 0.000 0.871 73 N N 1.235 119.985 118.700 0.082 0.000 2.961 73 N HA 0.193 4.932 4.740 -0.002 0.000 0.245 73 N C -0.240 175.336 175.510 0.110 0.000 1.404 73 N CA -0.921 52.228 53.050 0.167 0.000 0.880 73 N CB 0.305 38.932 38.487 0.233 0.000 1.461 73 N HN 0.046 nan 8.380 nan 0.000 0.510 74 L N 0.366 121.627 121.223 0.064 0.000 2.612 74 L HA 0.422 4.761 4.340 -0.002 0.000 0.230 74 L C 0.776 177.564 176.870 -0.136 0.000 1.140 74 L CA 0.472 55.135 54.840 -0.295 0.000 0.896 74 L CB -1.166 40.256 42.059 -1.061 0.000 1.065 74 L HN 0.995 nan 8.230 nan 0.000 0.447 75 G N -0.829 108.071 108.800 0.166 0.000 2.719 75 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.686 75 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.686 75 G C -0.081 175.061 174.900 0.403 0.000 1.201 75 G CA -0.263 44.982 45.100 0.242 0.000 0.768 75 G HN 0.019 nan 8.290 nan 0.000 0.629 76 F N 1.116 121.247 119.950 0.302 0.000 2.065 76 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 76 F C 2.298 178.299 175.800 0.335 0.000 1.112 76 F CA 2.765 60.990 58.000 0.374 0.000 1.212 76 F CB 0.011 39.141 39.000 0.217 0.000 0.975 76 F HN 0.527 nan 8.300 nan 0.000 0.476 77 D N -0.945 119.596 120.400 0.234 0.000 2.149 77 D HA -0.260 4.379 4.640 -0.002 0.000 0.198 77 D C 1.999 178.287 176.300 -0.020 0.000 0.990 77 D CA 1.646 55.689 54.000 0.072 0.000 0.839 77 D CB -0.800 40.090 40.800 0.150 0.000 0.948 77 D HN 0.486 nan 8.370 nan 0.000 0.460 78 Y N 0.501 120.704 120.300 -0.163 0.000 2.114 78 Y HA -0.316 4.233 4.550 -0.002 0.000 0.284 78 Y C 2.058 177.731 175.900 -0.378 0.000 1.143 78 Y CA 1.634 59.549 58.100 -0.309 0.000 1.135 78 Y CB -0.509 37.658 38.460 -0.488 0.000 0.980 78 Y HN -0.060 nan 8.280 nan 0.000 0.499 79 Y N -0.841 119.426 120.300 -0.055 0.000 2.200 79 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 79 Y C 2.291 177.857 175.900 -0.556 0.000 1.137 79 Y CA 1.270 59.170 58.100 -0.332 0.000 1.163 79 Y CB -1.007 37.220 38.460 -0.388 0.000 0.988 79 Y HN 0.246 nan 8.280 nan 0.000 0.518 80 L N 0.436 121.420 121.223 -0.399 0.000 2.017 80 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 80 L C 1.652 178.390 176.870 -0.219 0.000 1.073 80 L CA 1.969 56.600 54.840 -0.350 0.000 0.745 80 L CB -0.861 40.955 42.059 -0.405 0.000 0.894 80 L HN 0.062 nan 8.230 nan 0.000 0.432 81 D N -1.587 118.704 120.400 -0.182 0.000 2.123 81 D HA -0.269 4.370 4.640 -0.002 0.000 0.196 81 D C 1.983 178.198 176.300 -0.142 0.000 0.992 81 D CA 1.757 55.679 54.000 -0.130 0.000 0.833 81 D CB -0.337 40.392 40.800 -0.118 0.000 0.954 81 D HN 0.542 nan 8.370 nan 0.000 0.455 82 Y N 1.494 121.604 120.300 -0.316 0.000 2.133 82 Y HA -0.218 4.331 4.550 -0.001 0.000 0.287 82 Y C 2.214 178.020 175.900 -0.157 0.000 1.134 82 Y CA 1.765 59.700 58.100 -0.274 0.000 1.133 82 Y CB -0.484 37.753 38.460 -0.372 0.000 0.987 82 Y HN -0.050 nan 8.280 nan 0.000 0.502 83 V N -0.952 118.773 119.914 -0.315 0.000 2.490 83 V HA -0.240 3.879 4.120 -0.002 0.000 0.250 83 V C 2.185 178.197 176.094 -0.135 0.000 1.061 83 V CA 1.961 64.091 62.300 -0.285 0.000 1.064 83 V CB -1.153 30.556 31.823 -0.189 0.000 0.670 83 V HN 0.490 nan 8.190 nan 0.000 0.461 84 L N -0.335 120.832 121.223 -0.093 0.000 2.056 84 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 84 L C 2.897 179.728 176.870 -0.066 0.000 1.078 84 L CA 2.036 56.870 54.840 -0.010 0.000 0.749 84 L CB -0.543 41.518 42.059 0.004 0.000 0.901 84 L HN 0.298 nan 8.230 nan 0.000 0.433 85 K N -0.063 120.257 120.400 -0.134 0.000 2.062 85 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 85 K C 1.834 178.343 176.600 -0.152 0.000 1.051 85 K CA 1.666 57.877 56.287 -0.127 0.000 0.941 85 K CB -0.228 32.197 32.500 -0.126 0.000 0.719 85 K HN 0.251 nan 8.250 nan 0.000 0.440 86 N N 1.215 119.753 118.700 -0.270 0.000 2.188 86 N HA -0.225 4.514 4.740 -0.002 0.000 0.184 86 N C 1.989 177.430 175.510 -0.114 0.000 1.018 86 N CA 0.985 53.898 53.050 -0.228 0.000 0.858 86 N CB 0.087 38.335 38.487 -0.398 0.000 0.989 86 N HN 0.152 nan 8.380 nan 0.000 0.426 87 Q N 0.397 120.142 119.800 -0.092 0.000 2.112 87 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 87 Q C 1.454 177.431 176.000 -0.040 0.000 0.987 87 Q CA 1.591 57.369 55.803 -0.041 0.000 0.858 87 Q CB 0.020 28.759 28.738 0.001 0.000 0.905 87 Q HN 0.423 nan 8.270 nan 0.000 0.420 88 K N -0.047 120.328 120.400 -0.042 0.000 2.283 88 K HA -0.128 4.192 4.320 -0.002 0.000 0.202 88 K C 1.621 178.202 176.600 -0.031 0.000 1.048 88 K CA 1.218 57.486 56.287 -0.033 0.000 0.948 88 K CB 0.100 32.582 32.500 -0.030 0.000 0.742 88 K HN 0.379 nan 8.250 nan 0.000 0.458 89 E N 0.621 120.800 120.200 -0.035 0.000 2.385 89 E HA -0.008 4.341 4.350 -0.002 0.000 0.194 89 E C -0.201 176.389 176.600 -0.016 0.000 1.013 89 E CA -0.129 56.256 56.400 -0.024 0.000 0.866 89 E CB 0.031 29.717 29.700 -0.023 0.000 0.832 89 E HN 0.218 nan 8.360 nan 0.000 0.500 90 N N 0.346 119.034 118.700 -0.019 0.000 2.705 90 N HA -0.216 4.523 4.740 -0.002 0.000 0.255 90 N C -0.244 175.264 175.510 -0.003 0.000 1.008 90 N CA 0.862 53.902 53.050 -0.016 0.000 0.742 90 N CB -1.006 37.468 38.487 -0.021 0.000 0.906 90 N HN 0.253 nan 8.380 nan 0.000 0.541 91 A N -0.029 122.796 122.820 0.009 0.000 2.507 91 A HA 0.187 4.506 4.320 -0.002 0.000 0.270 91 A C 0.708 178.319 177.584 0.044 0.000 1.318 91 A CA 0.152 52.202 52.037 0.023 0.000 0.924 91 A CB 0.322 19.337 19.000 0.024 0.000 1.061 91 A HN 0.518 nan 8.150 nan 0.000 0.516 92 Q N -0.747 119.079 119.800 0.045 0.000 2.479 92 Q HA 0.377 4.716 4.340 -0.002 0.000 0.276 92 Q C -1.141 174.883 176.000 0.040 0.000 0.989 92 Q CA -0.762 55.083 55.803 0.071 0.000 0.864 92 Q CB 0.662 29.486 28.738 0.144 0.000 1.444 92 Q HN 0.273 nan 8.270 nan 0.000 0.388 93 E N 1.516 121.740 120.200 0.040 0.000 2.152 93 E HA 0.509 4.858 4.350 -0.002 0.000 0.285 93 E C -0.189 176.390 176.600 -0.034 0.000 1.043 93 E CA 0.375 56.766 56.400 -0.015 0.000 0.839 93 E CB 0.328 30.023 29.700 -0.009 0.000 1.069 93 E HN 1.005 nan 8.360 nan 0.000 0.399 94 G N 4.723 113.429 108.800 -0.156 0.000 2.911 94 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.686 94 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.686 94 G C -2.780 172.129 174.900 0.015 0.000 1.136 94 G CA -0.542 44.384 45.100 -0.289 0.000 0.764 94 G HN 0.540 nan 8.290 nan 0.000 0.626 95 P HA 0.453 nan 4.420 nan 0.000 0.272 95 P C 0.416 177.802 177.300 0.142 0.000 1.230 95 P CA -0.262 62.852 63.100 0.023 0.000 0.788 95 P CB 0.849 32.489 31.700 -0.101 0.000 0.949 96 I N 0.575 121.182 120.570 0.062 0.000 2.612 96 I HA 0.220 4.389 4.170 -0.002 0.000 0.295 96 I C 0.507 176.787 176.117 0.273 0.000 1.011 96 I CA -0.494 60.837 61.300 0.050 0.000 1.326 96 I CB 0.085 38.071 38.000 -0.024 0.000 1.427 96 I HN 0.136 nan 8.210 nan 0.000 0.537 97 F N 4.477 124.482 119.950 0.091 0.000 2.421 97 F HA 0.396 4.922 4.527 -0.001 0.000 0.337 97 F C -0.236 175.747 175.800 0.305 0.000 1.105 97 F CA -0.473 57.684 58.000 0.260 0.000 1.049 97 F CB 1.102 40.205 39.000 0.173 0.000 1.139 97 F HN 0.159 nan 8.300 nan 0.000 0.479 98 F N 2.883 123.034 119.950 0.335 0.000 2.445 98 F HA 0.416 4.942 4.527 -0.002 0.000 0.348 98 F C -0.216 175.660 175.800 0.126 0.000 1.125 98 F CA -1.331 56.745 58.000 0.126 0.000 0.983 98 F CB 1.147 40.071 39.000 -0.127 0.000 1.198 98 F HN 0.286 nan 8.300 nan 0.000 0.436 99 S N 7.340 123.349 115.700 0.515 0.000 2.508 99 S HA 0.801 5.270 4.470 -0.002 0.000 0.284 99 S C -0.477 174.210 174.600 0.146 0.000 1.192 99 S CA -0.571 57.774 58.200 0.242 0.000 1.070 99 S CB 0.272 63.573 63.200 0.167 0.000 1.004 99 S HN 0.580 nan 8.310 nan 0.000 0.493 100 I N 1.470 122.044 120.570 0.008 0.000 2.608 100 I HA 0.896 5.065 4.170 -0.002 0.000 0.295 100 I C -0.534 175.566 176.117 -0.028 0.000 1.049 100 I CA -1.189 60.096 61.300 -0.024 0.000 1.063 100 I CB 2.139 40.054 38.000 -0.142 0.000 1.248 100 I HN 0.625 nan 8.210 nan 0.000 0.424 101 A N 4.290 127.106 122.820 -0.006 0.000 3.370 101 A HA 0.677 4.996 4.320 -0.002 0.000 0.295 101 A C 0.276 177.850 177.584 -0.017 0.000 1.030 101 A CA -0.283 51.745 52.037 -0.016 0.000 0.883 101 A CB -0.031 18.971 19.000 0.004 0.000 1.191 101 A HN 1.081 nan 8.150 nan 0.000 0.507 102 G N 0.642 109.415 108.800 -0.046 0.000 2.474 102 G HA2 0.339 4.298 3.960 -0.002 0.000 0.233 102 G HA3 0.339 4.298 3.960 -0.002 0.000 0.233 102 G C 0.853 175.733 174.900 -0.033 0.000 1.278 102 G CA -0.339 44.733 45.100 -0.047 0.000 0.861 102 G HN 0.453 nan 8.290 nan 0.000 0.567 103 M N 0.847 120.433 119.600 -0.023 0.000 2.630 103 M HA 0.068 4.547 4.480 -0.002 0.000 0.254 103 M C 1.079 177.365 176.300 -0.024 0.000 1.092 103 M CA 0.660 55.950 55.300 -0.016 0.000 1.087 103 M CB -1.542 31.053 32.600 -0.008 0.000 1.453 103 M HN 0.694 nan 8.290 nan 0.000 0.509 104 S N -2.590 113.089 115.700 -0.034 0.000 2.611 104 S HA 0.694 5.163 4.470 -0.002 0.000 0.268 104 S C 0.534 175.105 174.600 -0.047 0.000 1.156 104 S CA -0.401 57.778 58.200 -0.035 0.000 0.817 104 S CB 1.208 64.389 63.200 -0.031 0.000 1.122 104 S HN 0.080 nan 8.310 nan 0.000 0.466 105 A N 1.277 124.072 122.820 -0.042 0.000 1.908 105 A HA 0.209 4.528 4.320 -0.002 0.000 0.218 105 A C 2.355 179.907 177.584 -0.054 0.000 1.181 105 A CA 2.368 54.376 52.037 -0.048 0.000 0.627 105 A CB -1.702 17.278 19.000 -0.034 0.000 0.818 105 A HN 1.713 nan 8.150 nan 0.000 0.445 106 A N -0.581 122.210 122.820 -0.049 0.000 1.908 106 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 106 A C 2.042 179.579 177.584 -0.080 0.000 1.181 106 A CA 1.916 53.919 52.037 -0.057 0.000 0.627 106 A CB -0.548 18.424 19.000 -0.048 0.000 0.818 106 A HN 0.686 nan 8.150 nan 0.000 0.445 107 E N -0.320 119.832 120.200 -0.080 0.000 2.072 107 E HA -0.194 4.156 4.350 -0.002 0.000 0.191 107 E C 1.766 178.282 176.600 -0.141 0.000 0.985 107 E CA 1.083 57.421 56.400 -0.103 0.000 0.801 107 E CB -0.109 29.545 29.700 -0.077 0.000 0.750 107 E HN 0.573 nan 8.360 nan 0.000 0.452 108 N N 0.734 119.360 118.700 -0.123 0.000 2.120 108 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 108 N C 1.836 177.257 175.510 -0.150 0.000 1.024 108 N CA 0.880 53.839 53.050 -0.151 0.000 0.852 108 N CB -0.141 38.263 38.487 -0.138 0.000 1.003 108 N HN 0.234 nan 8.380 nan 0.000 0.424 109 I N 1.448 121.962 120.570 -0.093 0.000 2.226 109 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 109 I C 2.336 178.392 176.117 -0.101 0.000 1.100 109 I CA 0.620 61.910 61.300 -0.017 0.000 1.374 109 I CB -1.485 36.509 38.000 -0.009 0.000 1.057 109 I HN 0.000 nan 8.210 nan 0.000 0.413 110 A N 0.556 123.279 122.820 -0.160 0.000 1.877 110 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 110 A C 2.399 179.801 177.584 -0.302 0.000 1.186 110 A CA 1.672 53.583 52.037 -0.210 0.000 0.620 110 A CB -0.528 18.357 19.000 -0.191 0.000 0.822 110 A HN 0.347 nan 8.150 nan 0.000 0.443 111 M N -0.831 118.522 119.600 -0.411 0.000 2.132 111 M HA -0.046 4.433 4.480 -0.002 0.000 0.263 111 M C 2.101 178.189 176.300 -0.354 0.000 1.065 111 M CA 1.180 56.047 55.300 -0.721 0.000 1.122 111 M CB -0.433 31.719 32.600 -0.748 0.000 1.365 111 M HN 0.363 nan 8.290 nan 0.000 0.411 112 L N -0.218 120.892 121.223 -0.188 0.000 2.083 112 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 112 L C 2.601 179.667 176.870 0.326 0.000 1.083 112 L CA 0.922 55.744 54.840 -0.030 0.000 0.752 112 L CB -0.600 41.356 42.059 -0.171 0.000 0.899 112 L HN 0.211 nan 8.230 nan 0.000 0.433 113 K N 0.528 121.004 120.400 0.127 0.000 2.057 113 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 113 K C 2.061 178.706 176.600 0.076 0.000 1.049 113 K CA 1.317 57.601 56.287 -0.005 0.000 0.931 113 K CB -0.154 32.180 32.500 -0.277 0.000 0.714 113 K HN 0.343 nan 8.250 nan 0.000 0.440 114 K N 0.517 120.940 120.400 0.038 0.000 2.057 114 K HA -0.021 4.298 4.320 -0.002 0.000 0.206 114 K C 2.272 179.041 176.600 0.283 0.000 1.050 114 K CA 0.987 57.357 56.287 0.138 0.000 0.935 114 K CB -0.134 32.438 32.500 0.120 0.000 0.715 114 K HN 0.075 nan 8.250 nan 0.000 0.439 115 I N 0.962 121.742 120.570 0.350 0.000 2.252 115 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 115 I C 2.687 179.024 176.117 0.367 0.000 1.102 115 I CA 1.081 62.626 61.300 0.409 0.000 1.385 115 I CB -0.188 38.072 38.000 0.434 0.000 1.064 115 I HN 0.169 nan 8.210 nan 0.000 0.414 116 Q N 1.318 121.339 119.800 0.368 0.000 2.096 116 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 116 Q C 1.907 177.976 176.000 0.115 0.000 0.982 116 Q CA 1.840 57.739 55.803 0.161 0.000 0.850 116 Q CB -0.049 28.848 28.738 0.263 0.000 0.901 116 Q HN 0.297 nan 8.270 nan 0.000 0.422 117 E N 0.134 120.414 120.200 0.134 0.000 2.216 117 E HA 0.016 4.365 4.350 -0.002 0.000 0.192 117 E C 0.591 177.254 176.600 0.105 0.000 0.988 117 E CA 0.708 57.164 56.400 0.093 0.000 0.834 117 E CB -0.207 29.535 29.700 0.071 0.000 0.772 117 E HN 0.469 nan 8.360 nan 0.000 0.479 118 S N 0.234 116.027 115.700 0.155 0.000 2.626 118 S HA 0.053 4.522 4.470 -0.002 0.000 0.257 118 S C 0.591 175.280 174.600 0.147 0.000 1.288 118 S CA -0.440 57.856 58.200 0.160 0.000 0.980 118 S CB 0.622 63.952 63.200 0.216 0.000 0.975 118 S HN -0.072 nan 8.310 nan 0.000 0.577 119 D N -0.280 120.202 120.400 0.137 0.000 2.328 119 D HA 0.148 4.787 4.640 -0.002 0.000 0.226 119 D C -0.059 176.327 176.300 0.143 0.000 1.066 119 D CA -0.007 54.053 54.000 0.101 0.000 0.861 119 D CB -0.459 40.379 40.800 0.063 0.000 0.912 119 D HN 0.499 nan 8.370 nan 0.000 0.521 120 F N 2.654 122.636 119.950 0.054 0.000 2.593 120 F HA -0.083 4.443 4.527 -0.002 0.000 0.393 120 F C 1.425 177.245 175.800 0.034 0.000 1.037 120 F CA -0.279 57.762 58.000 0.068 0.000 1.195 120 F CB 0.603 39.696 39.000 0.156 0.000 1.034 120 F HN -0.204 nan 8.300 nan 0.000 0.552 121 S N 3.250 118.639 115.700 -0.518 0.000 2.578 121 S HA 0.403 4.872 4.470 -0.002 0.000 0.231 121 S C 0.828 174.984 174.600 -0.740 0.000 0.994 121 S CA -0.069 57.834 58.200 -0.494 0.000 0.956 121 S CB -0.352 62.696 63.200 -0.254 0.000 0.870 121 S HN 0.789 nan 8.310 nan 0.000 0.494 122 G N 1.425 109.271 108.800 -1.589 0.000 2.531 122 G HA2 0.652 4.611 3.960 -0.002 0.000 0.253 122 G HA3 0.652 4.611 3.960 -0.002 0.000 0.253 122 G C -0.431 174.082 174.900 -0.646 0.000 1.439 122 G CA -1.028 43.432 45.100 -1.067 0.000 1.056 122 G HN 0.416 nan 8.290 nan 0.000 0.555 123 I N -0.198 120.251 120.570 -0.202 0.000 2.460 123 I HA 0.328 4.497 4.170 -0.002 0.000 0.298 123 I C -0.190 176.133 176.117 0.344 0.000 0.989 123 I CA -0.406 60.866 61.300 -0.046 0.000 1.173 123 I CB 2.264 39.955 38.000 -0.516 0.000 1.338 123 I HN 0.204 nan 8.210 nan 0.000 0.456 124 T N 4.438 119.220 114.554 0.379 0.000 2.824 124 T HA 0.305 4.654 4.350 -0.002 0.000 0.280 124 T C -0.565 174.258 174.700 0.206 0.000 0.995 124 T CA -0.573 61.726 62.100 0.331 0.000 1.009 124 T CB 1.498 70.516 68.868 0.250 0.000 0.955 124 T HN 0.551 nan 8.240 nan 0.000 0.452 125 E N 2.535 122.853 120.200 0.196 0.000 2.185 125 E HA 0.423 4.773 4.350 -0.002 0.000 0.261 125 E C -1.325 175.275 176.600 0.001 0.000 0.879 125 E CA -0.835 55.651 56.400 0.142 0.000 0.756 125 E CB 0.849 30.758 29.700 0.347 0.000 1.152 125 E HN 0.319 nan 8.360 nan 0.000 0.416 126 L N 5.455 126.616 121.223 -0.104 0.000 2.261 126 L HA 0.344 4.684 4.340 -0.002 0.000 0.289 126 L C -0.687 176.137 176.870 -0.076 0.000 1.059 126 L CA -0.304 54.453 54.840 -0.139 0.000 0.816 126 L CB 0.696 42.617 42.059 -0.231 0.000 1.191 126 L HN 0.439 nan 8.230 nan 0.000 0.431 127 N N 5.469 124.141 118.700 -0.047 0.000 2.402 127 N HA 0.148 4.887 4.740 -0.002 0.000 0.252 127 N C -0.225 175.258 175.510 -0.045 0.000 1.118 127 N CA 0.038 53.074 53.050 -0.024 0.000 0.945 127 N CB 0.334 38.820 38.487 -0.002 0.000 1.147 127 N HN 0.753 nan 8.380 nan 0.000 0.495 128 L N 2.134 123.329 121.223 -0.047 0.000 2.928 128 L HA 0.201 4.540 4.340 -0.002 0.000 0.246 128 L C 0.604 177.421 176.870 -0.090 0.000 1.239 128 L CA -0.100 54.705 54.840 -0.058 0.000 1.035 128 L CB -0.129 41.907 42.059 -0.039 0.000 1.360 128 L HN 0.532 nan 8.230 nan 0.000 0.529 129 S N -3.068 112.580 115.700 -0.087 0.000 3.067 129 S HA 0.033 4.502 4.470 -0.002 0.000 0.253 129 S C 0.183 174.731 174.600 -0.086 0.000 0.942 129 S CA -0.522 57.597 58.200 -0.136 0.000 1.197 129 S CB -0.426 62.680 63.200 -0.157 0.000 1.143 129 S HN 0.273 nan 8.310 nan 0.000 0.638 130 C N 5.801 125.075 119.300 -0.044 0.000 2.601 130 C HA 0.350 4.809 4.460 -0.002 0.000 0.405 130 C C -1.206 173.778 174.990 -0.010 0.000 1.441 130 C CA -0.849 58.162 59.018 -0.013 0.000 1.555 130 C CB 0.243 27.984 27.740 0.001 0.000 2.450 130 C HN 0.493 nan 8.230 nan 0.000 0.614 131 P HA 0.145 nan 4.420 nan 0.000 0.263 131 P C -0.045 177.281 177.300 0.044 0.000 1.448 131 P CA 0.523 63.640 63.100 0.029 0.000 0.983 131 P CB 0.036 31.765 31.700 0.049 0.000 1.481 132 N N 0.195 118.918 118.700 0.039 0.000 2.238 132 N HA 0.104 4.843 4.740 -0.002 0.000 0.235 132 N C 0.014 175.545 175.510 0.035 0.000 1.209 132 N CA 0.042 53.119 53.050 0.046 0.000 0.879 132 N CB 1.567 40.086 38.487 0.055 0.000 1.136 132 N HN 0.054 nan 8.380 nan 0.000 0.517 133 V N -0.032 119.896 119.914 0.024 0.000 2.318 133 V HA 0.480 4.600 4.120 -0.002 0.000 0.271 133 V C -2.502 173.598 176.094 0.010 0.000 1.030 133 V CA -2.474 59.836 62.300 0.017 0.000 0.844 133 V CB 0.791 32.620 31.823 0.011 0.000 1.015 133 V HN -0.157 nan 8.190 nan 0.000 0.460 134 P HA 0.201 nan 4.420 nan 0.000 0.261 134 P C 1.186 178.482 177.300 -0.006 0.000 1.183 134 P CA 1.791 64.891 63.100 -0.001 0.000 0.761 134 P CB 0.610 32.311 31.700 0.001 0.000 0.785 135 G N 2.341 111.133 108.800 -0.013 0.000 2.168 135 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.263 135 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.263 135 G C 0.189 175.083 174.900 -0.010 0.000 0.977 135 G CA 0.303 45.394 45.100 -0.014 0.000 0.659 135 G HN 0.685 nan 8.290 nan 0.000 0.533 136 K N 1.188 121.584 120.400 -0.006 0.000 2.575 136 K HA 0.462 4.781 4.320 -0.002 0.000 0.236 136 K C -2.250 174.348 176.600 -0.002 0.000 0.976 136 K CA -1.874 54.409 56.287 -0.006 0.000 0.985 136 K CB 1.999 34.496 32.500 -0.006 0.000 1.198 136 K HN 0.126 nan 8.250 nan 0.000 0.464 137 P HA 0.001 nan 4.420 nan 0.000 0.272 137 P C -0.923 176.376 177.300 -0.002 0.000 1.240 137 P CA -0.194 62.915 63.100 0.016 0.000 0.791 137 P CB 0.671 32.387 31.700 0.027 0.000 0.978 138 Q N 0.824 120.619 119.800 -0.008 0.000 2.263 138 Q HA 0.027 4.366 4.340 -0.002 0.000 0.270 138 Q C 1.119 177.055 176.000 -0.105 0.000 1.104 138 Q CA -0.345 55.387 55.803 -0.118 0.000 0.909 138 Q CB 0.366 28.913 28.738 -0.318 0.000 1.214 138 Q HN 0.319 nan 8.270 nan 0.000 0.400 139 L N 3.683 124.858 121.223 -0.079 0.000 2.081 139 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 139 L C 1.839 178.691 176.870 -0.030 0.000 1.080 139 L CA 2.341 57.155 54.840 -0.044 0.000 0.754 139 L CB -0.505 41.532 42.059 -0.037 0.000 0.893 139 L HN 0.786 nan 8.230 nan 0.000 0.433 140 A N -2.292 120.488 122.820 -0.067 0.000 2.248 140 A HA -0.142 4.177 4.320 -0.002 0.000 0.210 140 A C 1.300 178.967 177.584 0.139 0.000 1.174 140 A CA 0.790 52.856 52.037 0.049 0.000 0.750 140 A CB -0.839 18.184 19.000 0.038 0.000 0.780 140 A HN 0.570 nan 8.150 nan 0.000 0.478 141 Y N -0.810 119.457 120.300 -0.054 0.000 2.458 141 Y HA 0.181 4.730 4.550 -0.001 0.000 0.256 141 Y C 0.387 175.976 175.900 -0.519 0.000 1.159 141 Y CA -0.948 57.008 58.100 -0.241 0.000 1.261 141 Y CB 0.395 38.770 38.460 -0.143 0.000 1.119 141 Y HN 0.281 nan 8.280 nan 0.000 0.524 142 D N -0.099 120.190 120.400 -0.185 0.000 2.479 142 D HA 0.098 4.737 4.640 -0.002 0.000 0.247 142 D C 0.555 176.801 176.300 -0.090 0.000 1.119 142 D CA -0.305 53.579 54.000 -0.193 0.000 0.922 142 D CB -0.089 40.677 40.800 -0.057 0.000 1.014 142 D HN -0.072 nan 8.370 nan 0.000 0.510 143 F N 1.423 121.410 119.950 0.062 0.000 2.154 143 F HA -0.112 4.414 4.527 -0.002 0.000 0.301 143 F C 2.299 178.133 175.800 0.057 0.000 1.087 143 F CA 0.845 58.878 58.000 0.054 0.000 1.274 143 F CB -0.491 38.522 39.000 0.021 0.000 1.009 143 F HN 0.396 nan 8.300 nan 0.000 0.485 144 E N 0.016 120.337 120.200 0.201 0.000 2.028 144 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 144 E C 2.439 179.102 176.600 0.105 0.000 0.988 144 E CA 1.016 57.497 56.400 0.136 0.000 0.799 144 E CB -0.265 29.491 29.700 0.093 0.000 0.755 144 E HN 0.297 nan 8.360 nan 0.000 0.447 145 A N 0.218 123.082 122.820 0.073 0.000 1.933 145 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 145 A C 2.326 179.946 177.584 0.060 0.000 1.175 145 A CA 1.928 53.995 52.037 0.050 0.000 0.628 145 A CB -0.792 18.222 19.000 0.023 0.000 0.814 145 A HN 0.238 nan 8.150 nan 0.000 0.444 146 T N -0.614 113.995 114.554 0.092 0.000 2.708 146 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 146 T C 1.889 176.658 174.700 0.115 0.000 1.037 146 T CA 1.589 63.749 62.100 0.101 0.000 1.146 146 T CB -0.197 68.772 68.868 0.169 0.000 0.865 146 T HN 0.745 nan 8.240 nan 0.000 0.435 147 E N 0.982 121.284 120.200 0.171 0.000 2.077 147 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 147 E C 2.231 178.938 176.600 0.179 0.000 0.989 147 E CA 1.155 57.693 56.400 0.230 0.000 0.800 147 E CB -0.064 29.768 29.700 0.221 0.000 0.746 147 E HN 0.385 nan 8.360 nan 0.000 0.452 148 K N 0.182 120.652 120.400 0.117 0.000 2.063 148 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 148 K C 2.263 178.886 176.600 0.039 0.000 1.048 148 K CA 1.314 57.651 56.287 0.084 0.000 0.928 148 K CB -0.181 32.356 32.500 0.062 0.000 0.713 148 K HN 0.180 nan 8.250 nan 0.000 0.442 149 L N 1.425 122.651 121.223 0.005 0.000 2.027 149 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 149 L C 1.937 178.723 176.870 -0.141 0.000 1.074 149 L CA 1.533 56.340 54.840 -0.055 0.000 0.745 149 L CB -0.400 41.619 42.059 -0.066 0.000 0.898 149 L HN 0.223 nan 8.230 nan 0.000 0.433 150 L N -0.682 120.428 121.223 -0.189 0.000 2.083 150 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 150 L C 2.601 179.184 176.870 -0.480 0.000 1.083 150 L CA 1.369 55.940 54.840 -0.448 0.000 0.752 150 L CB -0.626 41.072 42.059 -0.602 0.000 0.899 150 L HN 0.287 nan 8.230 nan 0.000 0.433 151 K N 0.006 120.322 120.400 -0.141 0.000 2.057 151 K HA -0.244 4.075 4.320 -0.002 0.000 0.207 151 K C 2.050 178.683 176.600 0.055 0.000 1.049 151 K CA 1.658 58.025 56.287 0.133 0.000 0.931 151 K CB -0.084 32.573 32.500 0.262 0.000 0.714 151 K HN 0.325 nan 8.250 nan 0.000 0.440 152 E N 0.832 121.032 120.200 0.000 0.000 2.072 152 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 152 E C 1.906 178.467 176.600 -0.064 0.000 0.985 152 E CA 0.856 57.277 56.400 0.035 0.000 0.801 152 E CB 0.163 29.898 29.700 0.058 0.000 0.750 152 E HN -0.011 nan 8.360 nan 0.000 0.452 153 V N 0.515 120.247 119.914 -0.305 0.000 2.287 153 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 153 V C 1.804 177.307 176.094 -0.983 0.000 1.053 153 V CA 1.739 63.580 62.300 -0.764 0.000 1.027 153 V CB -0.565 30.726 31.823 -0.888 0.000 0.646 153 V HN 0.318 nan 8.190 nan 0.000 0.447 154 F N 0.896 120.604 119.950 -0.404 0.000 2.816 154 F HA -0.009 4.517 4.527 -0.002 0.000 0.302 154 F C 2.274 178.002 175.800 -0.119 0.000 1.178 154 F CA 1.062 58.915 58.000 -0.244 0.000 1.421 154 F CB -1.038 37.882 39.000 -0.134 0.000 1.114 154 F HN 0.289 nan 8.300 nan 0.000 0.573 155 T N -3.338 111.225 114.554 0.014 0.000 3.100 155 T HA -0.045 4.304 4.350 -0.002 0.000 0.253 155 T C 1.171 175.991 174.700 0.199 0.000 1.118 155 T CA 0.836 63.020 62.100 0.139 0.000 1.058 155 T CB -0.584 68.394 68.868 0.185 0.000 0.953 155 T HN 0.381 nan 8.240 nan 0.000 0.515 156 F N -1.921 118.076 119.950 0.079 0.000 2.839 156 F HA 0.545 5.071 4.527 -0.002 0.000 0.355 156 F C -0.069 175.779 175.800 0.081 0.000 0.904 156 F CA -1.779 56.260 58.000 0.065 0.000 1.098 156 F CB 0.172 39.199 39.000 0.045 0.000 0.982 156 F HN 0.010 nan 8.300 nan 0.000 0.600 157 F N 3.913 123.436 119.950 -0.713 0.000 2.438 157 F HA 0.392 4.918 4.527 -0.001 0.000 0.360 157 F C 1.453 177.168 175.800 -0.142 0.000 1.118 157 F CA 0.244 57.996 58.000 -0.414 0.000 1.164 157 F CB 1.225 39.785 39.000 -0.733 0.000 1.131 157 F HN 0.238 nan 8.300 nan 0.000 0.527 158 T N 1.231 115.561 114.554 -0.374 0.000 3.023 158 T HA 0.259 4.608 4.350 -0.002 0.000 0.253 158 T C 0.638 175.170 174.700 -0.280 0.000 1.038 158 T CA -0.242 61.741 62.100 -0.195 0.000 0.962 158 T CB -0.125 68.671 68.868 -0.119 0.000 1.018 158 T HN 0.373 nan 8.240 nan 0.000 0.521 159 K N 2.025 122.027 120.400 -0.663 0.000 2.107 159 K HA 0.408 4.727 4.320 -0.002 0.000 0.251 159 K C -2.799 173.756 176.600 -0.075 0.000 1.012 159 K CA -2.249 53.784 56.287 -0.423 0.000 0.920 159 K CB 0.059 32.236 32.500 -0.538 0.000 1.033 159 K HN 0.012 nan 8.250 nan 0.000 0.478 160 P HA -0.058 nan 4.420 nan 0.000 0.260 160 P C -1.240 176.206 177.300 0.243 0.000 1.185 160 P CA 0.230 63.389 63.100 0.099 0.000 0.763 160 P CB 0.314 32.023 31.700 0.016 0.000 0.776 161 L N 4.125 125.475 121.223 0.211 0.000 2.408 161 L HA 0.826 5.165 4.340 -0.002 0.000 0.268 161 L C -0.177 176.600 176.870 -0.156 0.000 0.986 161 L CA -0.194 54.706 54.840 0.099 0.000 0.820 161 L CB 2.028 44.140 42.059 0.088 0.000 1.303 161 L HN 0.473 nan 8.230 nan 0.000 0.411 162 G N 2.737 111.253 108.800 -0.474 0.000 2.569 162 G HA2 0.672 4.631 3.960 -0.002 0.000 0.300 162 G HA3 0.672 4.631 3.960 -0.002 0.000 0.300 162 G C -1.536 173.034 174.900 -0.550 0.000 1.269 162 G CA -0.349 44.070 45.100 -1.135 0.000 0.959 162 G HN 0.943 nan 8.290 nan 0.000 0.478 163 V N -1.573 118.117 119.914 -0.374 0.000 2.540 163 V HA 0.776 4.895 4.120 -0.002 0.000 0.302 163 V C -0.547 175.536 176.094 -0.019 0.000 1.035 163 V CA -1.497 60.718 62.300 -0.142 0.000 0.873 163 V CB 1.542 33.312 31.823 -0.088 0.000 0.992 163 V HN 0.643 nan 8.190 nan 0.000 0.428 164 K N 4.748 125.162 120.400 0.024 0.000 2.262 164 K HA 0.662 4.981 4.320 -0.002 0.000 0.282 164 K C -0.950 175.670 176.600 0.034 0.000 1.066 164 K CA -0.225 56.106 56.287 0.073 0.000 0.901 164 K CB 0.458 33.004 32.500 0.076 0.000 1.089 164 K HN 0.869 nan 8.250 nan 0.000 0.476 165 L N 6.701 127.958 121.223 0.057 0.000 2.334 165 L HA 0.641 4.980 4.340 -0.002 0.000 0.272 165 L C -1.966 174.876 176.870 -0.046 0.000 1.020 165 L CA -2.410 52.452 54.840 0.036 0.000 0.812 165 L CB 1.894 44.053 42.059 0.167 0.000 1.264 165 L HN 0.639 nan 8.230 nan 0.000 0.439 166 P HA 0.279 nan 4.420 nan 0.000 0.278 166 P C -2.807 174.276 177.300 -0.362 0.000 1.266 166 P CA -1.996 60.918 63.100 -0.310 0.000 0.807 166 P CB 0.356 31.659 31.700 -0.663 0.000 1.094 167 P HA 0.204 nan 4.420 nan 0.000 0.278 167 P C -1.120 175.835 177.300 -0.575 0.000 1.238 167 P CA 0.198 63.118 63.100 -0.300 0.000 0.794 167 P CB 0.323 31.903 31.700 -0.199 0.000 0.955 168 Y N 0.848 120.925 120.300 -0.372 0.000 2.487 168 Y HA 0.408 4.957 4.550 -0.002 0.000 0.337 168 Y C 0.798 176.234 175.900 -0.775 0.000 1.076 168 Y CA -0.417 57.413 58.100 -0.451 0.000 1.115 168 Y CB 1.252 39.218 38.460 -0.823 0.000 1.235 168 Y HN 0.226 nan 8.280 nan 0.000 0.468 169 F N -0.633 119.392 119.950 0.126 0.000 2.772 169 F HA 0.235 4.762 4.527 -0.001 0.000 0.316 169 F C -0.148 175.683 175.800 0.052 0.000 1.114 169 F CA -0.445 57.626 58.000 0.118 0.000 1.191 169 F CB 0.837 39.890 39.000 0.088 0.000 1.065 169 F HN 0.346 nan 8.300 nan 0.000 0.534 170 D N 0.803 121.239 120.400 0.061 0.000 2.863 170 D HA 0.289 4.928 4.640 -0.002 0.000 0.245 170 D C 0.925 177.199 176.300 -0.043 0.000 1.211 170 D CA -0.205 53.749 54.000 -0.077 0.000 0.888 170 D CB 1.988 42.536 40.800 -0.419 0.000 1.483 170 D HN 0.052 nan 8.370 nan 0.000 0.533 171 L N 2.561 123.839 121.223 0.092 0.000 2.127 171 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 171 L C 2.315 179.230 176.870 0.075 0.000 1.089 171 L CA 0.821 55.774 54.840 0.187 0.000 0.757 171 L CB -0.197 41.921 42.059 0.099 0.000 0.899 171 L HN 0.363 nan 8.230 nan 0.000 0.434 172 V N -0.836 119.059 119.914 -0.033 0.000 2.515 172 V HA -0.280 3.839 4.120 -0.002 0.000 0.250 172 V C 2.229 178.307 176.094 -0.028 0.000 1.058 172 V CA 1.635 63.914 62.300 -0.035 0.000 1.064 172 V CB -0.813 30.986 31.823 -0.040 0.000 0.675 172 V HN 0.515 nan 8.190 nan 0.000 0.461 173 H N -1.553 117.420 119.070 -0.161 0.000 2.389 173 H HA -0.113 4.442 4.556 -0.002 0.000 0.299 173 H C 2.237 177.227 175.328 -0.563 0.000 1.081 173 H CA 1.497 57.337 56.048 -0.348 0.000 1.345 173 H CB -0.047 29.605 29.762 -0.184 0.000 1.393 173 H HN 0.385 nan 8.280 nan 0.000 0.520 174 F N 1.207 121.020 119.950 -0.227 0.000 2.186 174 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 174 F C 2.104 177.753 175.800 -0.252 0.000 1.090 174 F CA 0.987 58.743 58.000 -0.407 0.000 1.307 174 F CB -0.210 38.523 39.000 -0.446 0.000 1.019 174 F HN 0.134 nan 8.300 nan 0.000 0.489 175 D N 0.284 120.680 120.400 -0.006 0.000 2.097 175 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 175 D C 2.530 178.773 176.300 -0.095 0.000 0.989 175 D CA 1.312 55.292 54.000 -0.032 0.000 0.827 175 D CB -0.464 40.317 40.800 -0.033 0.000 0.966 175 D HN 0.229 nan 8.370 nan 0.000 0.456 176 I N 0.563 121.005 120.570 -0.214 0.000 2.179 176 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 176 I C 2.438 178.355 176.117 -0.334 0.000 1.088 176 I CA 0.799 61.891 61.300 -0.347 0.000 1.357 176 I CB -0.167 37.430 38.000 -0.672 0.000 1.051 176 I HN -0.014 nan 8.210 nan 0.000 0.409 177 M N 0.355 119.739 119.600 -0.360 0.000 2.117 177 M HA -0.144 4.335 4.480 -0.002 0.000 0.262 177 M C 2.587 178.952 176.300 0.109 0.000 1.065 177 M CA 1.916 57.154 55.300 -0.103 0.000 1.114 177 M CB -1.311 31.287 32.600 -0.003 0.000 1.361 177 M HN 0.304 nan 8.290 nan 0.000 0.408 178 A N -0.347 122.590 122.820 0.194 0.000 1.902 178 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 178 A C 2.129 179.747 177.584 0.057 0.000 1.181 178 A CA 1.971 54.130 52.037 0.204 0.000 0.623 178 A CB -0.774 18.352 19.000 0.210 0.000 0.818 178 A HN 0.593 nan 8.150 nan 0.000 0.443 179 E N -0.145 120.053 120.200 -0.003 0.000 2.077 179 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 179 E C 1.867 178.426 176.600 -0.068 0.000 0.989 179 E CA 1.325 57.697 56.400 -0.047 0.000 0.800 179 E CB -0.227 29.435 29.700 -0.064 0.000 0.746 179 E HN 0.677 nan 8.360 nan 0.000 0.452 180 I N 0.784 121.332 120.570 -0.036 0.000 2.142 180 I HA -0.294 3.875 4.170 -0.002 0.000 0.240 180 I C 2.419 178.549 176.117 0.021 0.000 1.078 180 I CA 0.956 62.257 61.300 0.002 0.000 1.343 180 I CB -0.254 37.803 38.000 0.095 0.000 1.046 180 I HN 0.207 nan 8.210 nan 0.000 0.405 181 L N 0.381 121.660 121.223 0.094 0.000 2.093 181 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 181 L C 2.106 178.988 176.870 0.020 0.000 1.085 181 L CA 1.070 56.000 54.840 0.150 0.000 0.755 181 L CB -0.840 41.272 42.059 0.088 0.000 0.904 181 L HN 0.313 nan 8.230 nan 0.000 0.435 182 N N 0.679 119.348 118.700 -0.051 0.000 2.443 182 N HA -0.201 4.538 4.740 -0.002 0.000 0.184 182 N C 1.770 177.156 175.510 -0.206 0.000 1.037 182 N CA 1.048 54.040 53.050 -0.096 0.000 0.896 182 N CB -0.143 38.301 38.487 -0.070 0.000 0.959 182 N HN 0.626 nan 8.380 nan 0.000 0.442 183 Q N -0.993 118.575 119.800 -0.387 0.000 2.451 183 Q HA 0.050 4.389 4.340 -0.002 0.000 0.206 183 Q C -0.444 175.139 176.000 -0.695 0.000 0.947 183 Q CA 0.427 55.889 55.803 -0.567 0.000 0.937 183 Q CB 0.061 28.352 28.738 -0.744 0.000 1.025 183 Q HN 0.052 nan 8.270 nan 0.000 0.511 184 F N 1.695 121.493 119.950 -0.254 0.000 2.523 184 F HA 0.418 4.944 4.527 -0.002 0.000 0.329 184 F C -2.082 173.385 175.800 -0.555 0.000 1.061 184 F CA -3.263 54.413 58.000 -0.540 0.000 0.967 184 F CB 1.164 39.720 39.000 -0.741 0.000 1.218 184 F HN -0.146 nan 8.300 nan 0.000 0.480 185 P HA 0.138 nan 4.420 nan 0.000 0.220 185 P C -0.375 176.791 177.300 -0.224 0.000 1.778 185 P CA 0.332 63.252 63.100 -0.300 0.000 0.912 185 P CB -0.069 31.505 31.700 -0.211 0.000 1.861 186 L N 0.296 121.416 121.223 -0.172 0.000 2.461 186 L HA 0.071 4.410 4.340 -0.002 0.000 0.272 186 L C 1.884 178.773 176.870 0.033 0.000 1.197 186 L CA 0.264 55.127 54.840 0.037 0.000 0.836 186 L CB 0.397 42.492 42.059 0.059 0.000 1.105 186 L HN 0.034 nan 8.230 nan 0.000 0.477 187 T N 1.352 115.937 114.554 0.052 0.000 2.937 187 T HA 0.032 4.381 4.350 -0.002 0.000 0.260 187 T C -0.575 174.211 174.700 0.144 0.000 1.051 187 T CA 0.972 63.104 62.100 0.054 0.000 1.141 187 T CB 0.043 68.964 68.868 0.090 0.000 0.879 187 T HN 0.613 nan 8.240 nan 0.000 0.459 188 Y N -2.014 118.333 120.300 0.078 0.000 2.741 188 Y HA 0.653 5.202 4.550 -0.002 0.000 0.339 188 Y C -2.010 173.971 175.900 0.134 0.000 1.226 188 Y CA -1.768 56.419 58.100 0.145 0.000 1.072 188 Y CB 0.860 39.522 38.460 0.337 0.000 1.331 188 Y HN -0.283 nan 8.280 nan 0.000 0.453 189 V N 2.563 122.706 119.914 0.382 0.000 2.588 189 V HA 0.444 4.563 4.120 -0.002 0.000 0.304 189 V C -1.122 175.199 176.094 0.379 0.000 1.042 189 V CA -0.770 61.639 62.300 0.181 0.000 0.877 189 V CB 1.757 33.528 31.823 -0.088 0.000 0.996 189 V HN 0.762 nan 8.190 nan 0.000 0.425 190 N N 2.750 121.644 118.700 0.322 0.000 2.511 190 N HA 0.389 5.128 4.740 -0.002 0.000 0.249 190 N C -1.005 174.620 175.510 0.192 0.000 0.971 190 N CA -0.085 53.136 53.050 0.286 0.000 0.938 190 N CB 1.667 40.358 38.487 0.339 0.000 1.131 190 N HN 0.608 nan 8.380 nan 0.000 0.505 191 S N 1.808 117.631 115.700 0.205 0.000 2.478 191 S HA 0.649 5.118 4.470 -0.002 0.000 0.312 191 S C -0.207 174.514 174.600 0.202 0.000 1.094 191 S CA -0.679 57.663 58.200 0.236 0.000 1.081 191 S CB 1.242 64.668 63.200 0.377 0.000 1.007 191 S HN 0.443 nan 8.310 nan 0.000 0.475 192 V N 1.146 121.161 119.914 0.168 0.000 3.102 192 V HA 0.690 4.809 4.120 -0.002 0.000 0.312 192 V C -0.176 175.975 176.094 0.096 0.000 1.135 192 V CA -1.101 61.279 62.300 0.135 0.000 1.022 192 V CB 1.843 33.740 31.823 0.124 0.000 1.056 192 V HN 0.693 nan 8.190 nan 0.000 0.436 193 N N 0.640 119.377 118.700 0.062 0.000 2.322 193 N HA 0.316 5.055 4.740 -0.002 0.000 0.270 193 N C 0.321 175.872 175.510 0.069 0.000 1.286 193 N CA -0.023 53.058 53.050 0.052 0.000 0.948 193 N CB 1.375 39.870 38.487 0.013 0.000 1.164 193 N HN 0.921 nan 8.380 nan 0.000 0.551 194 S N 0.238 115.981 115.700 0.071 0.000 2.566 194 S HA 0.120 4.589 4.470 -0.002 0.000 0.280 194 S C 0.641 175.308 174.600 0.111 0.000 1.343 194 S CA -0.278 57.975 58.200 0.089 0.000 1.036 194 S CB 0.168 63.413 63.200 0.076 0.000 0.866 194 S HN 0.343 nan 8.310 nan 0.000 0.526 195 I N 2.458 123.109 120.570 0.135 0.000 2.505 195 I HA 0.104 4.273 4.170 -0.002 0.000 0.287 195 I C 1.308 177.504 176.117 0.132 0.000 1.104 195 I CA -0.140 61.273 61.300 0.188 0.000 1.387 195 I CB -0.076 38.034 38.000 0.184 0.000 1.404 195 I HN 0.691 nan 8.210 nan 0.000 0.528 196 G N 5.135 114.034 108.800 0.164 0.000 2.491 196 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.242 196 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.242 196 G C 0.428 175.400 174.900 0.119 0.000 1.266 196 G CA -0.307 44.874 45.100 0.135 0.000 0.844 196 G HN 0.853 nan 8.290 nan 0.000 0.571 197 N N -0.290 118.488 118.700 0.130 0.000 2.688 197 N HA -0.148 4.591 4.740 -0.002 0.000 0.258 197 N C 0.796 176.391 175.510 0.141 0.000 1.016 197 N CA 1.124 54.298 53.050 0.206 0.000 0.747 197 N CB -0.827 37.816 38.487 0.259 0.000 0.895 197 N HN 0.905 nan 8.380 nan 0.000 0.543 198 G N -0.454 108.348 108.800 0.002 0.000 2.522 198 G HA2 0.650 4.609 3.960 -0.002 0.000 0.304 198 G HA3 0.650 4.609 3.960 -0.002 0.000 0.304 198 G C -0.363 174.376 174.900 -0.268 0.000 1.210 198 G CA -0.450 44.573 45.100 -0.127 0.000 0.960 198 G HN 0.227 nan 8.290 nan 0.000 0.497 199 L N -0.689 120.339 121.223 -0.324 0.000 2.431 199 L HA 0.777 5.116 4.340 -0.002 0.000 0.266 199 L C -1.735 175.030 176.870 -0.176 0.000 0.978 199 L CA -0.950 53.658 54.840 -0.387 0.000 0.822 199 L CB 2.024 43.693 42.059 -0.650 0.000 1.310 199 L HN 0.443 nan 8.230 nan 0.000 0.409 200 F N 5.134 124.943 119.950 -0.234 0.000 2.540 200 F HA 0.766 5.293 4.527 -0.000 0.000 0.317 200 F C -0.998 174.729 175.800 -0.122 0.000 1.104 200 F CA -0.585 57.322 58.000 -0.155 0.000 0.913 200 F CB 1.426 40.353 39.000 -0.122 0.000 1.170 200 F HN 0.329 nan 8.300 nan 0.000 0.450 201 I N 4.287 124.388 120.570 -0.782 0.000 2.569 201 I HA 0.255 4.424 4.170 -0.002 0.000 0.296 201 I C -1.180 174.666 176.117 -0.453 0.000 1.028 201 I CA -0.926 60.110 61.300 -0.439 0.000 1.082 201 I CB 1.914 39.719 38.000 -0.325 0.000 1.264 201 I HN 0.435 nan 8.210 nan 0.000 0.429 202 D N 8.053 128.363 120.400 -0.149 0.000 2.411 202 D HA 0.198 4.837 4.640 -0.002 0.000 0.225 202 D C -1.596 174.658 176.300 -0.078 0.000 1.156 202 D CA -2.218 51.752 54.000 -0.051 0.000 0.874 202 D CB 1.611 42.430 40.800 0.032 0.000 1.034 202 D HN 0.226 nan 8.370 nan 0.000 0.502 203 P HA -0.174 nan 4.420 nan 0.000 0.218 203 P C 1.061 178.337 177.300 -0.040 0.000 1.148 203 P CA 0.847 63.902 63.100 -0.076 0.000 0.822 203 P CB 0.694 32.348 31.700 -0.077 0.000 0.784 204 E N 0.997 121.184 120.200 -0.022 0.000 2.047 204 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 204 E C 2.072 178.667 176.600 -0.008 0.000 0.987 204 E CA 1.628 58.022 56.400 -0.010 0.000 0.799 204 E CB -1.137 28.563 29.700 0.001 0.000 0.752 204 E HN 0.147 nan 8.360 nan 0.000 0.449 205 A N 0.094 122.911 122.820 -0.006 0.000 2.169 205 A HA 0.052 4.371 4.320 -0.002 0.000 0.212 205 A C 0.266 177.844 177.584 -0.010 0.000 1.153 205 A CA 0.778 52.814 52.037 -0.002 0.000 0.756 205 A CB -0.375 18.629 19.000 0.007 0.000 0.813 205 A HN 0.363 nan 8.150 nan 0.000 0.471 206 E N -0.261 119.925 120.200 -0.023 0.000 2.476 206 E HA -0.152 4.197 4.350 -0.002 0.000 0.251 206 E C -0.520 176.064 176.600 -0.027 0.000 1.130 206 E CA 0.527 56.909 56.400 -0.031 0.000 0.736 206 E CB -1.842 27.845 29.700 -0.022 0.000 1.298 206 E HN 0.566 nan 8.360 nan 0.000 0.400 207 S N -1.216 114.468 115.700 -0.026 0.000 2.651 207 S HA 0.616 5.085 4.470 -0.002 0.000 0.279 207 S C 0.128 174.717 174.600 -0.018 0.000 1.148 207 S CA -0.540 57.651 58.200 -0.015 0.000 0.837 207 S CB 2.078 65.281 63.200 0.004 0.000 1.138 207 S HN 0.333 nan 8.310 nan 0.000 0.478 208 V N 0.065 119.976 119.914 -0.004 0.000 3.385 208 V HA 0.526 4.645 4.120 -0.002 0.000 0.301 208 V C 1.093 177.212 176.094 0.043 0.000 1.082 208 V CA 0.077 62.379 62.300 0.003 0.000 1.085 208 V CB 0.468 32.297 31.823 0.010 0.000 1.152 208 V HN 1.016 nan 8.190 nan 0.000 0.465 209 V N -0.619 119.340 119.914 0.075 0.000 3.528 209 V HA 0.452 4.571 4.120 -0.002 0.000 0.294 209 V C 0.572 176.691 176.094 0.041 0.000 1.404 209 V CA 0.571 62.919 62.300 0.079 0.000 1.065 209 V CB -0.971 30.935 31.823 0.140 0.000 0.904 209 V HN 0.869 nan 8.190 nan 0.000 0.435 210 I N -2.967 117.626 120.570 0.038 0.000 2.689 210 I HA 0.719 4.889 4.170 -0.002 0.000 0.299 210 I C 0.915 177.061 176.117 0.048 0.000 1.059 210 I CA -0.992 60.329 61.300 0.034 0.000 1.055 210 I CB 2.272 40.286 38.000 0.024 0.000 1.243 210 I HN -0.089 nan 8.210 nan 0.000 0.425 211 K N 4.203 124.631 120.400 0.047 0.000 2.031 211 K HA 0.237 4.556 4.320 -0.002 0.000 0.205 211 K C -1.627 175.006 176.600 0.054 0.000 1.049 211 K CA 0.933 57.248 56.287 0.047 0.000 0.939 211 K CB -1.028 31.496 32.500 0.040 0.000 0.717 211 K HN 0.648 nan 8.250 nan 0.000 0.438 212 P HA 0.054 nan 4.420 nan 0.000 0.272 212 P C -1.103 176.244 177.300 0.078 0.000 1.230 212 P CA 0.186 63.320 63.100 0.057 0.000 0.788 212 P CB 0.546 32.278 31.700 0.052 0.000 0.949 213 K N 1.033 121.470 120.400 0.061 0.000 3.071 213 K HA -0.213 4.106 4.320 -0.002 0.000 0.262 213 K C -0.101 176.580 176.600 0.135 0.000 0.977 213 K CA 0.855 57.178 56.287 0.061 0.000 0.721 213 K CB -1.798 30.744 32.500 0.069 0.000 1.293 213 K HN 0.544 nan 8.250 nan 0.000 0.475 214 D N -1.577 118.894 120.400 0.119 0.000 2.811 214 D HA -0.244 4.395 4.640 -0.002 0.000 0.231 214 D C 0.972 177.434 176.300 0.269 0.000 1.157 214 D CA 1.855 55.957 54.000 0.171 0.000 0.716 214 D CB -1.278 39.615 40.800 0.156 0.000 1.077 214 D HN 0.884 nan 8.370 nan 0.000 0.428 215 G N -1.160 107.761 108.800 0.202 0.000 2.195 215 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.246 215 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.246 215 G C 0.186 175.142 174.900 0.094 0.000 0.984 215 G CA 0.046 45.219 45.100 0.122 0.000 0.633 215 G HN 0.327 nan 8.290 nan 0.000 0.525 216 F N 1.692 121.644 119.950 0.003 0.000 2.456 216 F HA 0.579 5.105 4.527 -0.002 0.000 0.358 216 F C 1.116 176.917 175.800 0.001 0.000 1.095 216 F CA 0.520 58.520 58.000 -0.001 0.000 1.216 216 F CB 1.525 40.524 39.000 -0.003 0.000 1.125 216 F HN 0.357 nan 8.300 nan 0.000 0.549 217 G N 1.027 109.889 108.800 0.103 0.000 2.682 217 G HA2 0.521 4.480 3.960 -0.002 0.000 0.290 217 G HA3 0.521 4.480 3.960 -0.002 0.000 0.290 217 G C -0.813 174.109 174.900 0.037 0.000 1.425 217 G CA -0.679 44.461 45.100 0.067 0.000 0.807 217 G HN 0.827 nan 8.290 nan 0.000 0.482 218 G N -0.392 108.432 108.800 0.040 0.000 2.406 218 G HA2 0.457 4.416 3.960 -0.002 0.000 0.251 218 G HA3 0.457 4.416 3.960 -0.002 0.000 0.251 218 G C -0.114 174.789 174.900 0.005 0.000 1.271 218 G CA -0.227 44.896 45.100 0.039 0.000 0.859 218 G HN 0.425 nan 8.290 nan 0.000 0.540 219 I N 1.897 122.469 120.570 0.003 0.000 2.359 219 I HA 0.549 4.718 4.170 -0.002 0.000 0.294 219 I C 0.847 177.000 176.117 0.060 0.000 0.987 219 I CA -0.354 60.932 61.300 -0.024 0.000 1.225 219 I CB 0.862 38.790 38.000 -0.120 0.000 1.366 219 I HN 0.553 nan 8.210 nan 0.000 0.466 220 G N 2.457 111.313 108.800 0.094 0.000 2.818 220 G HA2 0.763 4.722 3.960 -0.002 0.000 0.286 220 G HA3 0.763 4.722 3.960 -0.002 0.000 0.286 220 G C -0.284 174.723 174.900 0.178 0.000 1.364 220 G CA -0.237 44.942 45.100 0.131 0.000 0.938 220 G HN 1.026 nan 8.290 nan 0.000 0.490 221 G N -1.112 107.773 108.800 0.143 0.000 2.512 221 G HA2 0.314 4.273 3.960 -0.002 0.000 0.210 221 G HA3 0.314 4.273 3.960 -0.002 0.000 0.210 221 G C 1.311 176.272 174.900 0.101 0.000 1.295 221 G CA 0.873 46.036 45.100 0.106 0.000 0.934 221 G HN 1.950 nan 8.290 nan 0.000 0.554 222 A N -1.395 121.431 122.820 0.010 0.000 1.986 222 A HA 0.056 4.375 4.320 -0.002 0.000 0.220 222 A C 2.081 179.693 177.584 0.047 0.000 1.171 222 A CA 2.741 54.770 52.037 -0.012 0.000 0.640 222 A CB -0.664 18.272 19.000 -0.108 0.000 0.811 222 A HN 1.095 nan 8.150 nan 0.000 0.451 223 Y N 0.232 120.561 120.300 0.048 0.000 2.193 223 Y HA -0.207 4.342 4.550 -0.002 0.000 0.285 223 Y C 2.132 178.081 175.900 0.081 0.000 1.166 223 Y CA 1.664 59.798 58.100 0.058 0.000 1.181 223 Y CB -0.420 38.071 38.460 0.052 0.000 0.976 223 Y HN 0.563 nan 8.280 nan 0.000 0.520 224 I N -2.528 118.203 120.570 0.267 0.000 3.956 224 I HA 0.154 4.323 4.170 -0.002 0.000 0.333 224 I C 1.913 178.135 176.117 0.175 0.000 1.302 224 I CA 0.324 61.752 61.300 0.213 0.000 1.122 224 I CB -0.128 37.992 38.000 0.200 0.000 1.013 224 I HN -0.046 nan 8.210 nan 0.000 0.405 225 K N 2.149 122.639 120.400 0.151 0.000 2.063 225 K HA -0.064 4.256 4.320 -0.002 0.000 0.208 225 K C -0.552 176.096 176.600 0.080 0.000 1.048 225 K CA 1.898 58.260 56.287 0.125 0.000 0.928 225 K CB -0.829 31.734 32.500 0.104 0.000 0.713 225 K HN 0.301 nan 8.250 nan 0.000 0.442 226 P HA -0.115 nan 4.420 nan 0.000 0.215 226 P C 0.874 178.222 177.300 0.080 0.000 1.153 226 P CA 1.503 64.645 63.100 0.070 0.000 0.853 226 P CB 0.035 31.791 31.700 0.092 0.000 0.788 227 T N -0.891 113.738 114.554 0.126 0.000 2.777 227 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 227 T C 1.877 176.631 174.700 0.089 0.000 1.040 227 T CA 1.498 63.672 62.100 0.122 0.000 1.141 227 T CB -0.892 68.092 68.868 0.194 0.000 0.868 227 T HN 0.024 nan 8.240 nan 0.000 0.444 228 A N 1.392 124.281 122.820 0.115 0.000 1.877 228 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 228 A C 2.298 179.922 177.584 0.066 0.000 1.186 228 A CA 1.234 53.363 52.037 0.154 0.000 0.620 228 A CB -0.917 18.234 19.000 0.253 0.000 0.822 228 A HN 0.461 nan 8.150 nan 0.000 0.443 229 L N -0.765 120.403 121.223 -0.092 0.000 2.046 229 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 229 L C 3.106 179.916 176.870 -0.100 0.000 1.077 229 L CA 1.098 55.803 54.840 -0.224 0.000 0.747 229 L CB -0.585 41.334 42.059 -0.232 0.000 0.896 229 L HN 0.454 nan 8.230 nan 0.000 0.432 230 A N -0.001 122.792 122.820 -0.044 0.000 1.902 230 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 230 A C 2.107 179.614 177.584 -0.129 0.000 1.181 230 A CA 1.858 53.856 52.037 -0.065 0.000 0.623 230 A CB -0.629 18.374 19.000 0.005 0.000 0.818 230 A HN 0.476 nan 8.150 nan 0.000 0.443 231 N N -0.049 118.671 118.700 0.032 0.000 2.142 231 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 231 N C 1.776 177.382 175.510 0.160 0.000 1.023 231 N CA 1.588 54.733 53.050 0.157 0.000 0.852 231 N CB -0.195 38.524 38.487 0.387 0.000 0.998 231 N HN 0.281 nan 8.380 nan 0.000 0.424 232 V N 1.615 121.624 119.914 0.158 0.000 2.295 232 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 232 V C 2.510 178.665 176.094 0.102 0.000 1.049 232 V CA 1.527 63.937 62.300 0.184 0.000 1.024 232 V CB -0.406 31.505 31.823 0.148 0.000 0.648 232 V HN 0.196 nan 8.190 nan 0.000 0.447 233 R N 0.880 121.364 120.500 -0.026 0.000 2.075 233 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 233 R C 2.166 178.411 176.300 -0.091 0.000 1.126 233 R CA 1.879 57.955 56.100 -0.040 0.000 0.963 233 R CB -1.027 29.216 30.300 -0.094 0.000 0.858 233 R HN 0.441 nan 8.270 nan 0.000 0.435 234 A N -0.654 121.952 122.820 -0.357 0.000 1.933 234 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 234 A C 1.988 179.302 177.584 -0.451 0.000 1.175 234 A CA 1.408 53.046 52.037 -0.664 0.000 0.628 234 A CB -0.687 17.270 19.000 -1.738 0.000 0.814 234 A HN 0.369 nan 8.150 nan 0.000 0.444 235 F N -2.254 117.611 119.950 -0.142 0.000 2.293 235 F HA 0.006 4.533 4.527 -0.001 0.000 0.297 235 F C 2.071 177.916 175.800 0.074 0.000 1.089 235 F CA 0.642 58.666 58.000 0.040 0.000 1.377 235 F CB -0.796 38.300 39.000 0.160 0.000 1.051 235 F HN 0.418 nan 8.300 nan 0.000 0.511 236 Y N 1.294 121.677 120.300 0.138 0.000 2.207 236 Y HA -0.252 4.297 4.550 -0.002 0.000 0.287 236 Y C 2.594 178.515 175.900 0.035 0.000 1.156 236 Y CA 2.007 60.154 58.100 0.079 0.000 1.182 236 Y CB -0.861 37.607 38.460 0.014 0.000 0.979 236 Y HN 0.097 nan 8.280 nan 0.000 0.521 237 T N -2.780 111.745 114.554 -0.049 0.000 3.129 237 T HA 0.160 4.509 4.350 -0.002 0.000 0.251 237 T C 1.543 176.183 174.700 -0.099 0.000 1.117 237 T CA 0.394 62.410 62.100 -0.140 0.000 1.034 237 T CB -0.039 68.783 68.868 -0.076 0.000 0.968 237 T HN 0.355 nan 8.240 nan 0.000 0.526 238 R N -0.430 120.050 120.500 -0.033 0.000 2.342 238 R HA 0.436 4.775 4.340 -0.002 0.000 0.204 238 R C 0.217 176.547 176.300 0.050 0.000 0.882 238 R CA -0.198 55.909 56.100 0.012 0.000 1.041 238 R CB 0.307 30.634 30.300 0.046 0.000 1.188 238 R HN 0.314 nan 8.270 nan 0.000 0.598 239 L N 3.376 124.655 121.223 0.093 0.000 2.417 239 L HA 0.153 4.492 4.340 -0.002 0.000 0.268 239 L C 0.300 177.171 176.870 0.001 0.000 1.158 239 L CA -0.352 54.535 54.840 0.078 0.000 0.819 239 L CB 0.609 42.743 42.059 0.124 0.000 1.112 239 L HN 0.097 nan 8.230 nan 0.000 0.458 240 K N 2.877 123.273 120.400 -0.006 0.000 2.355 240 K HA 0.135 4.454 4.320 -0.002 0.000 0.270 240 K C -1.889 174.699 176.600 -0.020 0.000 1.003 240 K CA -1.225 55.045 56.287 -0.029 0.000 0.957 240 K CB 0.314 32.792 32.500 -0.036 0.000 0.939 240 K HN 0.307 nan 8.250 nan 0.000 0.482 241 P HA -0.191 nan 4.420 nan 0.000 0.220 241 P C 0.251 177.557 177.300 0.010 0.000 1.144 241 P CA 1.340 64.434 63.100 -0.010 0.000 0.800 241 P CB 0.213 31.901 31.700 -0.020 0.000 0.772 242 E N -0.029 120.167 120.200 -0.007 0.000 2.204 242 E HA -0.016 4.333 4.350 -0.002 0.000 0.195 242 E C 0.953 177.555 176.600 0.004 0.000 0.990 242 E CA 0.568 56.961 56.400 -0.012 0.000 0.821 242 E CB -0.550 29.132 29.700 -0.030 0.000 0.750 242 E HN 0.407 nan 8.360 nan 0.000 0.477 243 I N 1.922 122.510 120.570 0.029 0.000 2.291 243 I HA 0.106 4.275 4.170 -0.002 0.000 0.290 243 I C 0.363 176.560 176.117 0.134 0.000 1.050 243 I CA -0.414 60.926 61.300 0.067 0.000 1.245 243 I CB 0.828 38.862 38.000 0.057 0.000 1.405 243 I HN -0.036 nan 8.210 nan 0.000 0.478 244 Q N 5.361 125.262 119.800 0.169 0.000 2.308 244 Q HA 0.622 4.961 4.340 -0.002 0.000 0.207 244 Q C -0.658 175.582 176.000 0.399 0.000 1.035 244 Q CA -0.544 55.426 55.803 0.278 0.000 1.008 244 Q CB 1.911 30.797 28.738 0.247 0.000 1.168 244 Q HN 0.532 nan 8.270 nan 0.000 0.565 245 I N 0.733 121.553 120.570 0.416 0.000 2.608 245 I HA 0.397 4.566 4.170 -0.002 0.000 0.295 245 I C -0.840 175.390 176.117 0.188 0.000 1.049 245 I CA -0.635 60.866 61.300 0.335 0.000 1.063 245 I CB 1.844 40.017 38.000 0.288 0.000 1.248 245 I HN 0.383 nan 8.210 nan 0.000 0.424 246 I N 3.977 124.609 120.570 0.103 0.000 2.362 246 I HA 0.395 4.564 4.170 -0.002 0.000 0.289 246 I C 0.487 176.587 176.117 -0.028 0.000 0.994 246 I CA -0.426 60.792 61.300 -0.137 0.000 1.158 246 I CB 1.761 39.593 38.000 -0.280 0.000 1.315 246 I HN 0.640 nan 8.210 nan 0.000 0.451 247 G N 3.995 112.740 108.800 -0.091 0.000 2.325 247 G HA2 0.588 4.547 3.960 -0.002 0.000 0.298 247 G HA3 0.588 4.547 3.960 -0.002 0.000 0.298 247 G C -0.555 174.179 174.900 -0.276 0.000 1.134 247 G CA -0.079 44.982 45.100 -0.065 0.000 0.876 247 G HN 0.523 nan 8.290 nan 0.000 0.452 248 T N 0.101 114.582 114.554 -0.122 0.000 2.921 248 T HA 0.745 5.094 4.350 -0.002 0.000 0.297 248 T C -0.057 174.669 174.700 0.044 0.000 1.013 248 T CA 0.176 62.219 62.100 -0.095 0.000 0.990 248 T CB 1.835 70.701 68.868 -0.004 0.000 1.023 248 T HN 1.660 nan 8.240 nan 0.000 0.447 249 G N 0.594 109.424 108.800 0.050 0.000 2.952 249 G HA2 0.451 4.411 3.960 -0.002 0.000 0.431 249 G HA3 0.451 4.411 3.960 -0.002 0.000 0.431 249 G C 0.552 175.591 174.900 0.231 0.000 1.325 249 G CA 0.010 45.211 45.100 0.168 0.000 1.146 249 G HN 1.540 nan 8.290 nan 0.000 0.581 250 G N 0.335 109.231 108.800 0.160 0.000 2.179 250 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.257 250 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.257 250 G C 0.525 175.510 174.900 0.140 0.000 1.010 250 G CA 0.598 45.785 45.100 0.145 0.000 0.736 250 G HN 1.502 nan 8.290 nan 0.000 0.513 251 I N 0.286 120.925 120.570 0.116 0.000 2.322 251 I HA 0.333 4.503 4.170 -0.002 0.000 0.292 251 I C 1.136 177.284 176.117 0.052 0.000 1.060 251 I CA 0.260 61.625 61.300 0.109 0.000 1.309 251 I CB 1.286 39.334 38.000 0.080 0.000 1.415 251 I HN 0.365 nan 8.210 nan 0.000 0.492 252 E N 3.698 123.924 120.200 0.043 0.000 2.502 252 E HA 0.039 4.388 4.350 -0.002 0.000 0.206 252 E C 0.307 176.890 176.600 -0.030 0.000 0.821 252 E CA 0.166 56.558 56.400 -0.013 0.000 1.354 252 E CB 0.791 30.485 29.700 -0.009 0.000 1.336 252 E HN 0.699 nan 8.360 nan 0.000 0.675 253 T N -3.345 111.219 114.554 0.016 0.000 2.940 253 T HA 0.520 4.870 4.350 -0.002 0.000 0.288 253 T C 1.213 175.954 174.700 0.067 0.000 1.045 253 T CA -0.251 61.856 62.100 0.011 0.000 1.018 253 T CB 1.369 70.246 68.868 0.015 0.000 1.151 253 T HN 0.011 nan 8.240 nan 0.000 0.529 254 G N -0.569 108.265 108.800 0.057 0.000 2.432 254 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 254 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 254 G C 1.276 176.284 174.900 0.179 0.000 1.135 254 G CA 1.044 46.225 45.100 0.134 0.000 0.767 254 G HN 0.865 nan 8.290 nan 0.000 0.550 255 Q N 0.227 120.094 119.800 0.112 0.000 2.079 255 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 255 Q C 1.862 177.995 176.000 0.220 0.000 0.974 255 Q CA 1.595 57.478 55.803 0.134 0.000 0.840 255 Q CB -0.109 28.665 28.738 0.060 0.000 0.898 255 Q HN 0.369 nan 8.270 nan 0.000 0.430 256 D N 0.341 120.853 120.400 0.186 0.000 2.117 256 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 256 D C 1.737 178.222 176.300 0.308 0.000 0.987 256 D CA 1.323 55.454 54.000 0.218 0.000 0.829 256 D CB -0.216 40.696 40.800 0.187 0.000 0.961 256 D HN 0.411 nan 8.370 nan 0.000 0.460 257 A N 0.702 123.718 122.820 0.327 0.000 1.902 257 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 257 A C 2.091 179.881 177.584 0.343 0.000 1.181 257 A CA 0.920 53.173 52.037 0.360 0.000 0.623 257 A CB -1.017 18.299 19.000 0.527 0.000 0.818 257 A HN 0.205 nan 8.150 nan 0.000 0.443 258 F N 1.068 121.139 119.950 0.202 0.000 2.126 258 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 258 F C 2.188 178.087 175.800 0.165 0.000 1.096 258 F CA 2.258 60.361 58.000 0.172 0.000 1.255 258 F CB -0.336 38.682 39.000 0.029 0.000 0.997 258 F HN 0.389 nan 8.300 nan 0.000 0.479 259 E N -1.189 119.108 120.200 0.161 0.000 2.077 259 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 259 E C 2.246 178.804 176.600 -0.071 0.000 0.989 259 E CA 1.346 57.747 56.400 0.002 0.000 0.800 259 E CB -0.424 29.303 29.700 0.046 0.000 0.746 259 E HN 0.530 nan 8.360 nan 0.000 0.452 260 H N 0.422 119.486 119.070 -0.011 0.000 2.353 260 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 260 H C 2.336 177.589 175.328 -0.124 0.000 1.090 260 H CA 1.154 57.175 56.048 -0.045 0.000 1.327 260 H CB -0.016 29.742 29.762 -0.007 0.000 1.383 260 H HN 0.150 nan 8.280 nan 0.000 0.508 261 L N -0.040 121.197 121.223 0.023 0.000 2.083 261 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 261 L C 2.581 179.278 176.870 -0.287 0.000 1.083 261 L CA 0.387 55.172 54.840 -0.093 0.000 0.752 261 L CB -0.315 41.765 42.059 0.035 0.000 0.899 261 L HN 0.139 nan 8.230 nan 0.000 0.433 262 L N -0.648 120.424 121.223 -0.252 0.000 2.131 262 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 262 L C 2.437 179.100 176.870 -0.346 0.000 1.092 262 L CA 1.582 56.244 54.840 -0.297 0.000 0.759 262 L CB -0.549 41.309 42.059 -0.335 0.000 0.903 262 L HN 0.309 nan 8.230 nan 0.000 0.435 263 C N -0.884 118.225 119.300 -0.319 0.000 2.446 263 C HA 0.314 4.773 4.460 -0.002 0.000 0.279 263 C C 1.952 176.592 174.990 -0.584 0.000 1.366 263 C CA 0.705 59.532 59.018 -0.318 0.000 1.763 263 C CB -0.930 26.683 27.740 -0.213 0.000 1.929 263 C HN 0.822 nan 8.230 nan 0.000 0.509 264 G N -1.154 107.172 108.800 -0.790 0.000 2.559 264 G HA2 0.163 4.122 3.960 -0.002 0.000 0.202 264 G HA3 0.163 4.122 3.960 -0.002 0.000 0.202 264 G C 0.109 174.727 174.900 -0.469 0.000 0.992 264 G CA 0.068 44.367 45.100 -1.336 0.000 0.764 264 G HN 0.721 nan 8.290 nan 0.000 0.525 265 A N 0.333 123.042 122.820 -0.185 0.000 2.445 265 A HA 0.657 4.976 4.320 -0.002 0.000 0.242 265 A C 1.325 178.963 177.584 0.090 0.000 1.075 265 A CA 1.609 53.656 52.037 0.017 0.000 0.777 265 A CB 0.503 19.523 19.000 0.032 0.000 1.013 265 A HN 0.466 nan 8.150 nan 0.000 0.493 266 T N 1.637 116.222 114.554 0.053 0.000 3.045 266 T HA 0.191 4.540 4.350 -0.002 0.000 0.239 266 T C 0.730 175.269 174.700 -0.268 0.000 1.008 266 T CA 0.445 62.523 62.100 -0.037 0.000 1.143 266 T CB -0.066 68.873 68.868 0.118 0.000 0.894 266 T HN 0.573 nan 8.240 nan 0.000 0.451 267 M N 1.336 120.647 119.600 -0.482 0.000 2.598 267 M HA 0.569 5.048 4.480 -0.002 0.000 0.317 267 M C -1.032 174.984 176.300 -0.474 0.000 1.201 267 M CA -0.846 54.060 55.300 -0.657 0.000 0.971 267 M CB 1.378 33.307 32.600 -1.119 0.000 1.657 267 M HN 0.069 nan 8.290 nan 0.000 0.470 268 L N 1.354 122.307 121.223 -0.451 0.000 2.410 268 L HA 0.494 4.833 4.340 -0.002 0.000 0.270 268 L C -0.539 176.219 176.870 -0.186 0.000 0.983 268 L CA -0.623 54.026 54.840 -0.319 0.000 0.822 268 L CB 2.236 44.100 42.059 -0.325 0.000 1.285 268 L HN 0.598 nan 8.230 nan 0.000 0.409 269 Q N 3.591 123.302 119.800 -0.148 0.000 2.342 269 Q HA 0.663 5.002 4.340 -0.002 0.000 0.267 269 Q C -1.152 174.860 176.000 0.021 0.000 1.038 269 Q CA -0.708 55.066 55.803 -0.048 0.000 0.832 269 Q CB 3.332 32.016 28.738 -0.090 0.000 1.323 269 Q HN 0.511 nan 8.270 nan 0.000 0.448 270 I N 1.134 121.760 120.570 0.094 0.000 2.389 270 I HA 0.352 4.521 4.170 -0.002 0.000 0.288 270 I C 0.548 176.700 176.117 0.058 0.000 0.999 270 I CA -0.338 60.994 61.300 0.055 0.000 1.129 270 I CB 1.660 39.652 38.000 -0.014 0.000 1.288 270 I HN 0.838 nan 8.210 nan 0.000 0.444 271 G N 2.925 111.762 108.800 0.061 0.000 2.534 271 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.224 271 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.224 271 G C 1.084 176.050 174.900 0.110 0.000 1.822 271 G CA 0.480 45.636 45.100 0.093 0.000 0.805 271 G HN 0.452 nan 8.290 nan 0.000 0.649 272 T N 2.176 116.799 114.554 0.114 0.000 2.653 272 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 272 T C 2.687 177.448 174.700 0.103 0.000 1.035 272 T CA 2.261 64.438 62.100 0.129 0.000 1.154 272 T CB -0.570 68.359 68.868 0.102 0.000 0.862 272 T HN 0.411 nan 8.240 nan 0.000 0.441 273 A N 0.915 123.759 122.820 0.040 0.000 1.933 273 A HA -0.023 4.296 4.320 -0.002 0.000 0.218 273 A C 2.249 179.803 177.584 -0.050 0.000 1.175 273 A CA 1.461 53.490 52.037 -0.014 0.000 0.628 273 A CB -0.700 18.267 19.000 -0.055 0.000 0.814 273 A HN 0.440 nan 8.150 nan 0.000 0.444 274 L N -1.178 120.006 121.223 -0.064 0.000 2.109 274 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 274 L C 2.296 179.159 176.870 -0.012 0.000 1.086 274 L CA 2.438 57.204 54.840 -0.123 0.000 0.760 274 L CB -0.811 41.175 42.059 -0.122 0.000 0.910 274 L HN 0.584 nan 8.230 nan 0.000 0.437 275 H N 0.368 119.418 119.070 -0.033 0.000 2.352 275 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 275 H C 1.960 177.266 175.328 -0.036 0.000 1.097 275 H CA 2.056 58.076 56.048 -0.047 0.000 1.311 275 H CB 0.346 30.051 29.762 -0.096 0.000 1.377 275 H HN 0.421 nan 8.280 nan 0.000 0.504 276 K N -0.055 120.449 120.400 0.172 0.000 2.116 276 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 276 K C 2.177 178.792 176.600 0.024 0.000 1.052 276 K CA 1.014 57.367 56.287 0.111 0.000 0.952 276 K CB 0.235 32.785 32.500 0.084 0.000 0.729 276 K HN 0.311 nan 8.250 nan 0.000 0.446 277 E N -0.067 120.117 120.200 -0.027 0.000 2.307 277 E HA 0.045 4.394 4.350 -0.002 0.000 0.195 277 E C 0.241 176.787 176.600 -0.089 0.000 0.975 277 E CA 0.398 56.757 56.400 -0.069 0.000 0.878 277 E CB 0.538 30.170 29.700 -0.113 0.000 0.845 277 E HN 0.308 nan 8.360 nan 0.000 0.488 278 G N 0.495 109.231 108.800 -0.107 0.000 2.712 278 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.683 278 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.683 278 G C -2.155 172.603 174.900 -0.236 0.000 1.320 278 G CA -0.408 44.615 45.100 -0.129 0.000 0.847 278 G HN 0.021 nan 8.290 nan 0.000 0.553 279 P HA -0.023 nan 4.420 nan 0.000 0.222 279 P C 2.029 179.296 177.300 -0.055 0.000 1.142 279 P CA 2.440 65.463 63.100 -0.129 0.000 0.788 279 P CB -0.026 31.597 31.700 -0.129 0.000 0.767 280 A N -0.641 122.117 122.820 -0.102 0.000 2.125 280 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 280 A C 2.088 179.585 177.584 -0.144 0.000 1.156 280 A CA 0.894 52.884 52.037 -0.079 0.000 0.671 280 A CB -1.596 17.362 19.000 -0.070 0.000 0.794 280 A HN 0.236 nan 8.150 nan 0.000 0.459 281 I N -1.476 118.922 120.570 -0.286 0.000 2.264 281 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 281 I C 2.000 177.850 176.117 -0.446 0.000 1.111 281 I CA 1.586 62.648 61.300 -0.398 0.000 1.382 281 I CB -0.144 37.531 38.000 -0.541 0.000 1.060 281 I HN 0.346 nan 8.210 nan 0.000 0.418 282 F N 1.167 121.003 119.950 -0.191 0.000 2.126 282 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 282 F C 2.254 177.934 175.800 -0.200 0.000 1.096 282 F CA 1.980 59.841 58.000 -0.232 0.000 1.255 282 F CB -1.072 37.849 39.000 -0.133 0.000 0.997 282 F HN 0.207 nan 8.300 nan 0.000 0.479 283 D N -0.143 120.278 120.400 0.034 0.000 2.144 283 D HA -0.170 4.469 4.640 -0.002 0.000 0.200 283 D C 2.391 178.661 176.300 -0.049 0.000 0.978 283 D CA 1.103 55.106 54.000 0.006 0.000 0.833 283 D CB -0.091 40.715 40.800 0.009 0.000 0.961 283 D HN 0.117 nan 8.370 nan 0.000 0.470 284 R N 0.085 120.528 120.500 -0.095 0.000 2.070 284 R HA -0.072 4.267 4.340 -0.002 0.000 0.233 284 R C 2.518 178.739 176.300 -0.132 0.000 1.137 284 R CA 1.258 57.296 56.100 -0.104 0.000 0.945 284 R CB -0.561 29.668 30.300 -0.119 0.000 0.845 284 R HN 0.307 nan 8.270 nan 0.000 0.430 285 I N 0.623 121.050 120.570 -0.238 0.000 2.394 285 I HA -0.228 3.942 4.170 -0.002 0.000 0.251 285 I C 1.954 177.925 176.117 -0.244 0.000 1.136 285 I CA 1.079 62.195 61.300 -0.307 0.000 1.425 285 I CB 0.063 37.721 38.000 -0.569 0.000 1.079 285 I HN 0.318 nan 8.210 nan 0.000 0.425 286 I N 0.734 121.176 120.570 -0.214 0.000 2.179 286 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 286 I C 2.388 178.556 176.117 0.085 0.000 1.088 286 I CA 1.487 62.819 61.300 0.054 0.000 1.357 286 I CB -0.323 37.741 38.000 0.106 0.000 1.051 286 I HN 0.142 nan 8.210 nan 0.000 0.409 287 K N 0.524 120.939 120.400 0.025 0.000 2.097 287 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 287 K C 1.978 178.593 176.600 0.024 0.000 1.049 287 K CA 1.339 57.643 56.287 0.027 0.000 0.933 287 K CB -0.110 32.393 32.500 0.004 0.000 0.717 287 K HN 0.365 nan 8.250 nan 0.000 0.442 288 E N 0.677 120.880 120.200 0.005 0.000 2.077 288 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 288 E C 1.963 178.585 176.600 0.037 0.000 0.989 288 E CA 0.836 57.238 56.400 0.003 0.000 0.800 288 E CB -0.049 29.643 29.700 -0.014 0.000 0.746 288 E HN 0.100 nan 8.360 nan 0.000 0.452 289 L N 1.662 122.952 121.223 0.112 0.000 2.056 289 L HA -0.150 4.190 4.340 -0.002 0.000 0.207 289 L C 1.831 178.785 176.870 0.140 0.000 1.078 289 L CA 1.782 56.733 54.840 0.185 0.000 0.749 289 L CB -0.208 42.076 42.059 0.374 0.000 0.901 289 L HN 0.023 nan 8.230 nan 0.000 0.433 290 E N -0.737 119.543 120.200 0.135 0.000 2.153 290 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 290 E C 1.944 178.573 176.600 0.047 0.000 0.988 290 E CA 1.084 57.551 56.400 0.112 0.000 0.811 290 E CB -0.033 29.730 29.700 0.104 0.000 0.746 290 E HN 0.504 nan 8.360 nan 0.000 0.466 291 E N 1.455 121.663 120.200 0.013 0.000 2.072 291 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 291 E C 1.833 178.383 176.600 -0.083 0.000 0.985 291 E CA 0.977 57.360 56.400 -0.029 0.000 0.801 291 E CB -0.218 29.461 29.700 -0.034 0.000 0.750 291 E HN 0.247 nan 8.360 nan 0.000 0.452 292 I N -0.031 120.468 120.570 -0.119 0.000 2.226 292 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 292 I C 2.495 178.445 176.117 -0.279 0.000 1.100 292 I CA 1.297 62.437 61.300 -0.267 0.000 1.374 292 I CB -0.266 37.487 38.000 -0.411 0.000 1.057 292 I HN 0.216 nan 8.210 nan 0.000 0.413 293 M N 0.004 119.535 119.600 -0.117 0.000 2.132 293 M HA -0.181 4.298 4.480 -0.002 0.000 0.263 293 M C 2.017 178.289 176.300 -0.046 0.000 1.065 293 M CA 1.573 56.880 55.300 0.012 0.000 1.122 293 M CB -0.529 32.209 32.600 0.230 0.000 1.365 293 M HN 0.237 nan 8.290 nan 0.000 0.411 294 N N 0.120 118.801 118.700 -0.032 0.000 2.120 294 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 294 N C 1.733 177.183 175.510 -0.100 0.000 1.024 294 N CA 1.165 54.192 53.050 -0.038 0.000 0.852 294 N CB -0.361 38.115 38.487 -0.018 0.000 1.003 294 N HN 0.392 nan 8.380 nan 0.000 0.424 295 Q N 0.833 120.548 119.800 -0.141 0.000 2.170 295 Q HA -0.032 4.307 4.340 -0.002 0.000 0.203 295 Q C 1.321 177.184 176.000 -0.229 0.000 0.976 295 Q CA 1.077 56.783 55.803 -0.163 0.000 0.858 295 Q CB -0.088 28.547 28.738 -0.171 0.000 0.907 295 Q HN 0.435 nan 8.270 nan 0.000 0.433 296 K N -0.922 119.263 120.400 -0.359 0.000 2.404 296 K HA 0.119 4.438 4.320 -0.002 0.000 0.194 296 K C 0.760 177.007 176.600 -0.587 0.000 1.023 296 K CA 0.470 56.406 56.287 -0.585 0.000 1.094 296 K CB 0.482 32.370 32.500 -1.021 0.000 0.841 296 K HN 0.306 nan 8.250 nan 0.000 0.523 297 G N 1.274 109.893 108.800 -0.302 0.000 2.147 297 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 297 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 297 G C -0.549 174.382 174.900 0.052 0.000 1.005 297 G CA -0.095 44.938 45.100 -0.112 0.000 0.713 297 G HN 0.153 nan 8.290 nan 0.000 0.515 298 Y N -0.162 120.185 120.300 0.078 0.000 2.308 298 Y HA 0.543 5.092 4.550 -0.002 0.000 0.329 298 Y C 1.405 177.390 175.900 0.141 0.000 1.111 298 Y CA -1.065 57.125 58.100 0.149 0.000 1.179 298 Y CB 1.328 39.937 38.460 0.248 0.000 1.201 298 Y HN 0.240 nan 8.280 nan 0.000 0.483 299 Q N 0.845 120.826 119.800 0.301 0.000 2.217 299 Q HA 0.208 4.547 4.340 -0.002 0.000 0.217 299 Q C -0.102 176.002 176.000 0.173 0.000 0.844 299 Q CA 0.050 55.971 55.803 0.196 0.000 0.957 299 Q CB 1.085 29.904 28.738 0.135 0.000 1.127 299 Q HN 0.550 nan 8.270 nan 0.000 0.503 300 S N -0.809 115.005 115.700 0.189 0.000 2.550 300 S HA 0.355 4.824 4.470 -0.002 0.000 0.270 300 S C 0.371 175.006 174.600 0.058 0.000 1.145 300 S CA -0.613 57.651 58.200 0.107 0.000 0.852 300 S CB 0.905 64.130 63.200 0.042 0.000 1.119 300 S HN 0.207 nan 8.310 nan 0.000 0.465 301 I N 2.675 123.205 120.570 -0.067 0.000 2.454 301 I HA -0.122 4.047 4.170 -0.002 0.000 0.254 301 I C 2.587 178.338 176.117 -0.610 0.000 1.156 301 I CA 1.463 62.498 61.300 -0.442 0.000 1.433 301 I CB -0.422 37.380 38.000 -0.331 0.000 1.082 301 I HN 0.779 nan 8.210 nan 0.000 0.432 302 A N 0.340 122.987 122.820 -0.288 0.000 2.076 302 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 302 A C 1.820 179.283 177.584 -0.201 0.000 1.160 302 A CA 1.722 53.632 52.037 -0.211 0.000 0.653 302 A CB -0.484 18.448 19.000 -0.112 0.000 0.801 302 A HN 0.353 nan 8.150 nan 0.000 0.455 303 D N -0.999 119.277 120.400 -0.205 0.000 2.263 303 D HA -0.084 4.555 4.640 -0.002 0.000 0.208 303 D C 1.000 177.128 176.300 -0.286 0.000 0.971 303 D CA 1.579 55.454 54.000 -0.209 0.000 0.867 303 D CB -0.121 40.540 40.800 -0.232 0.000 0.929 303 D HN 0.769 nan 8.370 nan 0.000 0.492 304 F N -2.530 117.192 119.950 -0.380 0.000 2.974 304 F HA 0.207 4.733 4.527 -0.002 0.000 0.357 304 F C 0.399 176.064 175.800 -0.226 0.000 1.114 304 F CA -0.793 57.010 58.000 -0.329 0.000 1.099 304 F CB -0.795 37.972 39.000 -0.388 0.000 1.205 304 F HN -0.181 nan 8.300 nan 0.000 0.535 305 H N 2.529 121.196 119.070 -0.672 0.000 3.157 305 H HA 0.269 4.824 4.556 -0.001 0.000 0.299 305 H C 1.429 176.577 175.328 -0.299 0.000 0.961 305 H CA 1.701 57.443 56.048 -0.511 0.000 1.428 305 H CB 0.662 30.159 29.762 -0.442 0.000 1.459 305 H HN 0.744 nan 8.280 nan 0.000 0.566 306 G N 4.966 113.221 108.800 -0.909 0.000 2.175 306 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.265 306 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.265 306 G C 0.945 175.700 174.900 -0.242 0.000 0.979 306 G CA 0.668 45.314 45.100 -0.756 0.000 0.663 306 G HN 0.683 nan 8.290 nan 0.000 0.533 307 K N -0.359 119.940 120.400 -0.168 0.000 2.551 307 K HA 0.312 4.631 4.320 -0.002 0.000 0.204 307 K C 0.970 177.551 176.600 -0.033 0.000 1.033 307 K CA -0.488 55.770 56.287 -0.047 0.000 1.187 307 K CB 0.246 32.743 32.500 -0.004 0.000 0.900 307 K HN 0.393 nan 8.250 nan 0.000 0.499 308 L N 2.234 123.412 121.223 -0.076 0.000 2.601 308 L HA -0.074 4.265 4.340 -0.002 0.000 0.277 308 L C -0.387 176.476 176.870 -0.011 0.000 1.219 308 L CA 0.817 55.627 54.840 -0.051 0.000 0.915 308 L CB 0.160 42.171 42.059 -0.080 0.000 1.160 308 L HN 0.008 nan 8.230 nan 0.000 0.494 309 K N 3.933 124.337 120.400 0.007 0.000 2.143 309 K HA 0.427 4.746 4.320 -0.002 0.000 0.272 309 K C -0.087 176.519 176.600 0.011 0.000 1.001 309 K CA -0.617 55.680 56.287 0.017 0.000 0.915 309 K CB 1.143 33.661 32.500 0.030 0.000 1.047 309 K HN 0.678 nan 8.250 nan 0.000 0.458 310 S N 1.829 117.535 115.700 0.009 0.000 2.672 310 S HA 0.396 4.865 4.470 -0.002 0.000 0.276 310 S C 0.341 174.947 174.600 0.010 0.000 1.207 310 S CA -0.821 57.382 58.200 0.006 0.000 1.002 310 S CB 0.688 63.889 63.200 0.002 0.000 0.998 310 S HN 0.343 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.228 121.223 0.009 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502