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 3hmg_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGQSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.187 121.587 120.400 0.000 0.000 2.414 2 D HA 0.305 4.945 4.640 -0.001 0.000 0.251 2 D C -0.213 176.087 176.300 0.000 0.000 1.252 2 D CA -0.185 53.815 54.000 0.000 0.000 0.999 2 D CB 0.600 41.401 40.800 0.000 0.000 1.093 2 D HN 0.144 nan 8.370 nan 0.000 0.515 3 L N 1.535 122.758 121.223 0.000 0.000 2.399 3 L HA 0.332 4.672 4.340 -0.001 0.000 0.266 3 L C -1.831 175.039 176.870 0.000 0.000 1.114 3 L CA -1.169 53.672 54.840 0.000 0.000 0.804 3 L CB 0.636 42.696 42.059 0.000 0.000 1.146 3 L HN 0.282 nan 8.230 nan 0.000 0.451 4 P HA 0.142 nan 4.420 nan 0.000 0.261 4 P C -0.305 176.995 177.300 0.000 0.000 1.183 4 P CA -0.136 62.964 63.100 0.000 0.000 0.761 4 P CB 0.185 31.885 31.700 0.000 0.000 0.785 5 G N 2.549 111.349 108.800 0.000 0.000 2.537 5 G HA2 0.157 4.116 3.960 -0.001 0.000 0.273 5 G HA3 0.157 4.116 3.960 -0.001 0.000 0.273 5 G C 0.843 175.743 174.900 0.000 0.000 1.189 5 G CA -0.657 44.443 45.100 0.000 0.000 0.881 5 G HN 0.623 nan 8.290 nan 0.000 0.535 6 N N -0.591 118.109 118.700 0.000 0.000 2.236 6 N HA 0.039 4.779 4.740 -0.001 0.000 0.196 6 N C -0.578 174.933 175.510 0.000 0.000 1.114 6 N CA -0.126 52.924 53.050 0.000 0.000 0.859 6 N CB 0.812 39.299 38.487 0.000 0.000 0.982 6 N HN 0.405 nan 8.380 nan 0.000 0.493 7 D N 0.986 121.386 120.400 0.000 0.000 2.481 7 D HA 0.264 4.904 4.640 -0.001 0.000 0.244 7 D C -1.253 175.047 176.300 0.000 0.000 1.057 7 D CA -0.573 53.427 54.000 0.000 0.000 0.848 7 D CB 1.269 42.069 40.800 0.000 0.000 1.388 7 D HN 0.237 nan 8.370 nan 0.000 0.475 8 N N 1.417 120.117 118.700 0.000 0.000 2.549 8 N HA 0.372 5.112 4.740 -0.001 0.000 0.281 8 N C -1.362 174.148 175.510 0.000 0.000 1.084 8 N CA -0.611 52.439 53.050 0.000 0.000 0.862 8 N CB 1.349 39.836 38.487 0.000 0.000 1.333 8 N HN 0.334 nan 8.380 nan 0.000 0.523 9 S N 0.873 116.573 115.700 0.000 0.000 2.705 9 S HA 0.750 5.220 4.470 -0.001 0.000 0.280 9 S C -0.299 174.301 174.600 0.000 0.000 1.174 9 S CA -0.625 57.575 58.200 0.000 0.000 0.823 9 S CB 1.628 64.828 63.200 0.000 0.000 1.162 9 S HN 0.704 nan 8.310 nan 0.000 0.487 10 T N -2.247 112.307 114.554 0.000 0.000 2.831 10 T HA 0.949 5.299 4.350 -0.001 0.000 0.287 10 T C -0.358 174.343 174.700 0.000 0.000 1.070 10 T CA -0.577 61.523 62.100 0.000 0.000 1.010 10 T CB 1.179 70.047 68.868 0.000 0.000 1.264 10 T HN 1.672 nan 8.240 nan 0.000 0.532 11 A N 0.054 122.874 122.820 0.000 0.000 2.569 11 A HA 0.844 5.164 4.320 -0.001 0.000 0.290 11 A C -0.679 176.905 177.584 0.000 0.000 1.136 11 A CA -0.934 51.103 52.037 0.000 0.000 0.710 11 A CB 1.488 20.488 19.000 0.000 0.000 1.303 11 A HN 0.912 nan 8.150 nan 0.000 0.413 12 T N 1.449 116.003 114.554 -0.000 0.000 2.841 12 T HA 0.572 4.922 4.350 -0.001 0.000 0.285 12 T C -1.025 173.675 174.700 -0.000 0.000 0.991 12 T CA -0.263 61.837 62.100 -0.000 0.000 0.966 12 T CB 0.952 69.820 68.868 -0.001 0.000 0.962 12 T HN 0.518 nan 8.240 nan 0.000 0.438 13 L N 2.744 123.967 121.223 0.000 0.000 2.341 13 L HA 0.680 5.019 4.340 -0.001 0.000 0.278 13 L C -1.113 175.757 176.870 0.001 0.000 1.005 13 L CA -0.609 54.231 54.840 0.000 0.000 0.818 13 L CB 1.204 43.263 42.059 0.001 0.000 1.259 13 L HN 0.777 nan 8.230 nan 0.000 0.418 14 C N 4.940 124.240 119.300 -0.000 0.000 2.441 14 C HA 0.548 5.007 4.460 -0.001 0.000 0.318 14 C C -0.053 174.938 174.990 0.001 0.000 1.222 14 C CA -0.838 58.180 59.018 -0.000 0.000 1.474 14 C CB 1.549 29.287 27.740 -0.004 0.000 2.125 14 C HN 0.566 nan 8.230 nan 0.000 0.479 15 L N 2.807 124.035 121.223 0.007 0.000 2.360 15 L HA 0.891 5.230 4.340 -0.001 0.000 0.271 15 L C 0.774 177.653 176.870 0.014 0.000 1.057 15 L CA 0.801 55.649 54.840 0.013 0.000 0.803 15 L CB 1.188 43.259 42.059 0.020 0.000 1.207 15 L HN 0.943 nan 8.230 nan 0.000 0.445 16 G N -0.637 108.173 108.800 0.017 0.000 2.600 16 G HA2 0.607 4.566 3.960 -0.001 0.000 0.293 16 G HA3 0.607 4.566 3.960 -0.001 0.000 0.293 16 G C -1.919 173.002 174.900 0.035 0.000 1.408 16 G CA -0.559 44.534 45.100 -0.013 0.000 0.782 16 G HN 0.765 nan 8.290 nan 0.000 0.482 17 H N -1.780 117.311 119.070 0.035 0.000 2.907 17 H HA 0.788 5.344 4.556 -0.001 0.000 0.361 17 H C 0.150 175.557 175.328 0.131 0.000 1.194 17 H CA -0.948 55.130 56.048 0.050 0.000 1.152 17 H CB 1.155 30.953 29.762 0.060 0.000 1.867 17 H HN 0.795 nan 8.280 nan 0.000 0.561 18 H N 0.846 119.990 119.070 0.124 0.000 2.408 18 H HA 0.777 5.333 4.556 -0.001 0.000 0.352 18 H C -0.730 174.657 175.328 0.099 0.000 1.607 18 H CA -0.703 55.377 56.048 0.055 0.000 1.445 18 H CB -0.004 29.790 29.762 0.052 0.000 1.664 18 H HN 0.976 nan 8.280 nan 0.000 0.605 19 A N -0.413 122.367 122.820 -0.067 0.000 2.605 19 A HA 0.545 4.865 4.320 -0.001 0.000 0.294 19 A C -0.888 176.578 177.584 -0.197 0.000 1.062 19 A CA -0.246 51.708 52.037 -0.138 0.000 0.682 19 A CB 0.978 19.962 19.000 -0.028 0.000 1.278 19 A HN 1.165 nan 8.150 nan 0.000 0.410 20 V N -0.781 119.030 119.914 -0.173 0.000 2.919 20 V HA 0.828 4.947 4.120 -0.001 0.000 0.316 20 V C -1.900 174.154 176.094 -0.067 0.000 1.077 20 V CA -1.462 60.762 62.300 -0.125 0.000 0.977 20 V CB 1.621 33.364 31.823 -0.134 0.000 1.039 20 V HN 0.724 nan 8.190 nan 0.000 0.441 21 P HA -0.056 nan 4.420 nan 0.000 0.218 21 P C 0.721 178.007 177.300 -0.024 0.000 1.152 21 P CA 1.479 64.562 63.100 -0.029 0.000 0.826 21 P CB 0.147 31.834 31.700 -0.022 0.000 0.790 22 N N 0.953 119.638 118.700 -0.025 0.000 2.171 22 N HA 0.123 4.863 4.740 -0.001 0.000 0.209 22 N C 0.953 176.450 175.510 -0.021 0.000 1.036 22 N CA 1.174 54.213 53.050 -0.019 0.000 1.042 22 N CB -1.333 37.144 38.487 -0.016 0.000 1.280 22 N HN 0.237 nan 8.380 nan 0.000 0.548 23 G N -1.449 107.338 108.800 -0.022 0.000 2.788 23 G HA2 0.004 3.964 3.960 -0.001 0.000 0.686 23 G HA3 0.004 3.964 3.960 -0.001 0.000 0.686 23 G C -1.151 173.743 174.900 -0.010 0.000 1.147 23 G CA -0.158 44.931 45.100 -0.020 0.000 0.755 23 G HN 0.678 nan 8.290 nan 0.000 0.634 24 T N 3.292 117.842 114.554 -0.006 0.000 2.829 24 T HA 0.637 4.987 4.350 -0.001 0.000 0.280 24 T C 0.481 175.180 174.700 -0.001 0.000 0.999 24 T CA -0.856 61.242 62.100 -0.002 0.000 0.983 24 T CB 1.427 70.295 68.868 0.001 0.000 0.968 24 T HN 0.583 nan 8.240 nan 0.000 0.446 25 L N 2.889 124.112 121.223 -0.001 0.000 2.397 25 L HA 0.603 4.942 4.340 -0.001 0.000 0.271 25 L C 0.315 177.185 176.870 -0.000 0.000 1.148 25 L CA -0.247 54.593 54.840 -0.001 0.000 0.825 25 L CB 0.460 42.518 42.059 -0.002 0.000 1.117 25 L HN 0.408 nan 8.230 nan 0.000 0.456 26 V N 2.693 122.607 119.914 -0.000 0.000 3.102 26 V HA 0.496 4.615 4.120 -0.001 0.000 0.312 26 V C -0.111 175.981 176.094 -0.002 0.000 1.135 26 V CA -1.019 61.282 62.300 0.001 0.000 1.022 26 V CB 2.978 34.803 31.823 0.003 0.000 1.056 26 V HN 0.719 nan 8.190 nan 0.000 0.436 27 K N 1.352 121.750 120.400 -0.003 0.000 2.087 27 K HA 0.670 4.990 4.320 -0.001 0.000 0.255 27 K C -0.507 176.090 176.600 -0.005 0.000 0.988 27 K CA -0.367 55.916 56.287 -0.007 0.000 0.915 27 K CB 1.746 34.239 32.500 -0.012 0.000 1.043 27 K HN 0.719 nan 8.250 nan 0.000 0.457 28 T N 0.557 115.108 114.554 -0.006 0.000 2.716 28 T HA 0.366 4.716 4.350 -0.001 0.000 0.286 28 T C 1.396 176.092 174.700 -0.006 0.000 1.052 28 T CA -0.709 61.388 62.100 -0.005 0.000 1.024 28 T CB 1.224 70.090 68.868 -0.004 0.000 1.349 28 T HN 0.467 nan 8.240 nan 0.000 0.525 29 I N 1.002 121.569 120.570 -0.005 0.000 2.406 29 I HA -0.072 4.098 4.170 -0.001 0.000 0.249 29 I C 2.190 178.303 176.117 -0.006 0.000 1.122 29 I CA 1.345 62.641 61.300 -0.006 0.000 1.431 29 I CB 0.173 38.171 38.000 -0.004 0.000 1.087 29 I HN 0.765 nan 8.210 nan 0.000 0.424 30 T N -3.688 110.863 114.554 -0.005 0.000 3.069 30 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 30 T C 0.308 175.005 174.700 -0.004 0.000 1.053 30 T CA -0.284 61.814 62.100 -0.004 0.000 0.964 30 T CB 0.142 69.008 68.868 -0.004 0.000 1.005 30 T HN 0.034 nan 8.240 nan 0.000 0.532 31 D N 0.592 120.989 120.400 -0.005 0.000 2.857 31 D HA 0.240 4.879 4.640 -0.001 0.000 0.227 31 D C -0.327 175.970 176.300 -0.006 0.000 1.192 31 D CA -0.364 53.633 54.000 -0.005 0.000 0.857 31 D CB 2.691 43.489 40.800 -0.004 0.000 1.645 31 D HN -0.005 nan 8.370 nan 0.000 0.482 32 D N 0.614 121.011 120.400 -0.006 0.000 2.240 32 D HA -0.022 4.617 4.640 -0.001 0.000 0.206 32 D C -0.405 175.891 176.300 -0.007 0.000 0.963 32 D CA 1.236 55.231 54.000 -0.008 0.000 0.863 32 D CB 0.623 41.418 40.800 -0.008 0.000 0.973 32 D HN 0.249 nan 8.370 nan 0.000 0.501 33 Q N 0.245 120.042 119.800 -0.005 0.000 2.274 33 Q HA 0.495 4.835 4.340 -0.001 0.000 0.268 33 Q C -1.289 174.709 176.000 -0.003 0.000 1.015 33 Q CA -0.374 55.427 55.803 -0.004 0.000 0.775 33 Q CB 3.089 31.825 28.738 -0.004 0.000 1.256 33 Q HN 0.183 nan 8.270 nan 0.000 0.442 34 I N 0.627 121.195 120.570 -0.002 0.000 2.686 34 I HA 0.374 4.543 4.170 -0.001 0.000 0.295 34 I C -1.108 175.009 176.117 -0.000 0.000 1.114 34 I CA -0.674 60.625 61.300 -0.001 0.000 1.038 34 I CB 2.043 40.043 38.000 -0.001 0.000 1.238 34 I HN 0.620 nan 8.210 nan 0.000 0.420 35 E N 6.387 126.587 120.200 0.001 0.000 2.194 35 E HA 0.433 4.782 4.350 -0.001 0.000 0.284 35 E C -1.079 175.522 176.600 0.001 0.000 1.035 35 E CA -0.551 55.850 56.400 0.001 0.000 0.836 35 E CB 1.262 30.962 29.700 0.000 0.000 1.070 35 E HN 0.469 nan 8.360 nan 0.000 0.401 36 V N 1.363 121.278 119.914 0.001 0.000 2.994 36 V HA 0.302 4.421 4.120 -0.001 0.000 0.318 36 V C 1.137 177.230 176.094 -0.001 0.000 1.085 36 V CA -0.700 61.603 62.300 0.004 0.000 0.998 36 V CB 1.380 33.208 31.823 0.009 0.000 1.063 36 V HN 0.674 nan 8.190 nan 0.000 0.447 37 T N 1.668 116.222 114.554 -0.000 0.000 2.849 37 T HA -0.041 4.309 4.350 -0.001 0.000 0.270 37 T C 0.611 175.305 174.700 -0.010 0.000 1.066 37 T CA 2.445 64.529 62.100 -0.027 0.000 1.130 37 T CB -0.578 68.281 68.868 -0.015 0.000 0.864 37 T HN 0.929 nan 8.240 nan 0.000 0.481 38 N N -1.283 117.424 118.700 0.011 0.000 2.935 38 N HA 0.529 5.268 4.740 -0.001 0.000 0.248 38 N C -1.858 173.662 175.510 0.017 0.000 1.276 38 N CA -0.012 53.047 53.050 0.014 0.000 0.906 38 N CB 1.012 39.515 38.487 0.027 0.000 1.564 38 N HN 0.128 nan 8.380 nan 0.000 0.500 39 A N 0.193 123.021 122.820 0.015 0.000 2.568 39 A HA 0.867 5.187 4.320 -0.001 0.000 0.291 39 A C -1.378 176.216 177.584 0.016 0.000 1.159 39 A CA -0.479 51.567 52.037 0.015 0.000 0.679 39 A CB 1.152 20.160 19.000 0.013 0.000 1.285 39 A HN 0.515 nan 8.150 nan 0.000 0.428 40 T N 0.673 115.238 114.554 0.018 0.000 2.909 40 T HA 0.539 4.889 4.350 -0.001 0.000 0.299 40 T C -1.034 173.681 174.700 0.024 0.000 1.073 40 T CA -0.351 61.760 62.100 0.018 0.000 0.999 40 T CB 1.694 70.572 68.868 0.017 0.000 1.098 40 T HN 0.707 nan 8.240 nan 0.000 0.477 41 E N 1.622 121.836 120.200 0.024 0.000 2.259 41 E HA 0.288 4.637 4.350 -0.001 0.000 0.281 41 E C 0.001 176.627 176.600 0.043 0.000 1.037 41 E CA -0.209 56.210 56.400 0.031 0.000 0.854 41 E CB 0.365 30.080 29.700 0.025 0.000 1.051 41 E HN 0.543 nan 8.360 nan 0.000 0.409 42 L N 3.472 124.739 121.223 0.073 0.000 2.693 42 L HA 0.266 4.606 4.340 -0.001 0.000 0.235 42 L C -0.305 176.658 176.870 0.155 0.000 1.127 42 L CA -0.161 54.745 54.840 0.109 0.000 0.914 42 L CB 0.657 42.827 42.059 0.185 0.000 1.193 42 L HN 0.298 nan 8.230 nan 0.000 0.502 43 V N 0.820 120.802 119.914 0.114 0.000 2.347 43 V HA 0.207 4.327 4.120 -0.001 0.000 0.280 43 V C -0.060 176.070 176.094 0.061 0.000 1.021 43 V CA -0.567 61.796 62.300 0.105 0.000 0.847 43 V CB 1.553 33.406 31.823 0.050 0.000 0.990 43 V HN 0.137 nan 8.190 nan 0.000 0.444 44 Q N 3.821 123.657 119.800 0.060 0.000 2.307 44 Q HA 0.263 4.603 4.340 -0.001 0.000 0.259 44 Q C 0.596 176.624 176.000 0.047 0.000 0.998 44 Q CA 0.287 56.118 55.803 0.046 0.000 0.923 44 Q CB 1.240 30.005 28.738 0.045 0.000 1.196 44 Q HN 0.821 nan 8.270 nan 0.000 0.416 45 S N 1.160 116.883 115.700 0.039 0.000 2.730 45 S HA 0.336 4.806 4.470 -0.001 0.000 0.244 45 S C -0.283 174.341 174.600 0.041 0.000 1.022 45 S CA -0.068 58.155 58.200 0.039 0.000 1.014 45 S CB 0.018 63.234 63.200 0.026 0.000 0.963 45 S HN 0.527 nan 8.310 nan 0.000 0.540 46 S N 0.411 116.135 115.700 0.040 0.000 2.549 46 S HA 0.782 5.251 4.470 -0.001 0.000 0.280 46 S C -0.621 174.003 174.600 0.039 0.000 1.109 46 S CA -0.602 57.620 58.200 0.037 0.000 0.905 46 S CB 1.881 65.099 63.200 0.029 0.000 1.081 46 S HN 0.143 nan 8.310 nan 0.000 0.477 47 S N 0.201 115.924 115.700 0.038 0.000 2.718 47 S HA 0.582 5.052 4.470 -0.001 0.000 0.300 47 S C 1.423 176.042 174.600 0.031 0.000 1.117 47 S CA 0.086 58.308 58.200 0.038 0.000 1.002 47 S CB 1.177 64.401 63.200 0.039 0.000 1.092 47 S HN 1.091 nan 8.310 nan 0.000 0.542 48 T N -0.195 114.377 114.554 0.030 0.000 2.942 48 T HA 0.254 4.604 4.350 -0.001 0.000 0.265 48 T C 1.422 176.136 174.700 0.022 0.000 1.062 48 T CA 1.306 63.421 62.100 0.025 0.000 1.139 48 T CB -0.619 68.264 68.868 0.025 0.000 0.883 48 T HN 1.739 nan 8.240 nan 0.000 0.468 49 G N 0.996 109.810 108.800 0.024 0.000 2.179 49 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.220 49 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.220 49 G C -0.117 174.794 174.900 0.019 0.000 0.990 49 G CA 0.005 45.117 45.100 0.020 0.000 0.646 49 G HN 0.723 nan 8.290 nan 0.000 0.517 50 K N 0.162 120.575 120.400 0.021 0.000 2.422 50 K HA 0.617 4.937 4.320 -0.001 0.000 0.251 50 K C -0.430 176.185 176.600 0.025 0.000 0.933 50 K CA -0.938 55.361 56.287 0.019 0.000 0.798 50 K CB 2.433 34.944 32.500 0.017 0.000 1.238 50 K HN 0.172 nan 8.250 nan 0.000 0.428 51 I N 2.112 122.695 120.570 0.022 0.000 2.337 51 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 51 I C 0.192 176.331 176.117 0.037 0.000 1.046 51 I CA -0.603 60.716 61.300 0.032 0.000 1.324 51 I CB 0.529 38.539 38.000 0.017 0.000 1.409 51 I HN 0.388 nan 8.210 nan 0.000 0.494 52 c N 6.143 124.773 118.600 0.051 0.000 2.648 52 c HA -0.009 4.561 4.570 -0.001 0.000 0.419 52 c C 1.792 175.916 174.090 0.057 0.000 1.352 52 c CA -0.683 55.674 56.329 0.047 0.000 1.816 52 c CB -0.489 42.050 42.510 0.049 0.000 2.598 52 c HN 0.789 nan 8.230 nan 0.000 0.598 53 N N 2.696 121.420 118.700 0.040 0.000 2.471 53 N HA -0.052 4.687 4.740 -0.001 0.000 0.205 53 N C -0.245 175.291 175.510 0.042 0.000 1.251 53 N CA 0.498 53.573 53.050 0.041 0.000 0.843 53 N CB -0.198 38.304 38.487 0.025 0.000 1.044 53 N HN 0.731 nan 8.380 nan 0.000 0.461 54 N N 0.098 118.821 118.700 0.040 0.000 2.516 54 N HA 0.153 4.893 4.740 -0.001 0.000 0.268 54 N C -2.727 172.761 175.510 -0.036 0.000 1.096 54 N CA -0.862 52.190 53.050 0.004 0.000 0.954 54 N CB 2.688 41.174 38.487 -0.001 0.000 1.676 54 N HN -0.144 nan 8.380 nan 0.000 0.490 55 P HA 0.053 nan 4.420 nan 0.000 0.245 55 P C -0.423 176.770 177.300 -0.178 0.000 1.212 55 P CA 0.579 63.566 63.100 -0.188 0.000 0.774 55 P CB 0.218 31.771 31.700 -0.246 0.000 0.999 56 H N 0.382 119.508 119.070 0.094 0.000 2.483 56 H HA 0.309 4.866 4.556 0.001 0.000 0.338 56 H C 0.476 175.856 175.328 0.087 0.000 1.152 56 H CA -0.690 55.433 56.048 0.125 0.000 1.264 56 H CB 1.250 31.150 29.762 0.229 0.000 1.510 56 H HN -0.101 nan 8.280 nan 0.000 0.530 57 R N 2.154 122.776 120.500 0.204 0.000 2.357 57 R HA 0.120 4.460 4.340 -0.001 0.000 0.330 57 R C -0.319 176.064 176.300 0.138 0.000 1.102 57 R CA -0.184 56.002 56.100 0.142 0.000 0.974 57 R CB -0.492 29.887 30.300 0.131 0.000 1.002 57 R HN 0.358 nan 8.270 nan 0.000 0.463 58 I N 4.478 125.103 120.570 0.091 0.000 2.312 58 I HA 0.086 4.256 4.170 -0.001 0.000 0.291 58 I C -0.321 175.796 176.117 -0.001 0.000 1.031 58 I CA -0.406 60.912 61.300 0.030 0.000 1.293 58 I CB 1.170 39.181 38.000 0.019 0.000 1.403 58 I HN 0.308 nan 8.210 nan 0.000 0.484 59 L N 7.464 128.654 121.223 -0.055 0.000 2.262 59 L HA 0.370 4.710 4.340 -0.001 0.000 0.288 59 L C -0.179 176.465 176.870 -0.377 0.000 1.035 59 L CA -0.106 54.648 54.840 -0.143 0.000 0.820 59 L CB 0.678 42.667 42.059 -0.117 0.000 1.204 59 L HN 0.442 nan 8.230 nan 0.000 0.424 60 D N 3.121 123.386 120.400 -0.225 0.000 2.348 60 D HA 0.141 4.781 4.640 -0.001 0.000 0.253 60 D C 0.988 177.106 176.300 -0.304 0.000 1.161 60 D CA 0.441 54.295 54.000 -0.242 0.000 0.876 60 D CB 1.978 42.720 40.800 -0.097 0.000 1.160 60 D HN 0.753 nan 8.370 nan 0.000 0.459 61 G N 3.710 112.199 108.800 -0.519 0.000 2.623 61 G HA2 0.003 3.962 3.960 -0.001 0.000 0.214 61 G HA3 0.003 3.962 3.960 -0.001 0.000 0.214 61 G C 1.459 176.329 174.900 -0.050 0.000 1.138 61 G CA 0.438 45.198 45.100 -0.566 0.000 0.794 61 G HN 0.758 nan 8.290 nan 0.000 0.535 62 I N 0.653 121.219 120.570 -0.006 0.000 4.904 62 I HA -0.376 3.794 4.170 -0.001 0.000 0.038 62 I C 0.864 177.014 176.117 0.055 0.000 0.635 62 I CA 2.149 63.484 61.300 0.059 0.000 0.225 62 I CB -0.734 37.344 38.000 0.129 0.000 0.329 62 I HN 0.421 nan 8.210 nan 0.000 0.150 63 D N 1.461 121.912 120.400 0.085 0.000 2.670 63 D HA 0.354 4.994 4.640 -0.001 0.000 0.255 63 D C -0.679 175.585 176.300 -0.060 0.000 1.286 63 D CA -0.117 53.897 54.000 0.023 0.000 0.830 63 D CB 0.064 40.914 40.800 0.082 0.000 1.065 63 D HN 0.318 nan 8.370 nan 0.000 0.486 64 c N 1.136 119.699 118.600 -0.062 0.000 2.408 64 c HA 0.719 5.289 4.570 -0.001 0.000 0.321 64 c C 0.670 174.682 174.090 -0.130 0.000 1.245 64 c CA -0.682 55.547 56.329 -0.168 0.000 1.523 64 c CB 0.942 43.291 42.510 -0.268 0.000 2.178 64 c HN 0.475 nan 8.230 nan 0.000 0.488 65 T N 0.678 115.164 114.554 -0.113 0.000 2.828 65 T HA 0.271 4.621 4.350 -0.001 0.000 0.290 65 T C 1.063 175.572 174.700 -0.318 0.000 1.019 65 T CA -0.534 61.495 62.100 -0.117 0.000 1.031 65 T CB 0.557 69.395 68.868 -0.050 0.000 1.001 65 T HN 0.488 nan 8.240 nan 0.000 0.531 66 L N 1.117 121.955 121.223 -0.640 0.000 2.042 66 L HA -0.027 4.312 4.340 -0.001 0.000 0.210 66 L C 2.219 178.722 176.870 -0.612 0.000 1.076 66 L CA 1.583 55.779 54.840 -1.072 0.000 0.749 66 L CB -0.922 40.317 42.059 -1.367 0.000 0.893 66 L HN 0.724 nan 8.230 nan 0.000 0.432 67 I N -0.124 120.190 120.570 -0.428 0.000 2.226 67 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 67 I C 2.176 178.136 176.117 -0.262 0.000 1.100 67 I CA 1.310 62.401 61.300 -0.349 0.000 1.374 67 I CB -1.492 36.358 38.000 -0.249 0.000 1.057 67 I HN 0.354 nan 8.210 nan 0.000 0.413 68 D N 1.014 121.324 120.400 -0.150 0.000 2.144 68 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 68 D C 2.276 178.487 176.300 -0.148 0.000 0.978 68 D CA 1.427 55.367 54.000 -0.100 0.000 0.833 68 D CB 0.060 40.850 40.800 -0.017 0.000 0.961 68 D HN 0.281 nan 8.370 nan 0.000 0.470 69 A N 1.045 123.733 122.820 -0.221 0.000 1.940 69 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 69 A C 2.213 179.728 177.584 -0.114 0.000 1.176 69 A CA 1.112 53.051 52.037 -0.163 0.000 0.631 69 A CB -0.692 18.116 19.000 -0.322 0.000 0.814 69 A HN 0.255 nan 8.150 nan 0.000 0.446 70 L N -0.404 120.677 121.223 -0.236 0.000 2.005 70 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 70 L C 2.310 179.093 176.870 -0.145 0.000 1.072 70 L CA 1.743 56.427 54.840 -0.259 0.000 0.744 70 L CB -0.369 41.410 42.059 -0.467 0.000 0.895 70 L HN 0.385 nan 8.230 nan 0.000 0.433 71 L N -0.241 120.835 121.223 -0.245 0.000 2.141 71 L HA 0.035 4.374 4.340 -0.001 0.000 0.209 71 L C 1.340 178.173 176.870 -0.062 0.000 1.094 71 L CA 0.864 55.529 54.840 -0.291 0.000 0.763 71 L CB -0.827 40.787 42.059 -0.742 0.000 0.908 71 L HN 0.655 nan 8.230 nan 0.000 0.437 72 G N 0.607 109.415 108.800 0.013 0.000 2.288 72 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.205 72 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.205 72 G C -0.121 174.861 174.900 0.136 0.000 1.071 72 G CA -0.133 45.010 45.100 0.073 0.000 0.788 72 G HN 0.313 nan 8.290 nan 0.000 0.491 73 D N 0.297 120.789 120.400 0.154 0.000 2.533 73 D HA 0.126 4.766 4.640 -0.001 0.000 0.236 73 D C -0.085 176.245 176.300 0.051 0.000 1.137 73 D CA -0.874 53.194 54.000 0.114 0.000 0.867 73 D CB 1.101 41.976 40.800 0.125 0.000 1.170 73 D HN 0.163 nan 8.370 nan 0.000 0.474 74 P HA -0.208 nan 4.420 nan 0.000 0.216 74 P C 1.259 178.623 177.300 0.107 0.000 1.154 74 P CA 1.561 64.707 63.100 0.075 0.000 0.865 74 P CB -0.239 31.510 31.700 0.080 0.000 0.789 75 H N -1.578 117.536 119.070 0.073 0.000 2.545 75 H HA 0.030 4.585 4.556 -0.001 0.000 0.282 75 H C 0.399 175.775 175.328 0.080 0.000 1.020 75 H CA 0.948 57.045 56.048 0.083 0.000 1.243 75 H CB -0.780 29.055 29.762 0.122 0.000 1.377 75 H HN 0.132 nan 8.280 nan 0.000 0.581 76 c N 1.488 119.926 118.600 -0.270 0.000 2.780 76 c HA 0.142 4.712 4.570 -0.001 0.000 0.287 76 c C 1.576 175.718 174.090 0.087 0.000 1.288 76 c CA -0.537 55.734 56.329 -0.097 0.000 1.713 76 c CB -0.350 42.076 42.510 -0.140 0.000 1.955 76 c HN 0.459 nan 8.230 nan 0.000 0.613 77 D N 1.631 122.049 120.400 0.030 0.000 2.309 77 D HA -0.094 4.545 4.640 -0.001 0.000 0.212 77 D C 2.042 178.346 176.300 0.006 0.000 0.968 77 D CA 0.983 55.007 54.000 0.039 0.000 0.882 77 D CB 0.088 40.907 40.800 0.031 0.000 0.918 77 D HN 0.358 nan 8.370 nan 0.000 0.503 78 V N 0.096 119.957 119.914 -0.089 0.000 2.568 78 V HA -0.226 3.893 4.120 -0.001 0.000 0.253 78 V C 1.713 177.622 176.094 -0.308 0.000 1.072 78 V CA 1.166 63.311 62.300 -0.258 0.000 1.084 78 V CB -0.803 30.717 31.823 -0.504 0.000 0.676 78 V HN 0.099 nan 8.190 nan 0.000 0.469 79 F N -0.032 119.929 119.950 0.018 0.000 2.731 79 F HA 0.205 4.732 4.527 -0.001 0.000 0.304 79 F C 1.351 177.211 175.800 0.099 0.000 1.133 79 F CA -0.338 57.700 58.000 0.064 0.000 1.380 79 F CB -0.574 38.474 39.000 0.080 0.000 1.079 79 F HN 0.202 nan 8.300 nan 0.000 0.550 80 Q N 1.173 121.079 119.800 0.176 0.000 2.274 80 Q HA -0.026 4.313 4.340 -0.001 0.000 0.280 80 Q C 0.262 176.366 176.000 0.173 0.000 1.047 80 Q CA 0.149 56.052 55.803 0.166 0.000 0.907 80 Q CB 0.149 28.947 28.738 0.100 0.000 1.171 80 Q HN 0.249 nan 8.270 nan 0.000 0.381 81 N N 0.777 119.606 118.700 0.215 0.000 2.741 81 N HA -0.153 4.587 4.740 -0.001 0.000 0.251 81 N C -0.543 175.082 175.510 0.192 0.000 1.112 81 N CA 0.932 54.094 53.050 0.187 0.000 0.750 81 N CB -0.556 38.002 38.487 0.118 0.000 1.119 81 N HN 0.565 nan 8.380 nan 0.000 0.561 82 E N -0.013 120.355 120.200 0.280 0.000 2.397 82 E HA 0.407 4.756 4.350 -0.001 0.000 0.254 82 E C 0.282 177.084 176.600 0.336 0.000 1.231 82 E CA 0.454 57.047 56.400 0.322 0.000 0.954 82 E CB 0.721 30.695 29.700 0.456 0.000 1.024 82 E HN 0.139 nan 8.360 nan 0.000 0.481 83 T N 0.573 115.318 114.554 0.318 0.000 2.923 83 T HA 0.582 4.931 4.350 -0.001 0.000 0.311 83 T C -1.721 173.130 174.700 0.252 0.000 1.183 83 T CA -0.671 61.480 62.100 0.085 0.000 1.020 83 T CB 0.569 69.439 68.868 0.004 0.000 1.165 83 T HN 0.495 nan 8.240 nan 0.000 0.482 84 W N 1.792 123.135 121.300 0.073 0.000 3.146 84 W HA 0.656 5.316 4.660 -0.001 0.000 0.319 84 W C -0.506 176.036 176.519 0.039 0.000 1.258 84 W CA -0.805 56.574 57.345 0.057 0.000 1.189 84 W CB 0.325 29.835 29.460 0.084 0.000 1.412 84 W HN 0.363 nan 8.180 nan 0.000 0.567 85 D N 0.618 121.142 120.400 0.207 0.000 2.262 85 D HA 0.103 4.743 4.640 -0.001 0.000 0.212 85 D C -0.413 175.945 176.300 0.097 0.000 0.964 85 D CA 0.937 55.029 54.000 0.153 0.000 0.875 85 D CB 0.639 41.569 40.800 0.217 0.000 0.996 85 D HN 0.213 nan 8.370 nan 0.000 0.497 86 L N 0.468 121.742 121.223 0.085 0.000 2.441 86 L HA 0.371 4.711 4.340 -0.001 0.000 0.270 86 L C -1.571 175.281 176.870 -0.030 0.000 0.973 86 L CA -0.812 53.944 54.840 -0.139 0.000 0.842 86 L CB 1.657 43.426 42.059 -0.484 0.000 1.239 86 L HN -0.231 nan 8.230 nan 0.000 0.406 87 F N 5.375 125.105 119.950 -0.366 0.000 2.404 87 F HA 0.630 5.157 4.527 -0.000 0.000 0.345 87 F C -0.414 175.164 175.800 -0.370 0.000 1.110 87 F CA -0.336 57.306 58.000 -0.597 0.000 1.130 87 F CB 1.178 39.495 39.000 -1.139 0.000 1.129 87 F HN 0.228 nan 8.300 nan 0.000 0.500 88 V N 6.115 125.821 119.914 -0.347 0.000 2.350 88 V HA 0.227 4.347 4.120 -0.001 0.000 0.276 88 V C -0.305 175.715 176.094 -0.122 0.000 1.028 88 V CA -0.769 61.427 62.300 -0.174 0.000 0.860 88 V CB 1.230 32.948 31.823 -0.175 0.000 0.990 88 V HN 0.684 nan 8.190 nan 0.000 0.453 89 E N 4.832 125.034 120.200 0.003 0.000 2.227 89 E HA 0.437 4.787 4.350 -0.001 0.000 0.282 89 E C -0.544 176.045 176.600 -0.018 0.000 1.015 89 E CA -0.791 55.621 56.400 0.020 0.000 0.823 89 E CB 1.384 31.098 29.700 0.023 0.000 1.081 89 E HN 0.425 nan 8.360 nan 0.000 0.396 90 R N 0.937 121.426 120.500 -0.018 0.000 2.486 90 R HA 0.150 4.490 4.340 -0.001 0.000 0.286 90 R C 1.052 177.358 176.300 0.009 0.000 0.999 90 R CA -0.280 55.815 56.100 -0.008 0.000 0.993 90 R CB 1.241 31.540 30.300 -0.002 0.000 1.084 90 R HN 0.630 nan 8.270 nan 0.000 0.487 91 S N 1.057 116.764 115.700 0.012 0.000 2.453 91 S HA -0.134 4.336 4.470 -0.001 0.000 0.231 91 S C 1.314 175.938 174.600 0.039 0.000 1.005 91 S CA 0.715 58.925 58.200 0.018 0.000 0.949 91 S CB -0.130 63.077 63.200 0.011 0.000 0.774 91 S HN 0.669 nan 8.310 nan 0.000 0.510 92 K N 1.819 122.251 120.400 0.054 0.000 2.442 92 K HA 0.246 4.566 4.320 -0.001 0.000 0.198 92 K C 0.805 177.496 176.600 0.152 0.000 1.042 92 K CA 0.617 56.962 56.287 0.095 0.000 0.958 92 K CB -0.524 32.033 32.500 0.095 0.000 0.766 92 K HN 0.356 nan 8.250 nan 0.000 0.474 93 A N 1.769 124.644 122.820 0.092 0.000 2.498 93 A HA 0.353 4.672 4.320 -0.001 0.000 0.239 93 A C -0.155 177.492 177.584 0.104 0.000 1.068 93 A CA -0.370 51.696 52.037 0.049 0.000 0.766 93 A CB -0.355 18.644 19.000 -0.002 0.000 1.003 93 A HN 0.453 nan 8.150 nan 0.000 0.497 94 F N 0.071 120.077 119.950 0.094 0.000 2.640 94 F HA 0.830 5.357 4.527 -0.001 0.000 0.324 94 F C 0.002 175.890 175.800 0.145 0.000 1.077 94 F CA -0.935 57.098 58.000 0.055 0.000 0.965 94 F CB 1.221 40.205 39.000 -0.027 0.000 1.351 94 F HN 0.403 nan 8.300 nan 0.000 0.487 95 S N 0.670 116.540 115.700 0.283 0.000 2.621 95 S HA 0.488 4.957 4.470 -0.001 0.000 0.302 95 S C -0.974 173.847 174.600 0.368 0.000 1.093 95 S CA -0.852 57.522 58.200 0.291 0.000 1.017 95 S CB 1.523 64.883 63.200 0.267 0.000 1.077 95 S HN 0.793 nan 8.310 nan 0.000 0.517 96 N N 0.188 119.085 118.700 0.328 0.000 2.666 96 N HA 0.294 5.033 4.740 -0.001 0.000 0.253 96 N C -1.484 174.119 175.510 0.155 0.000 1.621 96 N CA 0.036 53.232 53.050 0.244 0.000 0.785 96 N CB 0.934 39.597 38.487 0.293 0.000 1.332 96 N HN 0.688 nan 8.380 nan 0.000 0.514 97 c N 0.167 118.832 118.600 0.108 0.000 3.251 97 c HA 0.429 4.998 4.570 -0.001 0.000 0.376 97 c C -0.880 173.222 174.090 0.020 0.000 1.791 97 c CA -0.520 55.781 56.329 -0.046 0.000 1.163 97 c CB 0.206 42.525 42.510 -0.318 0.000 2.128 97 c HN 0.452 nan 8.230 nan 0.000 0.429 98 Y N 3.553 123.723 120.300 -0.217 0.000 2.717 98 Y HA 0.236 4.785 4.550 -0.001 0.000 0.330 98 Y C -1.574 174.463 175.900 0.228 0.000 1.217 98 Y CA -0.183 57.934 58.100 0.028 0.000 1.506 98 Y CB 0.595 39.087 38.460 0.053 0.000 1.268 98 Y HN 0.409 nan 8.280 nan 0.000 0.561 99 P HA -0.024 nan 4.420 nan 0.000 0.265 99 P C -1.533 175.940 177.300 0.288 0.000 1.222 99 P CA 0.663 63.809 63.100 0.078 0.000 0.767 99 P CB -0.184 31.448 31.700 -0.115 0.000 0.801 100 Y N 1.508 121.904 120.300 0.161 0.000 2.633 100 Y HA 0.788 5.337 4.550 -0.001 0.000 0.339 100 Y C -0.576 175.348 175.900 0.041 0.000 1.045 100 Y CA -1.374 56.797 58.100 0.120 0.000 1.098 100 Y CB 1.518 40.008 38.460 0.050 0.000 1.296 100 Y HN 0.323 nan 8.280 nan 0.000 0.494 101 D N -0.332 120.114 120.400 0.077 0.000 2.661 101 D HA 0.460 5.099 4.640 -0.001 0.000 0.228 101 D C -1.784 174.563 176.300 0.077 0.000 1.183 101 D CA -0.675 53.293 54.000 -0.054 0.000 0.844 101 D CB 2.455 43.217 40.800 -0.063 0.000 1.555 101 D HN 0.531 nan 8.370 nan 0.000 0.453 102 V N 1.808 121.765 119.914 0.072 0.000 2.325 102 V HA 0.329 4.448 4.120 -0.001 0.000 0.280 102 V C -2.275 173.805 176.094 -0.023 0.000 1.016 102 V CA -1.361 60.959 62.300 0.034 0.000 0.818 102 V CB 1.191 33.130 31.823 0.193 0.000 1.019 102 V HN 0.470 nan 8.190 nan 0.000 0.434 103 P HA 0.087 nan 4.420 nan 0.000 0.267 103 P C 0.110 177.384 177.300 -0.044 0.000 1.209 103 P CA 0.550 63.591 63.100 -0.098 0.000 0.763 103 P CB 0.576 32.188 31.700 -0.147 0.000 0.816 104 D N 1.958 122.376 120.400 0.030 0.000 2.699 104 D HA -0.269 4.371 4.640 -0.001 0.000 0.239 104 D C 0.455 176.816 176.300 0.102 0.000 1.136 104 D CA 0.484 54.532 54.000 0.080 0.000 0.668 104 D CB -1.654 39.209 40.800 0.106 0.000 1.060 104 D HN 0.476 nan 8.370 nan 0.000 0.429 105 Y N 0.271 120.546 120.300 -0.041 0.000 2.102 105 Y HA -0.294 4.256 4.550 -0.001 0.000 0.280 105 Y C 2.268 178.122 175.900 -0.076 0.000 1.178 105 Y CA 3.196 61.258 58.100 -0.065 0.000 1.146 105 Y CB -0.579 37.837 38.460 -0.073 0.000 0.968 105 Y HN 0.288 nan 8.280 nan 0.000 0.504 106 A N -1.058 121.843 122.820 0.135 0.000 1.940 106 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 106 A C 2.387 179.928 177.584 -0.072 0.000 1.176 106 A CA 2.102 54.163 52.037 0.041 0.000 0.631 106 A CB -1.053 17.987 19.000 0.067 0.000 0.814 106 A HN 0.509 nan 8.150 nan 0.000 0.446 107 S N -0.571 115.103 115.700 -0.043 0.000 2.387 107 S HA 0.025 4.494 4.470 -0.001 0.000 0.226 107 S C 1.808 176.232 174.600 -0.294 0.000 1.026 107 S CA 0.804 58.952 58.200 -0.087 0.000 0.972 107 S CB -0.281 62.961 63.200 0.070 0.000 0.814 107 S HN 0.510 nan 8.310 nan 0.000 0.477 108 L N 1.499 122.501 121.223 -0.369 0.000 2.056 108 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 108 L C 2.660 179.202 176.870 -0.546 0.000 1.078 108 L CA 1.317 55.793 54.840 -0.608 0.000 0.749 108 L CB -0.368 41.383 42.059 -0.515 0.000 0.901 108 L HN 0.287 nan 8.230 nan 0.000 0.433 109 R N -0.884 119.291 120.500 -0.542 0.000 2.096 109 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 109 R C 2.503 178.607 176.300 -0.326 0.000 1.127 109 R CA 1.808 57.620 56.100 -0.481 0.000 0.968 109 R CB -0.133 29.896 30.300 -0.451 0.000 0.861 109 R HN 0.274 nan 8.270 nan 0.000 0.440 110 S N 0.554 116.098 115.700 -0.260 0.000 2.345 110 S HA -0.123 4.347 4.470 -0.001 0.000 0.220 110 S C 1.980 176.463 174.600 -0.195 0.000 1.031 110 S CA 1.425 59.517 58.200 -0.180 0.000 0.996 110 S CB -0.228 62.895 63.200 -0.129 0.000 0.882 110 S HN 0.416 nan 8.310 nan 0.000 0.445 111 L N 0.526 121.576 121.223 -0.289 0.000 2.217 111 L HA 0.210 4.550 4.340 -0.001 0.000 0.211 111 L C 2.161 178.884 176.870 -0.245 0.000 1.107 111 L CA 1.181 55.853 54.840 -0.280 0.000 0.783 111 L CB -0.961 40.838 42.059 -0.432 0.000 0.919 111 L HN 0.150 nan 8.230 nan 0.000 0.442 112 V N 0.986 120.728 119.914 -0.288 0.000 2.307 112 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 112 V C 3.075 179.171 176.094 0.004 0.000 1.045 112 V CA 1.757 63.943 62.300 -0.190 0.000 1.024 112 V CB -1.138 30.506 31.823 -0.297 0.000 0.651 112 V HN 0.614 nan 8.190 nan 0.000 0.449 113 A N -0.160 122.645 122.820 -0.024 0.000 1.986 113 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 113 A C 2.428 180.142 177.584 0.216 0.000 1.171 113 A CA 2.427 54.554 52.037 0.150 0.000 0.640 113 A CB -0.608 18.372 19.000 -0.033 0.000 0.811 113 A HN 0.555 nan 8.150 nan 0.000 0.451 114 S N -0.781 114.947 115.700 0.048 0.000 2.414 114 S HA -0.082 4.387 4.470 -0.001 0.000 0.227 114 S C 2.205 176.781 174.600 -0.039 0.000 1.022 114 S CA 1.080 59.291 58.200 0.019 0.000 0.958 114 S CB -0.282 62.907 63.200 -0.017 0.000 0.797 114 S HN 0.647 nan 8.310 nan 0.000 0.493 115 S N 0.547 116.202 115.700 -0.076 0.000 2.368 115 S HA 0.013 4.482 4.470 -0.001 0.000 0.225 115 S C 1.786 176.211 174.600 -0.291 0.000 1.030 115 S CA 1.581 59.699 58.200 -0.138 0.000 0.999 115 S CB -0.744 62.386 63.200 -0.117 0.000 0.844 115 S HN 0.846 nan 8.310 nan 0.000 0.459 116 G N -0.358 108.150 108.800 -0.485 0.000 2.179 116 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.260 116 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.260 116 G C 0.320 174.324 174.900 -1.494 0.000 0.977 116 G CA 0.806 45.130 45.100 -1.295 0.000 0.641 116 G HN 0.842 nan 8.290 nan 0.000 0.533 117 T N -0.901 113.186 114.554 -0.779 0.000 2.906 117 T HA 0.631 4.981 4.350 -0.001 0.000 0.295 117 T C -0.060 174.599 174.700 -0.068 0.000 1.061 117 T CA -0.508 61.343 62.100 -0.416 0.000 1.000 117 T CB 1.334 70.082 68.868 -0.200 0.000 1.103 117 T HN 0.330 nan 8.240 nan 0.000 0.486 118 L N 2.731 124.055 121.223 0.168 0.000 3.014 118 L HA 0.450 4.790 4.340 -0.001 0.000 0.263 118 L C 0.448 177.568 176.870 0.417 0.000 1.207 118 L CA 0.172 55.242 54.840 0.383 0.000 1.017 118 L CB -0.174 42.144 42.059 0.431 0.000 1.360 118 L HN 0.701 nan 8.230 nan 0.000 0.560 119 E N 0.188 120.530 120.200 0.236 0.000 2.493 119 E HA -0.022 4.328 4.350 -0.001 0.000 0.255 119 E C -0.777 175.899 176.600 0.126 0.000 0.999 119 E CA 0.545 57.029 56.400 0.141 0.000 0.934 119 E CB 0.284 30.003 29.700 0.032 0.000 0.940 119 E HN 0.058 nan 8.360 nan 0.000 0.473 120 F N 4.524 124.382 119.950 -0.153 0.000 2.480 120 F HA 0.417 4.943 4.527 -0.001 0.000 0.329 120 F C -0.964 174.612 175.800 -0.373 0.000 1.091 120 F CA -1.175 56.574 58.000 -0.418 0.000 0.972 120 F CB 0.861 39.569 39.000 -0.487 0.000 1.150 120 F HN 0.223 nan 8.300 nan 0.000 0.467 121 I N 4.322 124.179 120.570 -1.189 0.000 2.406 121 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 121 I C -0.188 175.326 176.117 -1.006 0.000 0.999 121 I CA -0.555 60.179 61.300 -0.943 0.000 1.124 121 I CB 1.381 38.654 38.000 -1.212 0.000 1.289 121 I HN 0.503 nan 8.210 nan 0.000 0.441 122 T N 6.221 120.508 114.554 -0.445 0.000 2.832 122 T HA 0.302 4.651 4.350 -0.001 0.000 0.296 122 T C 0.239 174.863 174.700 -0.127 0.000 0.968 122 T CA -0.403 61.579 62.100 -0.197 0.000 1.107 122 T CB 0.920 69.824 68.868 0.061 0.000 0.916 122 T HN 0.423 nan 8.240 nan 0.000 0.517 123 E N 1.048 121.239 120.200 -0.015 0.000 2.212 123 E HA 0.470 4.820 4.350 -0.001 0.000 0.270 123 E C 0.411 177.000 176.600 -0.018 0.000 0.956 123 E CA -0.919 55.451 56.400 -0.050 0.000 0.825 123 E CB 1.339 30.970 29.700 -0.116 0.000 1.167 123 E HN 0.709 nan 8.360 nan 0.000 0.400 124 G N 2.588 111.316 108.800 -0.119 0.000 2.985 124 G HA2 0.172 4.132 3.960 -0.001 0.000 0.282 124 G HA3 0.172 4.132 3.960 -0.001 0.000 0.282 124 G C -0.590 174.203 174.900 -0.179 0.000 0.791 124 G CA -0.220 44.834 45.100 -0.077 0.000 1.934 124 G HN 0.257 nan 8.290 nan 0.000 0.563 125 F N 1.055 120.976 119.950 -0.047 0.000 2.429 125 F HA 0.287 4.813 4.527 -0.001 0.000 0.348 125 F C 1.126 176.649 175.800 -0.462 0.000 1.109 125 F CA 0.191 58.030 58.000 -0.269 0.000 1.232 125 F CB 1.578 40.471 39.000 -0.178 0.000 1.157 125 F HN 0.079 nan 8.300 nan 0.000 0.564 126 T N 2.798 117.085 114.554 -0.445 0.000 2.821 126 T HA 0.189 4.538 4.350 -0.001 0.000 0.307 126 T C -1.019 173.338 174.700 -0.572 0.000 1.034 126 T CA -0.484 61.383 62.100 -0.388 0.000 0.953 126 T CB -0.027 68.714 68.868 -0.212 0.000 0.968 126 T HN 0.375 nan 8.240 nan 0.000 0.462 127 W N 2.686 124.024 121.300 0.063 0.000 2.367 127 W HA 0.355 5.015 4.660 -0.001 0.000 0.329 127 W C 0.357 176.865 176.519 -0.020 0.000 1.066 127 W CA -0.789 56.565 57.345 0.014 0.000 1.435 127 W CB 0.402 29.862 29.460 -0.000 0.000 1.296 127 W HN 0.376 nan 8.180 nan 0.000 0.401 128 T N 2.670 117.279 114.554 0.090 0.000 2.728 128 T HA 0.434 4.784 4.350 -0.001 0.000 0.296 128 T C 0.884 175.595 174.700 0.019 0.000 0.940 128 T CA 0.464 62.585 62.100 0.036 0.000 1.013 128 T CB 0.839 69.707 68.868 0.000 0.000 0.912 128 T HN 0.829 nan 8.240 nan 0.000 0.484 129 G N 2.299 111.097 108.800 -0.002 0.000 2.134 129 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.209 129 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.209 129 G C 0.020 174.861 174.900 -0.098 0.000 0.993 129 G CA -0.066 45.013 45.100 -0.035 0.000 0.669 129 G HN 1.169 nan 8.290 nan 0.000 0.519 130 V N -3.196 116.656 119.914 -0.104 0.000 3.007 130 V HA 0.896 5.015 4.120 -0.001 0.000 0.311 130 V C 0.187 176.219 176.094 -0.102 0.000 1.120 130 V CA -0.574 61.609 62.300 -0.194 0.000 0.980 130 V CB 1.724 33.338 31.823 -0.349 0.000 1.033 130 V HN 0.381 nan 8.190 nan 0.000 0.429 131 T N 3.151 117.631 114.554 -0.124 0.000 2.749 131 T HA 0.375 4.725 4.350 -0.001 0.000 0.295 131 T C 0.030 174.669 174.700 -0.102 0.000 0.936 131 T CA -0.048 61.992 62.100 -0.100 0.000 1.060 131 T CB 0.702 69.493 68.868 -0.129 0.000 0.904 131 T HN 0.802 nan 8.240 nan 0.000 0.500 132 Q N 1.919 121.689 119.800 -0.049 0.000 2.272 132 Q HA 0.230 4.569 4.340 -0.001 0.000 0.192 132 Q C 0.424 176.383 176.000 -0.068 0.000 1.059 132 Q CA -0.734 55.048 55.803 -0.035 0.000 1.084 132 Q CB 0.246 29.017 28.738 0.055 0.000 1.139 132 Q HN 0.642 nan 8.270 nan 0.000 0.593 133 N N -1.026 117.651 118.700 -0.038 0.000 2.693 133 N HA -0.168 4.571 4.740 -0.001 0.000 0.249 133 N C -0.381 175.062 175.510 -0.113 0.000 1.119 133 N CA 0.759 53.789 53.050 -0.034 0.000 0.717 133 N CB -1.336 37.150 38.487 -0.001 0.000 1.071 133 N HN 0.678 nan 8.380 nan 0.000 0.555 134 G N -1.301 107.358 108.800 -0.235 0.000 2.559 134 G HA2 0.469 4.428 3.960 -0.001 0.000 0.235 134 G HA3 0.469 4.428 3.960 -0.001 0.000 0.235 134 G C 0.716 175.435 174.900 -0.302 0.000 1.266 134 G CA 0.251 45.084 45.100 -0.445 0.000 0.847 134 G HN 0.455 nan 8.290 nan 0.000 0.583 135 G N -1.512 107.130 108.800 -0.263 0.000 2.827 135 G HA2 0.677 4.636 3.960 -0.001 0.000 0.296 135 G HA3 0.677 4.636 3.960 -0.001 0.000 0.296 135 G C -1.150 173.803 174.900 0.089 0.000 1.362 135 G CA 0.270 45.382 45.100 0.019 0.000 0.809 135 G HN 1.264 nan 8.290 nan 0.000 0.522 136 S N -1.767 114.079 115.700 0.244 0.000 2.550 136 S HA 0.338 4.807 4.470 -0.001 0.000 0.270 136 S C 0.143 174.863 174.600 0.200 0.000 1.145 136 S CA -0.546 57.828 58.200 0.290 0.000 0.852 136 S CB 1.819 65.400 63.200 0.634 0.000 1.119 136 S HN 0.528 nan 8.310 nan 0.000 0.465 137 N N 1.920 120.703 118.700 0.139 0.000 2.550 137 N HA 0.150 4.889 4.740 -0.001 0.000 0.186 137 N C 1.364 176.918 175.510 0.073 0.000 1.110 137 N CA 1.034 54.136 53.050 0.086 0.000 0.912 137 N CB 0.014 38.535 38.487 0.057 0.000 0.968 137 N HN 0.635 nan 8.380 nan 0.000 0.448 138 A N -1.209 121.669 122.820 0.096 0.000 2.235 138 A HA 0.114 4.434 4.320 -0.001 0.000 0.208 138 A C 0.723 178.341 177.584 0.056 0.000 1.172 138 A CA 0.190 52.243 52.037 0.027 0.000 0.786 138 A CB -0.249 18.712 19.000 -0.065 0.000 0.804 138 A HN 0.388 nan 8.150 nan 0.000 0.479 139 c N 1.769 120.425 118.600 0.095 0.000 3.498 139 c HA 0.388 4.957 4.570 -0.001 0.000 0.218 139 c C -0.588 173.539 174.090 0.061 0.000 1.284 139 c CA -1.279 55.075 56.329 0.042 0.000 1.343 139 c CB -0.824 41.670 42.510 -0.026 0.000 1.825 139 c HN 0.292 nan 8.230 nan 0.000 0.518 140 K N 2.460 122.896 120.400 0.059 0.000 2.326 140 K HA 0.231 4.551 4.320 -0.001 0.000 0.275 140 K C -0.019 176.617 176.600 0.060 0.000 1.018 140 K CA 0.182 56.505 56.287 0.059 0.000 0.962 140 K CB 0.834 33.365 32.500 0.051 0.000 0.953 140 K HN 0.676 nan 8.250 nan 0.000 0.475 141 R N 1.030 121.565 120.500 0.058 0.000 2.371 141 R HA 0.317 4.657 4.340 -0.001 0.000 0.312 141 R C 0.250 176.580 176.300 0.050 0.000 0.980 141 R CA 0.334 56.469 56.100 0.057 0.000 0.867 141 R CB 0.569 30.904 30.300 0.059 0.000 1.163 141 R HN 0.896 nan 8.270 nan 0.000 0.492 142 G N 4.925 113.755 108.800 0.049 0.000 2.528 142 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.262 142 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.262 142 G C -1.421 173.501 174.900 0.037 0.000 1.200 142 G CA -0.041 45.083 45.100 0.041 0.000 0.951 142 G HN 0.533 nan 8.290 nan 0.000 0.566 143 P HA 0.187 nan 4.420 nan 0.000 0.227 143 P C 1.218 178.535 177.300 0.029 0.000 1.161 143 P CA 1.811 64.927 63.100 0.027 0.000 0.788 143 P CB -0.184 31.530 31.700 0.022 0.000 0.822 144 G N 0.752 109.570 108.800 0.031 0.000 2.562 144 G HA2 0.362 4.322 3.960 -0.001 0.000 0.275 144 G HA3 0.362 4.322 3.960 -0.001 0.000 0.275 144 G C -0.072 174.852 174.900 0.040 0.000 1.196 144 G CA -0.160 44.958 45.100 0.030 0.000 0.908 144 G HN 0.264 nan 8.290 nan 0.000 0.524 145 S N -0.954 114.770 115.700 0.040 0.000 2.632 145 S HA 0.827 5.297 4.470 -0.001 0.000 0.267 145 S C 0.445 175.089 174.600 0.074 0.000 1.276 145 S CA 0.106 58.342 58.200 0.059 0.000 0.998 145 S CB 1.672 64.903 63.200 0.051 0.000 0.953 145 S HN 1.480 nan 8.310 nan 0.000 0.547 146 G N -0.191 108.678 108.800 0.115 0.000 2.664 146 G HA2 0.660 4.619 3.960 -0.001 0.000 0.303 146 G HA3 0.660 4.619 3.960 -0.001 0.000 0.303 146 G C -1.812 173.242 174.900 0.258 0.000 1.243 146 G CA -0.624 44.560 45.100 0.141 0.000 0.826 146 G HN 0.743 nan 8.290 nan 0.000 0.498 147 F N -1.709 118.219 119.950 -0.037 0.000 2.877 147 F HA 0.641 5.168 4.527 -0.001 0.000 0.319 147 F C -1.214 174.494 175.800 -0.154 0.000 1.174 147 F CA -1.657 56.265 58.000 -0.130 0.000 0.903 147 F CB 0.877 39.903 39.000 0.042 0.000 1.357 147 F HN 0.433 nan 8.300 nan 0.000 0.472 148 F N 2.242 121.995 119.950 -0.329 0.000 2.602 148 F HA 0.108 4.635 4.527 -0.001 0.000 0.385 148 F C 1.686 177.478 175.800 -0.014 0.000 1.063 148 F CA 0.777 58.644 58.000 -0.221 0.000 1.233 148 F CB 0.377 39.130 39.000 -0.411 0.000 1.067 148 F HN 0.457 nan 8.300 nan 0.000 0.564 149 S N 1.682 117.457 115.700 0.125 0.000 2.419 149 S HA -0.234 4.236 4.470 -0.001 0.000 0.235 149 S C 1.686 176.299 174.600 0.023 0.000 1.019 149 S CA 0.985 59.232 58.200 0.078 0.000 0.982 149 S CB -0.242 62.977 63.200 0.032 0.000 0.789 149 S HN 0.631 nan 8.310 nan 0.000 0.490 150 R N 0.239 120.721 120.500 -0.030 0.000 2.334 150 R HA 0.520 4.859 4.340 -0.001 0.000 0.216 150 R C -0.193 176.138 176.300 0.051 0.000 0.905 150 R CA 0.048 56.034 56.100 -0.190 0.000 1.064 150 R CB -0.005 30.059 30.300 -0.394 0.000 1.046 150 R HN 0.423 nan 8.270 nan 0.000 0.508 151 L N -0.805 120.534 121.223 0.194 0.000 2.323 151 L HA 0.441 4.781 4.340 -0.001 0.000 0.265 151 L C -0.511 176.549 176.870 0.317 0.000 1.012 151 L CA -0.901 54.102 54.840 0.271 0.000 0.820 151 L CB 2.217 44.463 42.059 0.311 0.000 1.334 151 L HN 0.031 nan 8.230 nan 0.000 0.427 152 N N 0.567 119.383 118.700 0.194 0.000 2.531 152 N HA 0.175 4.914 4.740 -0.001 0.000 0.268 152 N C -1.448 174.063 175.510 0.002 0.000 1.023 152 N CA -0.650 52.456 53.050 0.093 0.000 0.896 152 N CB 1.116 39.620 38.487 0.028 0.000 1.233 152 N HN 0.462 nan 8.380 nan 0.000 0.512 153 W N 6.572 127.689 121.300 -0.305 0.000 2.437 153 W HA 0.323 4.982 4.660 -0.001 0.000 0.312 153 W C -1.491 174.856 176.519 -0.286 0.000 1.242 153 W CA -0.733 56.363 57.345 -0.415 0.000 1.340 153 W CB 0.114 29.071 29.460 -0.838 0.000 1.327 153 W HN 0.358 nan 8.180 nan 0.000 0.476 154 L N 6.527 127.860 121.223 0.183 0.000 2.275 154 L HA 0.398 4.737 4.340 -0.001 0.000 0.288 154 L C 0.762 177.748 176.870 0.194 0.000 1.046 154 L CA -0.222 54.634 54.840 0.027 0.000 0.805 154 L CB 1.086 43.079 42.059 -0.110 0.000 1.193 154 L HN 0.389 nan 8.230 nan 0.000 0.426 155 T N 0.511 115.037 114.554 -0.047 0.000 2.932 155 T HA 0.531 4.880 4.350 -0.001 0.000 0.289 155 T C -0.123 174.530 174.700 -0.078 0.000 1.039 155 T CA -1.184 60.878 62.100 -0.064 0.000 1.024 155 T CB 1.958 70.617 68.868 -0.348 0.000 1.090 155 T HN 0.456 nan 8.240 nan 0.000 0.496 156 K N 0.744 121.144 120.400 0.001 0.000 2.440 156 K HA 0.126 4.446 4.320 -0.001 0.000 0.270 156 K C -0.409 176.138 176.600 -0.088 0.000 0.980 156 K CA -0.067 56.199 56.287 -0.034 0.000 0.953 156 K CB 0.576 33.126 32.500 0.082 0.000 0.925 156 K HN 0.527 nan 8.250 nan 0.000 0.497 157 S N 1.355 117.002 115.700 -0.089 0.000 2.438 157 S HA 0.497 4.967 4.470 -0.001 0.000 0.316 157 S C 0.441 175.020 174.600 -0.036 0.000 1.084 157 S CA 0.555 58.716 58.200 -0.065 0.000 1.107 157 S CB -0.198 62.966 63.200 -0.060 0.000 0.981 157 S HN 1.016 nan 8.310 nan 0.000 0.466 158 G N 4.562 113.342 108.800 -0.033 0.000 2.602 158 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.310 158 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.310 158 G C 0.869 175.766 174.900 -0.005 0.000 1.183 158 G CA 0.531 45.620 45.100 -0.019 0.000 0.979 158 G HN 0.944 nan 8.290 nan 0.000 0.545 159 S N 1.509 117.212 115.700 0.005 0.000 2.605 159 S HA 0.451 4.921 4.470 -0.001 0.000 0.217 159 S C 0.410 175.031 174.600 0.036 0.000 0.958 159 S CA 1.255 59.466 58.200 0.017 0.000 0.919 159 S CB 0.159 63.368 63.200 0.015 0.000 0.780 159 S HN 1.319 nan 8.310 nan 0.000 0.507 160 T N -0.378 114.200 114.554 0.039 0.000 2.916 160 T HA 0.494 4.844 4.350 -0.001 0.000 0.305 160 T C -1.558 173.202 174.700 0.100 0.000 1.119 160 T CA -0.592 61.552 62.100 0.074 0.000 1.008 160 T CB 1.509 70.410 68.868 0.057 0.000 1.129 160 T HN 0.054 nan 8.240 nan 0.000 0.480 161 Y N 4.211 124.540 120.300 0.049 0.000 2.464 161 Y HA 0.457 5.007 4.550 -0.001 0.000 0.326 161 Y C -2.480 173.457 175.900 0.060 0.000 0.969 161 Y CA -2.390 55.751 58.100 0.069 0.000 1.270 161 Y CB 1.288 39.811 38.460 0.105 0.000 1.103 161 Y HN 0.471 nan 8.280 nan 0.000 0.491 162 P HA 0.052 nan 4.420 nan 0.000 0.274 162 P C -0.678 176.791 177.300 0.281 0.000 1.260 162 P CA -0.188 63.023 63.100 0.185 0.000 0.793 162 P CB 1.453 33.201 31.700 0.081 0.000 1.048 163 V N 1.818 121.835 119.914 0.171 0.000 2.387 163 V HA -0.008 4.111 4.120 -0.001 0.000 0.260 163 V C 0.768 176.953 176.094 0.151 0.000 1.054 163 V CA -0.187 62.205 62.300 0.154 0.000 0.967 163 V CB -0.481 31.392 31.823 0.083 0.000 1.036 163 V HN 0.316 nan 8.190 nan 0.000 0.481 164 L N 5.116 126.470 121.223 0.219 0.000 2.453 164 L HA 0.267 4.607 4.340 -0.001 0.000 0.272 164 L C 0.422 177.375 176.870 0.139 0.000 1.182 164 L CA 0.563 55.532 54.840 0.215 0.000 0.858 164 L CB 0.105 42.376 42.059 0.354 0.000 1.120 164 L HN 0.790 nan 8.230 nan 0.000 0.474 165 N N 2.297 121.050 118.700 0.089 0.000 2.701 165 N HA 0.452 5.192 4.740 -0.001 0.000 0.258 165 N C -1.306 174.203 175.510 -0.002 0.000 1.262 165 N CA -0.449 52.622 53.050 0.035 0.000 0.780 165 N CB 0.891 39.388 38.487 0.016 0.000 1.380 165 N HN 0.301 nan 8.380 nan 0.000 0.548 166 V N -0.540 119.368 119.914 -0.011 0.000 3.046 166 V HA 0.844 4.964 4.120 -0.001 0.000 0.316 166 V C -0.120 175.956 176.094 -0.030 0.000 1.104 166 V CA -0.448 61.811 62.300 -0.068 0.000 1.006 166 V CB 1.767 33.472 31.823 -0.198 0.000 1.058 166 V HN 0.349 nan 8.190 nan 0.000 0.440 167 T N 3.427 117.952 114.554 -0.048 0.000 2.909 167 T HA 0.725 5.075 4.350 -0.001 0.000 0.299 167 T C -1.018 173.632 174.700 -0.084 0.000 1.073 167 T CA -0.209 61.863 62.100 -0.046 0.000 0.999 167 T CB 1.491 70.324 68.868 -0.058 0.000 1.098 167 T HN 0.945 nan 8.240 nan 0.000 0.477 168 M N 4.049 123.605 119.600 -0.074 0.000 2.098 168 M HA 0.448 4.928 4.480 -0.001 0.000 0.265 168 M C -2.916 173.352 176.300 -0.053 0.000 0.940 168 M CA -2.135 53.087 55.300 -0.130 0.000 1.007 168 M CB 1.498 33.984 32.600 -0.190 0.000 1.823 168 M HN 0.153 nan 8.290 nan 0.000 0.453 169 P HA 0.243 nan 4.420 nan 0.000 0.275 169 P C -0.961 176.309 177.300 -0.050 0.000 1.227 169 P CA -0.196 62.875 63.100 -0.048 0.000 0.781 169 P CB 0.488 32.151 31.700 -0.060 0.000 0.906 170 N N 2.295 120.958 118.700 -0.061 0.000 2.521 170 N HA 0.107 4.846 4.740 -0.001 0.000 0.236 170 N C 0.058 175.474 175.510 -0.158 0.000 1.067 170 N CA 0.159 53.131 53.050 -0.130 0.000 0.939 170 N CB -0.850 37.555 38.487 -0.136 0.000 1.201 170 N HN 0.272 nan 8.380 nan 0.000 0.511 171 N N 1.131 119.731 118.700 -0.167 0.000 2.299 171 N HA 0.051 4.791 4.740 -0.001 0.000 0.187 171 N C -0.490 174.909 175.510 -0.185 0.000 1.099 171 N CA -0.161 52.805 53.050 -0.141 0.000 0.867 171 N CB 0.551 38.981 38.487 -0.094 0.000 0.974 171 N HN 0.538 nan 8.380 nan 0.000 0.477 172 D N 0.463 120.667 120.400 -0.326 0.000 2.433 172 D HA 0.017 4.656 4.640 -0.001 0.000 0.255 172 D C 0.517 176.575 176.300 -0.402 0.000 1.226 172 D CA 0.082 53.828 54.000 -0.423 0.000 1.015 172 D CB 0.390 40.642 40.800 -0.915 0.000 1.091 172 D HN 0.266 nan 8.370 nan 0.000 0.527 173 N N -0.082 118.441 118.700 -0.295 0.000 2.251 173 N HA 0.030 4.769 4.740 -0.001 0.000 0.217 173 N C -0.462 175.022 175.510 -0.044 0.000 1.124 173 N CA -0.259 52.719 53.050 -0.120 0.000 0.843 173 N CB -0.030 38.460 38.487 0.005 0.000 1.024 173 N HN 0.250 nan 8.380 nan 0.000 0.501 174 F N -1.053 118.864 119.950 -0.056 0.000 2.611 174 F HA 0.632 5.159 4.527 -0.000 0.000 0.324 174 F C -0.506 175.241 175.800 -0.088 0.000 1.061 174 F CA -1.562 56.404 58.000 -0.056 0.000 0.954 174 F CB 0.438 39.410 39.000 -0.046 0.000 1.301 174 F HN -0.355 nan 8.300 nan 0.000 0.482 175 D N 1.216 121.721 120.400 0.175 0.000 2.345 175 D HA 0.277 4.917 4.640 -0.001 0.000 0.247 175 D C -0.755 175.621 176.300 0.128 0.000 1.108 175 D CA -0.083 53.965 54.000 0.080 0.000 0.894 175 D CB 1.247 42.103 40.800 0.094 0.000 1.203 175 D HN 0.490 nan 8.370 nan 0.000 0.430 176 K N 1.220 121.589 120.400 -0.052 0.000 2.244 176 K HA 0.414 4.734 4.320 -0.001 0.000 0.260 176 K C -0.693 175.876 176.600 -0.052 0.000 0.951 176 K CA -0.994 55.174 56.287 -0.198 0.000 0.826 176 K CB 2.042 34.148 32.500 -0.657 0.000 1.108 176 K HN 0.184 nan 8.250 nan 0.000 0.433 177 L N 3.868 125.140 121.223 0.081 0.000 2.264 177 L HA 0.345 4.685 4.340 -0.001 0.000 0.289 177 L C -1.541 175.475 176.870 0.243 0.000 1.044 177 L CA -0.136 54.832 54.840 0.214 0.000 0.807 177 L CB 0.171 42.375 42.059 0.242 0.000 1.192 177 L HN 0.434 nan 8.230 nan 0.000 0.425 178 Y N 5.707 126.303 120.300 0.493 0.000 2.331 178 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 178 Y C 0.002 176.241 175.900 0.566 0.000 0.992 178 Y CA -0.753 57.681 58.100 0.557 0.000 1.121 178 Y CB 1.379 40.148 38.460 0.516 0.000 1.184 178 Y HN 0.349 nan 8.280 nan 0.000 0.469 179 I N 4.873 125.847 120.570 0.674 0.000 2.359 179 I HA 0.249 4.419 4.170 -0.001 0.000 0.294 179 I C -0.379 176.007 176.117 0.448 0.000 0.987 179 I CA -0.878 60.663 61.300 0.403 0.000 1.225 179 I CB 0.487 38.654 38.000 0.278 0.000 1.366 179 I HN 0.773 nan 8.210 nan 0.000 0.466 180 W N 4.818 126.245 121.300 0.212 0.000 3.098 180 W HA 0.833 5.492 4.660 -0.001 0.000 0.367 180 W C -0.709 175.883 176.519 0.121 0.000 1.163 180 W CA -1.105 56.318 57.345 0.130 0.000 1.113 180 W CB 1.148 30.667 29.460 0.097 0.000 1.501 180 W HN 0.618 nan 8.180 nan 0.000 0.598 181 G N 0.018 109.121 108.800 0.505 0.000 2.634 181 G HA2 0.647 4.606 3.960 -0.001 0.000 0.309 181 G HA3 0.647 4.606 3.960 -0.001 0.000 0.309 181 G C -2.361 172.725 174.900 0.310 0.000 1.299 181 G CA -0.917 44.371 45.100 0.314 0.000 0.798 181 G HN 0.769 nan 8.290 nan 0.000 0.490 182 I N -0.539 120.115 120.570 0.140 0.000 2.841 182 I HA 0.458 4.627 4.170 -0.001 0.000 0.298 182 I C -1.425 174.595 176.117 -0.161 0.000 1.304 182 I CA -0.945 60.340 61.300 -0.026 0.000 1.019 182 I CB 2.477 40.465 38.000 -0.021 0.000 1.282 182 I HN 0.703 nan 8.210 nan 0.000 0.432 183 H N 6.313 125.191 119.070 -0.320 0.000 2.476 183 H HA 0.380 4.936 4.556 -0.001 0.000 0.328 183 H C -1.273 173.925 175.328 -0.217 0.000 1.073 183 H CA -0.562 55.341 56.048 -0.242 0.000 1.229 183 H CB 0.899 30.574 29.762 -0.146 0.000 1.432 183 H HN 0.552 nan 8.280 nan 0.000 0.477 184 H N 6.633 125.565 119.070 -0.230 0.000 2.685 184 H HA 0.217 4.772 4.556 -0.001 0.000 0.286 184 H C -2.326 172.819 175.328 -0.304 0.000 1.102 184 H CA -1.973 53.974 56.048 -0.169 0.000 1.254 184 H CB 0.991 30.719 29.762 -0.057 0.000 1.397 184 H HN 0.507 nan 8.280 nan 0.000 0.473 185 P HA 0.041 nan 4.420 nan 0.000 0.272 185 P C 0.705 178.046 177.300 0.069 0.000 1.230 185 P CA -0.083 63.014 63.100 -0.006 0.000 0.788 185 P CB 1.069 32.887 31.700 0.197 0.000 0.949 186 S N -0.817 114.946 115.700 0.106 0.000 2.387 186 S HA -0.010 4.460 4.470 -0.001 0.000 0.226 186 S C 0.945 175.601 174.600 0.094 0.000 1.026 186 S CA 1.270 59.529 58.200 0.097 0.000 0.972 186 S CB -0.594 62.674 63.200 0.113 0.000 0.814 186 S HN 0.741 nan 8.310 nan 0.000 0.477 187 T N -0.957 113.661 114.554 0.107 0.000 2.901 187 T HA 0.433 4.783 4.350 -0.001 0.000 0.293 187 T C 0.377 175.134 174.700 0.095 0.000 1.084 187 T CA -0.862 61.292 62.100 0.091 0.000 1.008 187 T CB 1.234 70.153 68.868 0.085 0.000 1.170 187 T HN -0.179 nan 8.240 nan 0.000 0.509 188 N N 0.105 118.851 118.700 0.078 0.000 2.289 188 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 188 N C 1.632 177.187 175.510 0.076 0.000 1.016 188 N CA 1.221 54.317 53.050 0.076 0.000 0.872 188 N CB -0.253 38.269 38.487 0.058 0.000 0.973 188 N HN 0.584 nan 8.380 nan 0.000 0.433 189 Q N 0.650 120.491 119.800 0.069 0.000 2.079 189 Q HA -0.044 4.295 4.340 -0.001 0.000 0.200 189 Q C 1.874 177.914 176.000 0.067 0.000 0.974 189 Q CA 0.974 56.812 55.803 0.059 0.000 0.840 189 Q CB -0.287 28.482 28.738 0.053 0.000 0.898 189 Q HN 0.453 nan 8.270 nan 0.000 0.430 190 E N 0.172 120.427 120.200 0.092 0.000 2.085 190 E HA -0.305 4.044 4.350 -0.001 0.000 0.194 190 E C 1.961 178.632 176.600 0.119 0.000 0.994 190 E CA 1.204 57.672 56.400 0.113 0.000 0.801 190 E CB 0.105 29.909 29.700 0.175 0.000 0.743 190 E HN 0.271 nan 8.360 nan 0.000 0.453 191 Q N 0.369 120.268 119.800 0.165 0.000 2.002 191 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 191 Q C 2.181 178.268 176.000 0.144 0.000 0.988 191 Q CA 3.264 59.205 55.803 0.231 0.000 0.843 191 Q CB -0.846 28.008 28.738 0.193 0.000 0.908 191 Q HN 0.397 nan 8.270 nan 0.000 0.420 192 T N -2.436 112.173 114.554 0.091 0.000 2.867 192 T HA -0.025 4.325 4.350 -0.001 0.000 0.268 192 T C 2.049 176.759 174.700 0.016 0.000 1.057 192 T CA 1.244 63.381 62.100 0.061 0.000 1.136 192 T CB -0.477 68.423 68.868 0.052 0.000 0.874 192 T HN 0.205 nan 8.240 nan 0.000 0.466 193 S N 1.725 117.419 115.700 -0.010 0.000 2.356 193 S HA 0.107 4.577 4.470 -0.001 0.000 0.223 193 S C 1.948 176.469 174.600 -0.131 0.000 1.032 193 S CA 1.217 59.387 58.200 -0.051 0.000 1.005 193 S CB -0.446 62.727 63.200 -0.044 0.000 0.867 193 S HN 0.438 nan 8.310 nan 0.000 0.449 194 L N -1.070 119.994 121.223 -0.264 0.000 2.127 194 L HA 0.060 4.399 4.340 -0.001 0.000 0.203 194 L C 1.333 177.886 176.870 -0.528 0.000 1.080 194 L CA 1.050 55.549 54.840 -0.569 0.000 0.768 194 L CB -0.225 41.210 42.059 -1.041 0.000 0.924 194 L HN 0.335 nan 8.230 nan 0.000 0.444 195 Y N -2.477 117.894 120.300 0.119 0.000 2.557 195 Y HA 0.321 4.871 4.550 -0.001 0.000 0.247 195 Y C 1.408 177.360 175.900 0.085 0.000 1.164 195 Y CA -0.494 57.681 58.100 0.125 0.000 1.218 195 Y CB 0.171 38.605 38.460 -0.042 0.000 1.210 195 Y HN -0.213 nan 8.280 nan 0.000 0.529 196 V N -1.408 118.589 119.914 0.139 0.000 0.588 196 V HA -0.488 3.632 4.120 -0.001 0.000 0.092 196 V C 0.876 177.024 176.094 0.090 0.000 1.830 196 V CA 1.885 64.248 62.300 0.105 0.000 3.401 196 V CB -1.272 30.628 31.823 0.128 0.000 0.689 196 V HN 0.441 nan 8.190 nan 0.000 0.712 197 Q N -0.118 119.733 119.800 0.085 0.000 2.349 197 Q HA 0.477 4.816 4.340 -0.001 0.000 0.287 197 Q C 1.042 177.076 176.000 0.056 0.000 1.044 197 Q CA 0.570 56.403 55.803 0.049 0.000 0.918 197 Q CB 0.659 29.402 28.738 0.009 0.000 1.242 197 Q HN 0.766 nan 8.270 nan 0.000 0.405 198 A N 1.944 124.790 122.820 0.044 0.000 2.209 198 A HA 0.054 4.374 4.320 -0.001 0.000 0.212 198 A C 0.006 177.617 177.584 0.044 0.000 1.158 198 A CA 0.437 52.504 52.037 0.050 0.000 0.742 198 A CB 0.409 19.432 19.000 0.039 0.000 0.790 198 A HN 0.454 nan 8.150 nan 0.000 0.472 199 S N -1.171 114.541 115.700 0.021 0.000 2.689 199 S HA 0.528 4.997 4.470 -0.001 0.000 0.274 199 S C 0.172 174.746 174.600 -0.043 0.000 1.176 199 S CA -0.462 57.740 58.200 0.003 0.000 1.014 199 S CB 1.294 64.496 63.200 0.003 0.000 1.071 199 S HN 0.611 nan 8.310 nan 0.000 0.478 200 G N 1.568 110.316 108.800 -0.087 0.000 2.525 200 G HA2 0.768 4.728 3.960 -0.001 0.000 0.287 200 G HA3 0.768 4.728 3.960 -0.001 0.000 0.287 200 G C -0.454 174.365 174.900 -0.136 0.000 1.350 200 G CA -0.494 44.499 45.100 -0.178 0.000 1.039 200 G HN 0.658 nan 8.290 nan 0.000 0.513 201 R N -1.862 118.542 120.500 -0.161 0.000 2.634 201 R HA 0.457 4.796 4.340 -0.001 0.000 0.263 201 R C -2.477 173.739 176.300 -0.140 0.000 1.060 201 R CA -0.454 55.576 56.100 -0.117 0.000 0.898 201 R CB 1.726 31.974 30.300 -0.087 0.000 1.253 201 R HN 0.448 nan 8.270 nan 0.000 0.461 202 V N 2.250 122.083 119.914 -0.134 0.000 2.577 202 V HA 0.501 4.621 4.120 -0.001 0.000 0.303 202 V C -0.684 175.292 176.094 -0.197 0.000 1.042 202 V CA -0.564 61.627 62.300 -0.182 0.000 0.872 202 V CB 2.277 33.990 31.823 -0.182 0.000 0.998 202 V HN 0.838 nan 8.190 nan 0.000 0.423 203 T N 4.145 118.568 114.554 -0.219 0.000 2.840 203 T HA 0.624 4.973 4.350 -0.001 0.000 0.287 203 T C -0.697 173.827 174.700 -0.293 0.000 0.991 203 T CA -0.412 61.569 62.100 -0.199 0.000 0.964 203 T CB 1.657 70.453 68.868 -0.121 0.000 0.954 203 T HN 0.329 nan 8.240 nan 0.000 0.438 204 V N 3.871 123.578 119.914 -0.345 0.000 2.487 204 V HA 0.747 4.866 4.120 -0.001 0.000 0.298 204 V C -0.308 175.686 176.094 -0.167 0.000 1.028 204 V CA -0.637 61.424 62.300 -0.398 0.000 0.860 204 V CB 1.780 33.106 31.823 -0.827 0.000 0.991 204 V HN 1.082 nan 8.190 nan 0.000 0.427 205 S N 2.418 118.046 115.700 -0.119 0.000 2.588 205 S HA 0.898 5.368 4.470 -0.001 0.000 0.275 205 S C -0.370 174.214 174.600 -0.027 0.000 1.130 205 S CA -0.704 57.465 58.200 -0.052 0.000 0.855 205 S CB 2.290 65.459 63.200 -0.051 0.000 1.116 205 S HN 0.843 nan 8.310 nan 0.000 0.472 206 T N -1.905 112.649 114.554 0.000 0.000 2.807 206 T HA 0.543 4.892 4.350 -0.001 0.000 0.277 206 T C 0.766 175.468 174.700 0.003 0.000 1.006 206 T CA -1.150 60.958 62.100 0.013 0.000 1.006 206 T CB 1.151 70.045 68.868 0.043 0.000 1.274 206 T HN 0.817 nan 8.240 nan 0.000 0.569 207 R N 0.068 120.571 120.500 0.004 0.000 2.313 207 R HA 0.185 4.525 4.340 -0.001 0.000 0.199 207 R C 1.672 177.975 176.300 0.004 0.000 0.958 207 R CA 0.191 56.290 56.100 -0.001 0.000 1.047 207 R CB -0.346 29.952 30.300 -0.004 0.000 0.955 207 R HN 0.718 nan 8.270 nan 0.000 0.481 208 R N 0.178 120.685 120.500 0.011 0.000 2.437 208 R HA 0.221 4.560 4.340 -0.001 0.000 0.257 208 R C -0.280 176.028 176.300 0.014 0.000 0.927 208 R CA 0.127 56.235 56.100 0.014 0.000 1.078 208 R CB 0.607 30.919 30.300 0.020 0.000 1.161 208 R HN 0.201 nan 8.270 nan 0.000 0.529 209 S N 0.297 116.005 115.700 0.013 0.000 2.596 209 S HA 0.473 4.943 4.470 -0.001 0.000 0.270 209 S C -1.572 173.028 174.600 0.002 0.000 1.155 209 S CA -1.054 57.151 58.200 0.008 0.000 0.827 209 S CB 1.963 65.171 63.200 0.013 0.000 1.130 209 S HN 0.291 nan 8.310 nan 0.000 0.467 210 Q N 0.009 119.806 119.800 -0.005 0.000 2.353 210 Q HA 0.650 4.990 4.340 -0.001 0.000 0.275 210 Q C -1.940 174.053 176.000 -0.011 0.000 1.029 210 Q CA -0.946 54.848 55.803 -0.015 0.000 0.848 210 Q CB 1.716 30.439 28.738 -0.025 0.000 1.390 210 Q HN 0.766 nan 8.270 nan 0.000 0.401 211 Q N 0.667 120.461 119.800 -0.010 0.000 2.285 211 Q HA 0.677 5.016 4.340 -0.001 0.000 0.269 211 Q C -1.170 174.810 176.000 -0.033 0.000 1.030 211 Q CA -0.900 54.903 55.803 -0.001 0.000 0.788 211 Q CB 2.266 31.037 28.738 0.055 0.000 1.266 211 Q HN 0.624 nan 8.270 nan 0.000 0.438 212 T N 3.137 117.665 114.554 -0.044 0.000 2.807 212 T HA 0.622 4.972 4.350 -0.001 0.000 0.279 212 T C -0.600 174.063 174.700 -0.061 0.000 0.993 212 T CA -0.396 61.666 62.100 -0.064 0.000 0.970 212 T CB 0.617 69.453 68.868 -0.053 0.000 0.950 212 T HN 0.422 nan 8.240 nan 0.000 0.441 213 I N 3.840 124.363 120.570 -0.079 0.000 2.474 213 I HA 0.546 4.715 4.170 -0.001 0.000 0.294 213 I C -0.469 175.629 176.117 -0.031 0.000 1.005 213 I CA -0.984 60.279 61.300 -0.062 0.000 1.113 213 I CB 1.689 39.596 38.000 -0.155 0.000 1.289 213 I HN 0.566 nan 8.210 nan 0.000 0.436 214 I N 5.118 125.694 120.570 0.010 0.000 2.493 214 I HA 0.743 4.913 4.170 -0.001 0.000 0.298 214 I C -2.530 173.630 176.117 0.071 0.000 0.998 214 I CA -2.194 59.111 61.300 0.008 0.000 1.137 214 I CB 0.965 38.968 38.000 0.005 0.000 1.310 214 I HN 0.308 nan 8.210 nan 0.000 0.445 215 P HA 0.135 nan 4.420 nan 0.000 0.271 215 P C -1.274 176.183 177.300 0.263 0.000 1.244 215 P CA -0.250 62.955 63.100 0.176 0.000 0.793 215 P CB 0.409 32.117 31.700 0.013 0.000 0.984 216 N N 0.348 119.320 118.700 0.453 0.000 2.491 216 N HA 0.399 5.138 4.740 -0.001 0.000 0.274 216 N C -0.542 175.021 175.510 0.088 0.000 1.023 216 N CA -0.594 52.518 53.050 0.103 0.000 0.902 216 N CB 1.203 39.598 38.487 -0.153 0.000 1.267 216 N HN 0.314 nan 8.380 nan 0.000 0.503 217 I N 1.997 122.609 120.570 0.070 0.000 2.395 217 I HA 0.585 4.754 4.170 -0.001 0.000 0.289 217 I C 0.887 177.029 176.117 0.042 0.000 1.023 217 I CA -0.051 61.290 61.300 0.068 0.000 1.350 217 I CB 1.039 39.082 38.000 0.071 0.000 1.409 217 I HN 0.635 nan 8.210 nan 0.000 0.507 218 G N 3.157 111.983 108.800 0.044 0.000 2.377 218 G HA2 0.208 4.168 3.960 -0.001 0.000 0.297 218 G HA3 0.208 4.168 3.960 -0.001 0.000 0.297 218 G C -1.424 173.500 174.900 0.040 0.000 1.547 218 G CA -0.766 44.354 45.100 0.033 0.000 0.833 218 G HN 0.444 nan 8.290 nan 0.000 0.583 219 S N 0.239 115.965 115.700 0.044 0.000 2.528 219 S HA 0.621 5.091 4.470 -0.001 0.000 0.277 219 S C 0.502 175.129 174.600 0.044 0.000 1.297 219 S CA -0.245 57.989 58.200 0.057 0.000 1.052 219 S CB 1.242 64.479 63.200 0.063 0.000 0.917 219 S HN 0.628 nan 8.310 nan 0.000 0.492 220 R N 1.560 122.090 120.500 0.051 0.000 2.923 220 R HA 0.570 4.910 4.340 -0.001 0.000 0.252 220 R C -2.852 173.488 176.300 0.066 0.000 1.130 220 R CA -2.138 53.984 56.100 0.037 0.000 1.043 220 R CB 0.140 30.450 30.300 0.017 0.000 1.205 220 R HN 0.331 nan 8.270 nan 0.000 0.495 221 P HA -0.076 nan 4.420 nan 0.000 0.268 221 P C -0.860 176.531 177.300 0.152 0.000 1.204 221 P CA -0.173 62.987 63.100 0.101 0.000 0.768 221 P CB 0.417 32.154 31.700 0.063 0.000 0.842 222 W N 5.260 126.550 121.300 -0.018 0.000 2.520 222 W HA 0.105 4.765 4.660 -0.001 0.000 0.337 222 W C -1.473 175.028 176.519 -0.030 0.000 1.406 222 W CA 0.747 58.080 57.345 -0.020 0.000 1.318 222 W CB 0.194 29.646 29.460 -0.013 0.000 1.338 222 W HN 0.068 nan 8.180 nan 0.000 0.570 223 V N 8.568 128.400 119.914 -0.138 0.000 2.482 223 V HA 0.243 4.362 4.120 -0.001 0.000 0.295 223 V C 0.527 176.427 176.094 -0.324 0.000 1.026 223 V CA -1.023 61.195 62.300 -0.137 0.000 0.856 223 V CB 1.572 33.332 31.823 -0.105 0.000 1.001 223 V HN 0.611 nan 8.190 nan 0.000 0.424 224 R N 3.606 123.963 120.500 -0.238 0.000 3.405 224 R HA -0.250 4.090 4.340 -0.001 0.000 0.258 224 R C 1.272 177.295 176.300 -0.462 0.000 1.030 224 R CA 0.846 56.802 56.100 -0.240 0.000 0.691 224 R CB -1.382 28.828 30.300 -0.149 0.000 1.093 224 R HN 1.596 nan 8.270 nan 0.000 0.448 225 G N -1.547 106.651 108.800 -1.004 0.000 2.199 225 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.254 225 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.254 225 G C -0.083 173.887 174.900 -1.551 0.000 0.982 225 G CA 0.479 44.699 45.100 -1.466 0.000 0.632 225 G HN 0.327 nan 8.290 nan 0.000 0.529 226 Q N 0.010 119.208 119.800 -1.003 0.000 2.266 226 Q HA 0.741 5.080 4.340 -0.001 0.000 0.261 226 Q C 0.396 176.181 176.000 -0.357 0.000 0.985 226 Q CA -0.246 55.208 55.803 -0.581 0.000 0.873 226 Q CB 1.735 30.140 28.738 -0.554 0.000 1.306 226 Q HN 0.127 nan 8.270 nan 0.000 0.447 227 S N -0.087 115.538 115.700 -0.125 0.000 2.559 227 S HA 0.164 4.634 4.470 -0.001 0.000 0.226 227 S C 0.224 174.841 174.600 0.028 0.000 1.000 227 S CA -0.234 57.975 58.200 0.014 0.000 0.948 227 S CB 0.534 63.804 63.200 0.116 0.000 0.870 227 S HN 0.500 nan 8.310 nan 0.000 0.497 228 S N 1.888 117.607 115.700 0.030 0.000 2.722 228 S HA 0.694 5.163 4.470 -0.001 0.000 0.292 228 S C -0.187 174.481 174.600 0.114 0.000 1.135 228 S CA -0.968 57.287 58.200 0.091 0.000 1.003 228 S CB 1.037 64.362 63.200 0.207 0.000 1.067 228 S HN 0.116 nan 8.310 nan 0.000 0.546 229 R N 0.655 121.266 120.500 0.184 0.000 2.771 229 R HA 0.564 4.903 4.340 -0.001 0.000 0.274 229 R C -0.785 175.721 176.300 0.344 0.000 0.987 229 R CA -0.674 55.583 56.100 0.262 0.000 0.908 229 R CB 1.406 31.828 30.300 0.203 0.000 1.213 229 R HN 0.875 nan 8.270 nan 0.000 0.468 230 I N -1.880 118.920 120.570 0.383 0.000 2.648 230 I HA 0.631 4.801 4.170 -0.001 0.000 0.304 230 I C -0.528 175.721 176.117 0.220 0.000 1.009 230 I CA -0.492 60.949 61.300 0.235 0.000 1.114 230 I CB 2.434 40.549 38.000 0.192 0.000 1.293 230 I HN 0.273 nan 8.210 nan 0.000 0.449 231 S N 5.965 121.757 115.700 0.152 0.000 2.482 231 S HA 0.628 5.097 4.470 -0.001 0.000 0.303 231 S C -0.338 174.232 174.600 -0.049 0.000 1.091 231 S CA -0.651 57.608 58.200 0.098 0.000 1.057 231 S CB 1.570 64.885 63.200 0.192 0.000 1.031 231 S HN 0.407 nan 8.310 nan 0.000 0.485 232 I N 2.611 123.047 120.570 -0.223 0.000 2.488 232 I HA 0.480 4.650 4.170 -0.001 0.000 0.299 232 I C -0.633 175.102 176.117 -0.638 0.000 0.984 232 I CA -0.532 60.587 61.300 -0.301 0.000 1.250 232 I CB 0.539 38.386 38.000 -0.255 0.000 1.389 232 I HN 0.649 nan 8.210 nan 0.000 0.488 233 Y N 3.722 123.681 120.300 -0.568 0.000 2.638 233 Y HA 0.580 5.129 4.550 -0.001 0.000 0.339 233 Y C -0.374 175.123 175.900 -0.672 0.000 1.084 233 Y CA -0.733 56.881 58.100 -0.810 0.000 1.068 233 Y CB 2.000 39.474 38.460 -1.642 0.000 1.294 233 Y HN 0.535 nan 8.280 nan 0.000 0.480 234 W N -0.495 120.599 121.300 -0.343 0.000 3.033 234 W HA 0.784 5.444 4.660 -0.000 0.000 0.336 234 W C -1.959 174.673 176.519 0.189 0.000 1.173 234 W CA -1.187 56.110 57.345 -0.080 0.000 1.185 234 W CB 1.402 30.832 29.460 -0.050 0.000 1.425 234 W HN 0.424 nan 8.180 nan 0.000 0.536 235 T N 3.100 118.009 114.554 0.591 0.000 3.011 235 T HA 0.413 4.763 4.350 -0.001 0.000 0.303 235 T C -0.377 174.644 174.700 0.534 0.000 0.997 235 T CA -0.462 61.933 62.100 0.491 0.000 1.007 235 T CB 1.525 70.722 68.868 0.547 0.000 1.017 235 T HN 0.288 nan 8.240 nan 0.000 0.443 236 I N 2.857 123.692 120.570 0.441 0.000 2.396 236 I HA 0.461 4.631 4.170 -0.001 0.000 0.292 236 I C -0.317 175.964 176.117 0.274 0.000 0.999 236 I CA -0.801 60.711 61.300 0.353 0.000 1.310 236 I CB 1.394 39.591 38.000 0.328 0.000 1.404 236 I HN 0.252 nan 8.210 nan 0.000 0.496 237 V N 6.659 126.707 119.914 0.224 0.000 2.407 237 V HA 0.296 4.416 4.120 -0.001 0.000 0.291 237 V C 0.015 176.148 176.094 0.065 0.000 1.018 237 V CA -1.030 61.373 62.300 0.172 0.000 0.842 237 V CB 1.434 33.415 31.823 0.263 0.000 0.996 237 V HN 0.578 nan 8.190 nan 0.000 0.426 238 K N 4.666 125.094 120.400 0.048 0.000 2.219 238 K HA 0.379 4.698 4.320 -0.001 0.000 0.258 238 K C -2.594 173.979 176.600 -0.044 0.000 1.008 238 K CA -2.426 53.867 56.287 0.008 0.000 0.928 238 K CB 0.182 32.695 32.500 0.020 0.000 0.983 238 K HN 0.282 nan 8.250 nan 0.000 0.484 239 P HA -0.034 nan 4.420 nan 0.000 0.262 239 P C 0.624 177.877 177.300 -0.078 0.000 1.182 239 P CA 1.064 64.092 63.100 -0.120 0.000 0.761 239 P CB 0.278 31.912 31.700 -0.111 0.000 0.795 240 G N 1.373 110.120 108.800 -0.089 0.000 2.179 240 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 240 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 240 G C 0.350 175.225 174.900 -0.042 0.000 0.977 240 G CA 0.220 45.283 45.100 -0.060 0.000 0.641 240 G HN 0.576 nan 8.290 nan 0.000 0.533 241 D N -0.425 119.954 120.400 -0.033 0.000 2.539 241 D HA 0.704 5.343 4.640 -0.001 0.000 0.280 241 D C 0.599 176.892 176.300 -0.011 0.000 1.208 241 D CA 0.512 54.505 54.000 -0.012 0.000 1.088 241 D CB 1.671 42.476 40.800 0.007 0.000 1.149 241 D HN 0.811 nan 8.370 nan 0.000 0.596 242 V N -0.397 119.517 119.914 -0.000 0.000 2.888 242 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 242 V C -0.747 175.347 176.094 -0.000 0.000 1.114 242 V CA -1.114 61.182 62.300 -0.007 0.000 0.940 242 V CB 1.541 33.350 31.823 -0.022 0.000 1.021 242 V HN 0.416 nan 8.190 nan 0.000 0.426 243 L N 3.600 124.814 121.223 -0.015 0.000 2.307 243 L HA 0.834 5.173 4.340 -0.001 0.000 0.282 243 L C -0.507 176.326 176.870 -0.061 0.000 1.051 243 L CA 0.056 54.860 54.840 -0.060 0.000 0.804 243 L CB 1.598 43.541 42.059 -0.194 0.000 1.197 243 L HN 0.639 nan 8.230 nan 0.000 0.431 244 V N 6.625 126.495 119.914 -0.073 0.000 2.531 244 V HA 0.475 4.594 4.120 -0.001 0.000 0.301 244 V C -0.242 175.791 176.094 -0.102 0.000 1.034 244 V CA -0.429 61.832 62.300 -0.065 0.000 0.865 244 V CB 1.703 33.494 31.823 -0.053 0.000 0.995 244 V HN 0.593 nan 8.190 nan 0.000 0.424 245 I N 5.139 125.663 120.570 -0.076 0.000 2.389 245 I HA 0.460 4.629 4.170 -0.001 0.000 0.288 245 I C -0.311 175.782 176.117 -0.039 0.000 0.999 245 I CA -0.290 60.940 61.300 -0.116 0.000 1.129 245 I CB 1.583 39.544 38.000 -0.066 0.000 1.288 245 I HN 0.567 nan 8.210 nan 0.000 0.444 246 N N 4.995 123.649 118.700 -0.078 0.000 2.314 246 N HA 0.520 5.260 4.740 -0.001 0.000 0.294 246 N C -1.553 173.931 175.510 -0.044 0.000 1.029 246 N CA -0.026 53.007 53.050 -0.029 0.000 0.845 246 N CB 2.246 40.708 38.487 -0.042 0.000 1.321 246 N HN 0.627 nan 8.380 nan 0.000 0.481 247 S N 2.158 117.867 115.700 0.016 0.000 2.543 247 S HA 0.332 4.802 4.470 -0.001 0.000 0.274 247 S C -1.243 173.379 174.600 0.036 0.000 1.149 247 S CA -0.767 57.422 58.200 -0.018 0.000 0.866 247 S CB 0.605 63.782 63.200 -0.039 0.000 1.111 247 S HN 0.698 nan 8.310 nan 0.000 0.457 248 N N 1.949 120.592 118.700 -0.094 0.000 2.497 248 N HA 0.417 5.157 4.740 -0.001 0.000 0.284 248 N C 0.051 175.186 175.510 -0.625 0.000 1.459 248 N CA -0.025 52.936 53.050 -0.148 0.000 0.899 248 N CB 0.972 39.434 38.487 -0.043 0.000 1.316 248 N HN 1.098 nan 8.380 nan 0.000 0.500 249 G N 0.832 109.098 108.800 -0.890 0.000 2.318 249 G HA2 0.131 4.090 3.960 -0.001 0.000 0.302 249 G HA3 0.131 4.090 3.960 -0.001 0.000 0.302 249 G C -0.553 173.908 174.900 -0.732 0.000 1.633 249 G CA -0.532 43.914 45.100 -1.090 0.000 0.965 249 G HN 0.104 nan 8.290 nan 0.000 0.698 250 N N -2.003 116.039 118.700 -1.097 0.000 2.909 250 N HA -0.164 4.575 4.740 -0.001 0.000 0.242 250 N C 0.566 175.832 175.510 -0.406 0.000 0.975 250 N CA 1.036 53.487 53.050 -0.997 0.000 0.921 250 N CB -0.971 37.142 38.487 -0.624 0.000 1.112 250 N HN 0.827 nan 8.380 nan 0.000 0.581 251 L N 1.526 122.604 121.223 -0.241 0.000 2.410 251 L HA 0.173 4.513 4.340 -0.001 0.000 0.273 251 L C -0.110 176.701 176.870 -0.099 0.000 1.152 251 L CA 0.201 54.961 54.840 -0.133 0.000 0.855 251 L CB 0.227 42.207 42.059 -0.131 0.000 1.129 251 L HN 0.077 nan 8.230 nan 0.000 0.463 252 I N 5.509 126.041 120.570 -0.063 0.000 2.337 252 I HA 0.260 4.430 4.170 -0.001 0.000 0.285 252 I C 0.715 176.818 176.117 -0.022 0.000 1.041 252 I CA -0.343 60.931 61.300 -0.044 0.000 1.199 252 I CB 0.758 38.769 38.000 0.018 0.000 1.370 252 I HN 0.560 nan 8.210 nan 0.000 0.470 253 A N 10.118 132.821 122.820 -0.196 0.000 2.351 253 A HA 0.696 5.016 4.320 -0.001 0.000 0.257 253 A C -2.268 175.278 177.584 -0.063 0.000 1.087 253 A CA -1.041 50.806 52.037 -0.317 0.000 0.798 253 A CB -0.051 18.378 19.000 -0.951 0.000 1.033 253 A HN 0.441 nan 8.150 nan 0.000 0.488 254 P HA 0.269 nan 4.420 nan 0.000 0.277 254 P C -0.501 176.950 177.300 0.252 0.000 1.240 254 P CA -0.266 62.961 63.100 0.211 0.000 0.798 254 P CB 0.829 32.727 31.700 0.330 0.000 0.979 255 R N 0.864 121.664 120.500 0.500 0.000 2.468 255 R HA 0.470 4.810 4.340 -0.001 0.000 0.280 255 R C 0.932 177.616 176.300 0.641 0.000 0.963 255 R CA -0.080 56.372 56.100 0.587 0.000 1.083 255 R CB 0.297 30.908 30.300 0.517 0.000 1.200 255 R HN 0.789 nan 8.270 nan 0.000 0.541 256 G N 0.809 110.002 108.800 0.655 0.000 2.302 256 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.276 256 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.276 256 G C -1.771 173.136 174.900 0.013 0.000 1.316 256 G CA -0.825 44.406 45.100 0.218 0.000 0.988 256 G HN 0.177 nan 8.290 nan 0.000 0.479 257 Y N -1.211 118.735 120.300 -0.590 0.000 2.598 257 Y HA 0.871 5.420 4.550 -0.001 0.000 0.340 257 Y C -0.787 174.800 175.900 -0.521 0.000 1.038 257 Y CA -2.284 55.509 58.100 -0.511 0.000 1.100 257 Y CB 1.215 39.312 38.460 -0.606 0.000 1.281 257 Y HN 0.478 nan 8.280 nan 0.000 0.488 258 F N 1.738 121.824 119.950 0.228 0.000 2.399 258 F HA 0.480 5.006 4.527 -0.001 0.000 0.334 258 F C 0.331 176.294 175.800 0.272 0.000 1.097 258 F CA -0.801 57.340 58.000 0.235 0.000 1.076 258 F CB 1.533 40.660 39.000 0.212 0.000 1.162 258 F HN 0.347 nan 8.300 nan 0.000 0.495 259 K N 3.541 124.141 120.400 0.334 0.000 2.270 259 K HA 0.401 4.721 4.320 -0.001 0.000 0.276 259 K C -0.474 176.199 176.600 0.121 0.000 1.023 259 K CA -0.190 56.210 56.287 0.189 0.000 0.955 259 K CB 0.811 33.279 32.500 -0.053 0.000 0.975 259 K HN 0.574 nan 8.250 nan 0.000 0.471 260 M N 3.634 123.285 119.600 0.085 0.000 2.336 260 M HA 0.350 4.830 4.480 -0.001 0.000 0.342 260 M C -0.132 176.161 176.300 -0.012 0.000 1.128 260 M CA -0.615 54.706 55.300 0.036 0.000 1.016 260 M CB 1.764 34.399 32.600 0.058 0.000 1.665 260 M HN 0.584 nan 8.290 nan 0.000 0.445 261 R N 0.505 120.975 120.500 -0.050 0.000 2.867 261 R HA 0.717 5.056 4.340 -0.001 0.000 0.268 261 R C -1.163 175.106 176.300 -0.052 0.000 1.014 261 R CA -0.890 55.176 56.100 -0.057 0.000 0.946 261 R CB 1.252 31.497 30.300 -0.092 0.000 1.208 261 R HN 0.398 nan 8.270 nan 0.000 0.477 262 T N 0.763 115.296 114.554 -0.036 0.000 2.771 262 T HA 0.556 4.906 4.350 -0.001 0.000 0.291 262 T C -0.158 174.521 174.700 -0.034 0.000 0.954 262 T CA 0.085 62.170 62.100 -0.026 0.000 1.045 262 T CB 1.337 70.198 68.868 -0.010 0.000 0.917 262 T HN 0.745 nan 8.240 nan 0.000 0.484 263 G N 2.100 110.881 108.800 -0.032 0.000 2.871 263 G HA2 0.546 4.506 3.960 -0.001 0.000 0.282 263 G HA3 0.546 4.506 3.960 -0.001 0.000 0.282 263 G C -0.928 173.973 174.900 0.002 0.000 1.212 263 G CA -0.957 44.126 45.100 -0.028 0.000 0.812 263 G HN 0.592 nan 8.290 nan 0.000 0.547 264 K N -0.358 120.060 120.400 0.029 0.000 2.792 264 K HA 0.531 4.850 4.320 -0.001 0.000 0.207 264 K C -0.230 176.478 176.600 0.181 0.000 1.103 264 K CA -0.206 56.128 56.287 0.078 0.000 1.048 264 K CB 0.909 33.447 32.500 0.064 0.000 0.777 264 K HN 0.241 nan 8.250 nan 0.000 0.468 265 S N 0.007 115.774 115.700 0.111 0.000 2.616 265 S HA 0.593 5.062 4.470 -0.001 0.000 0.277 265 S C -0.463 174.252 174.600 0.191 0.000 1.234 265 S CA -0.769 57.512 58.200 0.134 0.000 1.028 265 S CB 1.646 64.800 63.200 -0.077 0.000 0.988 265 S HN 0.329 nan 8.310 nan 0.000 0.522 266 S N 0.238 116.058 115.700 0.200 0.000 2.752 266 S HA 0.746 5.215 4.470 -0.001 0.000 0.284 266 S C -1.653 172.986 174.600 0.064 0.000 1.189 266 S CA -0.740 57.538 58.200 0.129 0.000 0.835 266 S CB 0.938 64.226 63.200 0.146 0.000 1.192 266 S HN 0.701 nan 8.310 nan 0.000 0.506 267 I N 1.622 122.182 120.570 -0.017 0.000 2.828 267 I HA 0.716 4.886 4.170 -0.001 0.000 0.302 267 I C -1.208 174.868 176.117 -0.067 0.000 1.101 267 I CA -0.842 60.413 61.300 -0.076 0.000 1.031 267 I CB 1.859 39.772 38.000 -0.145 0.000 1.231 267 I HN 0.814 nan 8.210 nan 0.000 0.427 268 M N 5.583 125.144 119.600 -0.065 0.000 2.484 268 M HA 0.531 5.011 4.480 -0.001 0.000 0.289 268 M C -1.753 174.524 176.300 -0.039 0.000 1.206 268 M CA -0.656 54.614 55.300 -0.051 0.000 0.892 268 M CB 2.430 34.991 32.600 -0.065 0.000 1.712 268 M HN 0.525 nan 8.290 nan 0.000 0.462 269 R N 2.076 122.558 120.500 -0.029 0.000 2.338 269 R HA 0.656 4.996 4.340 -0.001 0.000 0.317 269 R C -1.205 175.081 176.300 -0.023 0.000 0.968 269 R CA -0.484 55.601 56.100 -0.024 0.000 0.849 269 R CB 1.912 32.201 30.300 -0.020 0.000 1.128 269 R HN 0.653 nan 8.270 nan 0.000 0.448 270 S N 1.221 116.907 115.700 -0.024 0.000 2.548 270 S HA 0.157 4.626 4.470 -0.001 0.000 0.278 270 S C -1.000 173.590 174.600 -0.017 0.000 1.150 270 S CA -0.835 57.354 58.200 -0.018 0.000 0.907 270 S CB 1.394 64.582 63.200 -0.021 0.000 1.108 270 S HN 0.628 nan 8.310 nan 0.000 0.459 271 D N 2.634 123.029 120.400 -0.008 0.000 2.427 271 D HA 0.270 4.909 4.640 -0.001 0.000 0.224 271 D C 0.680 176.979 176.300 -0.003 0.000 1.157 271 D CA 0.063 54.060 54.000 -0.005 0.000 0.828 271 D CB 0.834 41.634 40.800 0.001 0.000 0.974 271 D HN 0.662 nan 8.370 nan 0.000 0.498 272 A N 2.593 125.410 122.820 -0.004 0.000 2.462 272 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 272 A C -2.065 175.518 177.584 -0.002 0.000 1.076 272 A CA -0.859 51.178 52.037 0.000 0.000 0.773 272 A CB 0.084 19.087 19.000 0.004 0.000 1.010 272 A HN -0.031 nan 8.150 nan 0.000 0.493 273 P HA 0.214 nan 4.420 nan 0.000 0.271 273 P C -0.638 176.663 177.300 0.000 0.000 1.216 273 P CA 0.265 63.365 63.100 0.001 0.000 0.776 273 P CB 0.561 32.263 31.700 0.005 0.000 0.881 274 I N 2.381 122.949 120.570 -0.004 0.000 2.396 274 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 274 I C 0.774 176.893 176.117 0.005 0.000 0.999 274 I CA 0.234 61.534 61.300 -0.000 0.000 1.310 274 I CB 0.957 38.952 38.000 -0.009 0.000 1.404 274 I HN 0.386 nan 8.210 nan 0.000 0.496 275 D N 3.025 123.431 120.400 0.011 0.000 2.559 275 D HA 0.368 5.008 4.640 -0.001 0.000 0.250 275 D C -1.180 175.128 176.300 0.013 0.000 1.135 275 D CA -0.381 53.625 54.000 0.011 0.000 0.955 275 D CB 2.068 42.875 40.800 0.012 0.000 1.442 275 D HN 0.309 nan 8.370 nan 0.000 0.471 276 T N 1.125 115.686 114.554 0.011 0.000 2.738 276 T HA 0.606 4.956 4.350 -0.001 0.000 0.298 276 T C -0.464 174.243 174.700 0.012 0.000 0.962 276 T CA -0.272 61.835 62.100 0.011 0.000 0.972 276 T CB -0.772 68.101 68.868 0.008 0.000 0.928 276 T HN 0.610 nan 8.240 nan 0.000 0.474 277 c N 2.237 120.846 118.600 0.014 0.000 3.275 277 c HA 0.784 5.354 4.570 -0.001 0.000 0.340 277 c C -0.993 173.106 174.090 0.014 0.000 1.366 277 c CA -1.607 54.730 56.329 0.013 0.000 1.227 277 c CB 0.327 42.846 42.510 0.016 0.000 1.512 277 c HN 0.991 nan 8.230 nan 0.000 0.461 278 I N 0.973 121.549 120.570 0.010 0.000 2.474 278 I HA 0.812 4.981 4.170 -0.001 0.000 0.294 278 I C -0.474 175.651 176.117 0.013 0.000 1.005 278 I CA 0.192 61.495 61.300 0.005 0.000 1.113 278 I CB 1.724 39.719 38.000 -0.009 0.000 1.289 278 I HN 1.058 nan 8.210 nan 0.000 0.436 279 S N 4.030 119.744 115.700 0.022 0.000 2.542 279 S HA 0.348 4.817 4.470 -0.001 0.000 0.276 279 S C -0.090 174.550 174.600 0.068 0.000 1.148 279 S CA -0.575 57.650 58.200 0.042 0.000 0.886 279 S CB 1.711 64.946 63.200 0.058 0.000 1.109 279 S HN 0.860 nan 8.310 nan 0.000 0.458 280 E N 0.889 121.133 120.200 0.074 0.000 2.307 280 E HA 0.096 4.446 4.350 -0.001 0.000 0.195 280 E C 0.357 177.091 176.600 0.223 0.000 0.975 280 E CA 0.268 56.750 56.400 0.137 0.000 0.878 280 E CB 0.573 30.317 29.700 0.073 0.000 0.845 280 E HN 0.507 nan 8.360 nan 0.000 0.488 281 c N 1.917 120.598 118.600 0.135 0.000 2.273 281 c HA 0.524 5.094 4.570 -0.001 0.000 0.328 281 c C -0.100 174.068 174.090 0.130 0.000 1.275 281 c CA -0.630 55.767 56.329 0.113 0.000 1.704 281 c CB -1.150 41.403 42.510 0.072 0.000 2.326 281 c HN 0.130 nan 8.230 nan 0.000 0.517 282 I N 5.043 125.704 120.570 0.152 0.000 2.562 282 I HA 0.513 4.683 4.170 -0.001 0.000 0.301 282 I C 0.452 176.632 176.117 0.104 0.000 1.003 282 I CA 0.106 61.486 61.300 0.135 0.000 1.127 282 I CB 2.310 40.407 38.000 0.161 0.000 1.304 282 I HN 0.557 nan 8.210 nan 0.000 0.446 283 T N 4.993 119.590 114.554 0.073 0.000 2.903 283 T HA 0.309 4.659 4.350 -0.001 0.000 0.299 283 T C -2.147 172.573 174.700 0.033 0.000 1.093 283 T CA -1.188 60.944 62.100 0.053 0.000 1.002 283 T CB 2.338 71.241 68.868 0.058 0.000 1.127 283 T HN 0.247 nan 8.240 nan 0.000 0.488 284 P HA -0.058 nan 4.420 nan 0.000 0.218 284 P C 0.634 177.941 177.300 0.011 0.000 1.146 284 P CA 1.010 64.113 63.100 0.005 0.000 0.813 284 P CB 0.086 31.783 31.700 -0.005 0.000 0.778 285 N N -1.039 117.672 118.700 0.019 0.000 2.521 285 N HA 0.234 4.974 4.740 -0.001 0.000 0.188 285 N C 0.882 176.408 175.510 0.027 0.000 1.146 285 N CA 0.935 53.999 53.050 0.023 0.000 0.893 285 N CB -0.135 38.371 38.487 0.031 0.000 0.975 285 N HN 0.136 nan 8.380 nan 0.000 0.451 286 G N -1.327 107.490 108.800 0.029 0.000 2.479 286 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.686 286 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.686 286 G C -0.774 174.153 174.900 0.045 0.000 1.295 286 G CA -0.865 44.254 45.100 0.033 0.000 0.922 286 G HN 0.064 nan 8.290 nan 0.000 0.582 287 S N -0.680 115.049 115.700 0.049 0.000 2.614 287 S HA 0.738 5.207 4.470 -0.001 0.000 0.265 287 S C 0.655 175.287 174.600 0.053 0.000 1.303 287 S CA 0.446 58.682 58.200 0.061 0.000 1.000 287 S CB 0.634 63.873 63.200 0.065 0.000 0.935 287 S HN 1.337 nan 8.310 nan 0.000 0.551 288 I N -0.877 119.727 120.570 0.058 0.000 2.865 288 I HA 0.647 4.816 4.170 -0.001 0.000 0.302 288 I C -2.925 173.219 176.117 0.045 0.000 1.140 288 I CA -2.906 58.424 61.300 0.050 0.000 1.021 288 I CB 2.451 40.485 38.000 0.058 0.000 1.233 288 I HN 0.350 nan 8.210 nan 0.000 0.427 289 P HA 0.194 nan 4.420 nan 0.000 0.278 289 P C -0.865 176.447 177.300 0.020 0.000 1.238 289 P CA -0.291 62.825 63.100 0.026 0.000 0.794 289 P CB 0.837 32.548 31.700 0.020 0.000 0.955 290 N N 0.285 118.993 118.700 0.012 0.000 2.389 290 N HA -0.013 4.727 4.740 -0.001 0.000 0.260 290 N C 0.169 175.668 175.510 -0.018 0.000 1.191 290 N CA -0.318 52.731 53.050 -0.001 0.000 0.885 290 N CB -0.789 37.699 38.487 0.002 0.000 1.162 290 N HN 0.294 nan 8.380 nan 0.000 0.512 291 D N -0.331 120.061 120.400 -0.015 0.000 2.234 291 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 291 D C 0.167 176.443 176.300 -0.040 0.000 0.962 291 D CA 0.874 54.860 54.000 -0.023 0.000 0.855 291 D CB 0.192 40.985 40.800 -0.012 0.000 0.951 291 D HN 0.160 nan 8.370 nan 0.000 0.500 292 K N 0.465 120.841 120.400 -0.039 0.000 2.087 292 K HA 0.198 4.517 4.320 -0.001 0.000 0.255 292 K C -1.665 174.849 176.600 -0.143 0.000 0.988 292 K CA -1.762 54.487 56.287 -0.063 0.000 0.915 292 K CB 1.237 33.725 32.500 -0.020 0.000 1.043 292 K HN -0.060 nan 8.250 nan 0.000 0.457 293 P HA -0.029 nan 4.420 nan 0.000 0.227 293 P C -0.411 176.447 177.300 -0.737 0.000 1.161 293 P CA 0.986 63.733 63.100 -0.587 0.000 0.788 293 P CB 0.373 31.566 31.700 -0.846 0.000 0.822 294 F N 0.066 120.011 119.950 -0.009 0.000 2.577 294 F HA 0.478 5.005 4.527 0.000 0.000 0.318 294 F C 0.261 176.049 175.800 -0.022 0.000 1.065 294 F CA -1.071 56.916 58.000 -0.021 0.000 0.929 294 F CB 1.841 40.813 39.000 -0.047 0.000 1.237 294 F HN -0.265 nan 8.300 nan 0.000 0.468 295 Q N 0.299 120.196 119.800 0.163 0.000 2.456 295 Q HA 0.375 4.715 4.340 -0.001 0.000 0.283 295 Q C -1.316 174.695 176.000 0.019 0.000 1.084 295 Q CA -0.897 54.966 55.803 0.099 0.000 0.801 295 Q CB 1.979 30.792 28.738 0.124 0.000 1.434 295 Q HN 0.634 nan 8.270 nan 0.000 0.419 296 N N 0.706 119.422 118.700 0.025 0.000 2.240 296 N HA 0.105 4.844 4.740 -0.001 0.000 0.240 296 N C -0.299 175.324 175.510 0.189 0.000 1.277 296 N CA 0.172 53.198 53.050 -0.041 0.000 0.873 296 N CB 0.833 39.269 38.487 -0.085 0.000 1.222 296 N HN 0.419 nan 8.380 nan 0.000 0.507 297 V N 0.595 120.639 119.914 0.217 0.000 2.346 297 V HA 0.109 4.228 4.120 -0.001 0.000 0.244 297 V C 0.719 176.927 176.094 0.189 0.000 1.037 297 V CA 1.044 63.444 62.300 0.167 0.000 1.029 297 V CB -0.217 31.675 31.823 0.115 0.000 0.663 297 V HN 0.410 nan 8.190 nan 0.000 0.454 298 N N -0.747 118.075 118.700 0.204 0.000 2.636 298 N HA 0.117 4.857 4.740 -0.001 0.000 0.261 298 N C 0.205 175.570 175.510 -0.242 0.000 1.195 298 N CA -0.302 52.745 53.050 -0.005 0.000 0.902 298 N CB 1.808 40.289 38.487 -0.009 0.000 1.627 298 N HN 0.238 nan 8.380 nan 0.000 0.491 299 K N 1.250 121.250 120.400 -0.667 0.000 2.459 299 K HA 0.221 4.541 4.320 -0.001 0.000 0.193 299 K C 0.239 176.688 176.600 -0.253 0.000 1.030 299 K CA 0.549 56.393 56.287 -0.738 0.000 1.026 299 K CB 0.196 32.202 32.500 -0.824 0.000 0.809 299 K HN 0.410 nan 8.250 nan 0.000 0.504 300 I N 3.269 123.747 120.570 -0.153 0.000 2.304 300 I HA 0.112 4.281 4.170 -0.001 0.000 0.291 300 I C -0.223 175.891 176.117 -0.006 0.000 1.018 300 I CA -0.526 60.739 61.300 -0.059 0.000 1.260 300 I CB 1.413 39.384 38.000 -0.048 0.000 1.390 300 I HN 0.205 nan 8.210 nan 0.000 0.475 301 T N 2.398 116.968 114.554 0.027 0.000 2.883 301 T HA 0.548 4.897 4.350 -0.001 0.000 0.296 301 T C -1.197 173.568 174.700 0.108 0.000 1.117 301 T CA -0.896 61.242 62.100 0.063 0.000 1.006 301 T CB 2.224 71.125 68.868 0.055 0.000 1.191 301 T HN 0.388 nan 8.240 nan 0.000 0.508 302 Y N -0.008 120.276 120.300 -0.026 0.000 2.361 302 Y HA 0.594 5.144 4.550 -0.001 0.000 0.328 302 Y C 0.151 176.002 175.900 -0.081 0.000 1.044 302 Y CA 0.796 58.857 58.100 -0.066 0.000 1.085 302 Y CB 1.128 39.529 38.460 -0.098 0.000 1.194 302 Y HN 1.517 nan 8.280 nan 0.000 0.438 303 G N 2.653 111.094 108.800 -0.598 0.000 2.396 303 G HA2 0.239 4.198 3.960 -0.001 0.000 0.254 303 G HA3 0.239 4.198 3.960 -0.001 0.000 0.254 303 G C -1.023 173.800 174.900 -0.129 0.000 1.248 303 G CA -0.508 44.370 45.100 -0.372 0.000 1.033 303 G HN 1.404 nan 8.290 nan 0.000 0.502 304 A N -0.374 122.436 122.820 -0.017 0.000 2.906 304 A HA 0.529 4.848 4.320 -0.001 0.000 0.289 304 A C 0.673 178.258 177.584 0.002 0.000 1.675 304 A CA 0.887 52.918 52.037 -0.010 0.000 1.372 304 A CB -1.296 17.708 19.000 0.007 0.000 1.091 304 A HN 1.531 nan 8.150 nan 0.000 0.579 305 c N 2.205 120.804 118.600 -0.002 0.000 2.470 305 c HA 0.649 5.219 4.570 -0.001 0.000 0.341 305 c C -2.086 172.014 174.090 0.018 0.000 1.190 305 c CA -0.979 55.362 56.329 0.020 0.000 1.904 305 c CB 1.303 43.836 42.510 0.038 0.000 2.354 305 c HN 0.658 nan 8.230 nan 0.000 0.509 306 P HA 0.251 nan 4.420 nan 0.000 0.272 306 P C -0.983 176.365 177.300 0.080 0.000 1.223 306 P CA -0.246 62.861 63.100 0.011 0.000 0.784 306 P CB 0.402 32.109 31.700 0.011 0.000 0.923 307 K N 1.623 122.084 120.400 0.101 0.000 2.416 307 K HA 0.091 4.411 4.320 -0.001 0.000 0.283 307 K C -0.264 176.496 176.600 0.267 0.000 1.037 307 K CA 0.055 56.464 56.287 0.203 0.000 0.995 307 K CB -0.328 32.336 32.500 0.274 0.000 0.938 307 K HN 0.392 nan 8.250 nan 0.000 0.475 308 Y N 2.814 123.185 120.300 0.119 0.000 2.425 308 Y HA 0.298 4.847 4.550 -0.001 0.000 0.331 308 Y C -0.217 175.729 175.900 0.076 0.000 1.157 308 Y CA 0.049 58.205 58.100 0.092 0.000 1.372 308 Y CB 0.579 39.073 38.460 0.056 0.000 1.253 308 Y HN 0.319 nan 8.280 nan 0.000 0.536 309 V N 6.711 126.197 119.914 -0.713 0.000 3.130 309 V HA 0.240 4.360 4.120 -0.001 0.000 0.310 309 V C 0.233 175.876 176.094 -0.752 0.000 1.158 309 V CA -0.929 61.053 62.300 -0.531 0.000 1.029 309 V CB 2.410 34.028 31.823 -0.342 0.000 1.057 309 V HN 0.892 nan 8.190 nan 0.000 0.436 310 K N 0.625 120.800 120.400 -0.375 0.000 2.116 310 K HA 0.072 4.392 4.320 -0.001 0.000 0.203 310 K C 0.320 176.804 176.600 -0.192 0.000 1.052 310 K CA 0.618 56.765 56.287 -0.234 0.000 0.952 310 K CB 0.050 32.487 32.500 -0.105 0.000 0.729 310 K HN 0.593 nan 8.250 nan 0.000 0.446 311 Q N 0.988 120.674 119.800 -0.190 0.000 2.395 311 Q HA -0.029 4.310 4.340 -0.001 0.000 0.271 311 Q C 0.600 176.533 176.000 -0.113 0.000 1.026 311 Q CA 0.266 55.989 55.803 -0.133 0.000 0.900 311 Q CB 0.472 29.127 28.738 -0.139 0.000 1.266 311 Q HN 0.278 nan 8.270 nan 0.000 0.430 312 N N -0.110 118.550 118.700 -0.066 0.000 2.205 312 N HA 0.012 4.752 4.740 -0.001 0.000 0.201 312 N C -0.522 174.975 175.510 -0.022 0.000 1.128 312 N CA 0.118 53.143 53.050 -0.041 0.000 0.867 312 N CB 0.978 39.452 38.487 -0.022 0.000 0.996 312 N HN 0.443 nan 8.380 nan 0.000 0.503 313 T N 0.139 114.678 114.554 -0.025 0.000 2.956 313 T HA 0.562 4.911 4.350 -0.001 0.000 0.312 313 T C -2.335 172.357 174.700 -0.014 0.000 1.151 313 T CA -0.578 61.517 62.100 -0.008 0.000 1.024 313 T CB 1.242 70.107 68.868 -0.004 0.000 1.140 313 T HN -0.012 nan 8.240 nan 0.000 0.473 314 L N 4.111 125.337 121.223 0.005 0.000 2.620 314 L HA 0.507 4.846 4.340 -0.001 0.000 0.261 314 L C -0.734 176.154 176.870 0.030 0.000 0.978 314 L CA -0.294 54.549 54.840 0.005 0.000 0.897 314 L CB 1.625 43.679 42.059 -0.008 0.000 1.207 314 L HN 0.657 nan 8.230 nan 0.000 0.425 315 K N 3.800 124.211 120.400 0.019 0.000 2.234 315 K HA 0.481 4.801 4.320 -0.001 0.000 0.277 315 K C -0.806 175.809 176.600 0.025 0.000 1.038 315 K CA -0.862 55.439 56.287 0.023 0.000 0.888 315 K CB 1.936 34.444 32.500 0.013 0.000 1.091 315 K HN 0.349 nan 8.250 nan 0.000 0.467 316 L N 3.247 124.489 121.223 0.032 0.000 2.260 316 L HA 0.257 4.597 4.340 -0.001 0.000 0.289 316 L C -0.305 176.578 176.870 0.022 0.000 1.057 316 L CA 0.071 54.930 54.840 0.031 0.000 0.811 316 L CB 0.808 42.890 42.059 0.038 0.000 1.184 316 L HN 0.707 nan 8.230 nan 0.000 0.429 317 A N 3.114 125.945 122.820 0.018 0.000 2.492 317 A HA 0.397 4.717 4.320 -0.001 0.000 0.254 317 A C 0.843 178.437 177.584 0.017 0.000 1.091 317 A CA 0.411 52.458 52.037 0.016 0.000 0.768 317 A CB -0.255 18.753 19.000 0.012 0.000 1.028 317 A HN 0.856 nan 8.150 nan 0.000 0.498 318 T N 0.199 114.765 114.554 0.020 0.000 3.266 318 T HA 0.555 4.904 4.350 -0.001 0.000 0.278 318 T C 0.437 175.156 174.700 0.032 0.000 1.010 318 T CA 0.173 62.286 62.100 0.022 0.000 0.909 318 T CB -0.036 68.845 68.868 0.021 0.000 1.122 318 T HN 1.303 nan 8.240 nan 0.000 0.536 319 G N 1.474 110.295 108.800 0.035 0.000 2.682 319 G HA2 0.606 4.566 3.960 -0.001 0.000 0.290 319 G HA3 0.606 4.566 3.960 -0.001 0.000 0.290 319 G C -0.467 174.460 174.900 0.045 0.000 1.425 319 G CA -1.343 43.791 45.100 0.057 0.000 0.807 319 G HN 0.486 nan 8.290 nan 0.000 0.482 320 M N -0.388 119.253 119.600 0.067 0.000 2.036 320 M HA 0.579 5.058 4.480 -0.001 0.000 0.276 320 M C 0.696 177.006 176.300 0.016 0.000 1.262 320 M CA -0.396 54.918 55.300 0.024 0.000 1.097 320 M CB 0.503 33.106 32.600 0.005 0.000 1.386 320 M HN 0.467 nan 8.290 nan 0.000 0.482 321 R N 1.197 121.684 120.500 -0.021 0.000 2.590 321 R HA 0.068 4.407 4.340 -0.001 0.000 0.274 321 R C -0.944 175.365 176.300 0.016 0.000 1.061 321 R CA 0.028 56.122 56.100 -0.010 0.000 1.081 321 R CB 0.308 30.592 30.300 -0.027 0.000 0.984 321 R HN 0.813 nan 8.270 nan 0.000 0.448 322 N N 2.932 121.645 118.700 0.022 0.000 2.462 322 N HA 0.184 4.923 4.740 -0.001 0.000 0.242 322 N C -1.654 173.886 175.510 0.050 0.000 1.010 322 N CA -0.426 52.642 53.050 0.030 0.000 0.939 322 N CB 1.368 39.852 38.487 -0.004 0.000 1.127 322 N HN 0.302 nan 8.380 nan 0.000 0.509 323 V N 5.903 125.877 119.914 0.101 0.000 2.266 323 V HA 0.350 4.470 4.120 -0.001 0.000 0.266 323 V C -1.797 174.330 176.094 0.054 0.000 1.036 323 V CA -1.239 61.115 62.300 0.089 0.000 0.828 323 V CB 0.310 32.225 31.823 0.154 0.000 1.081 323 V HN 0.662 nan 8.190 nan 0.000 0.449 324 P HA 0.218 nan 4.420 nan 0.000 0.272 324 P C 0.430 177.726 177.300 -0.006 0.000 1.223 324 P CA -0.025 63.074 63.100 -0.002 0.000 0.784 324 P CB 2.142 33.837 31.700 -0.009 0.000 0.923 325 E N 0.847 121.037 120.200 -0.016 0.000 2.127 325 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 325 E C 1.856 178.450 176.600 -0.010 0.000 0.964 325 E CA 0.268 56.659 56.400 -0.014 0.000 0.832 325 E CB 0.101 29.788 29.700 -0.022 0.000 0.790 325 E HN 0.398 nan 8.360 nan 0.000 0.465 326 K N -0.128 120.265 120.400 -0.011 0.000 2.007 326 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 326 K C 1.377 177.973 176.600 -0.007 0.000 1.047 326 K CA 1.717 57.999 56.287 -0.009 0.000 0.937 326 K CB 0.231 32.725 32.500 -0.010 0.000 0.718 326 K HN 0.164 nan 8.250 nan 0.000 0.438 327 Q N -1.824 117.971 119.800 -0.008 0.000 5.556 327 Q HA -0.152 4.188 4.340 -0.001 0.000 0.299 327 Q C -0.858 175.137 176.000 -0.008 0.000 1.844 327 Q CA 1.598 57.397 55.803 -0.006 0.000 0.657 327 Q CB -1.418 27.317 28.738 -0.003 0.000 1.202 327 Q HN 0.397 nan 8.270 nan 0.000 0.673 328 T N 0.000 114.550 114.554 -0.006 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 328 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658