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 1m3u_1_D DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.271 177.300 -0.049 0.000 1.155 3 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 3 P CB 0.000 31.683 31.700 -0.027 0.000 0.726 4 T N 1.935 116.458 114.554 -0.052 0.000 2.832 4 T HA 0.622 4.972 4.350 -0.001 0.000 0.296 4 T C 0.271 174.913 174.700 -0.097 0.000 0.968 4 T CA 0.185 62.234 62.100 -0.085 0.000 1.107 4 T CB 0.541 69.366 68.868 -0.071 0.000 0.916 4 T HN 0.718 nan 8.240 nan 0.000 0.517 5 T N -0.026 114.445 114.554 -0.137 0.000 2.887 5 T HA 0.474 4.824 4.350 -0.001 0.000 0.292 5 T C 1.223 175.823 174.700 -0.166 0.000 1.087 5 T CA -0.894 61.131 62.100 -0.124 0.000 1.009 5 T CB 0.976 69.784 68.868 -0.101 0.000 1.203 5 T HN 0.221 nan 8.240 nan 0.000 0.518 6 I N 1.634 122.128 120.570 -0.127 0.000 2.248 6 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 6 I C 2.391 178.415 176.117 -0.154 0.000 1.107 6 I CA 2.346 63.568 61.300 -0.130 0.000 1.373 6 I CB -0.648 37.305 38.000 -0.078 0.000 1.055 6 I HN 0.806 nan 8.210 nan 0.000 0.418 7 S N 0.281 115.897 115.700 -0.140 0.000 2.399 7 S HA -0.190 4.280 4.470 -0.001 0.000 0.231 7 S C 1.955 176.424 174.600 -0.218 0.000 1.022 7 S CA 1.255 59.370 58.200 -0.141 0.000 0.983 7 S CB -1.046 62.090 63.200 -0.105 0.000 0.803 7 S HN 0.485 nan 8.310 nan 0.000 0.480 8 L N 1.780 122.825 121.223 -0.297 0.000 2.046 8 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 8 L C 2.118 178.544 176.870 -0.739 0.000 1.077 8 L CA 1.527 56.062 54.840 -0.508 0.000 0.747 8 L CB -0.643 41.098 42.059 -0.530 0.000 0.896 8 L HN 0.311 nan 8.230 nan 0.000 0.432 9 L N -1.233 119.645 121.223 -0.574 0.000 2.093 9 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 9 L C 2.566 179.309 176.870 -0.212 0.000 1.085 9 L CA 1.153 55.648 54.840 -0.575 0.000 0.755 9 L CB -0.601 41.116 42.059 -0.569 0.000 0.904 9 L HN 0.350 nan 8.230 nan 0.000 0.435 10 Q N 0.626 120.332 119.800 -0.157 0.000 2.119 10 Q HA -0.191 4.148 4.340 -0.001 0.000 0.201 10 Q C 2.389 178.368 176.000 -0.034 0.000 0.972 10 Q CA 1.896 57.669 55.803 -0.050 0.000 0.847 10 Q CB -0.073 28.633 28.738 -0.053 0.000 0.903 10 Q HN 0.140 nan 8.270 nan 0.000 0.433 11 K N -0.981 119.356 120.400 -0.105 0.000 2.057 11 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 11 K C 2.028 178.677 176.600 0.082 0.000 1.050 11 K CA 1.572 57.829 56.287 -0.050 0.000 0.935 11 K CB -0.815 31.618 32.500 -0.111 0.000 0.715 11 K HN 0.692 nan 8.250 nan 0.000 0.439 12 Y N 0.421 120.714 120.300 -0.012 0.000 2.224 12 Y HA -0.192 4.358 4.550 -0.001 0.000 0.289 12 Y C 2.666 178.624 175.900 0.098 0.000 1.146 12 Y CA 1.673 59.800 58.100 0.046 0.000 1.182 12 Y CB -0.103 38.402 38.460 0.075 0.000 0.983 12 Y HN 0.250 nan 8.280 nan 0.000 0.524 13 K N 0.880 121.444 120.400 0.273 0.000 2.057 13 K HA -0.238 4.082 4.320 -0.001 0.000 0.207 13 K C 1.868 178.537 176.600 0.114 0.000 1.049 13 K CA 1.684 58.084 56.287 0.188 0.000 0.931 13 K CB -0.114 32.480 32.500 0.157 0.000 0.714 13 K HN 0.323 nan 8.250 nan 0.000 0.440 14 Q N 0.286 120.142 119.800 0.093 0.000 2.170 14 Q HA -0.151 4.188 4.340 -0.001 0.000 0.203 14 Q C 1.125 177.163 176.000 0.062 0.000 0.976 14 Q CA 1.738 57.577 55.803 0.061 0.000 0.858 14 Q CB 0.150 28.913 28.738 0.041 0.000 0.907 14 Q HN 0.446 nan 8.270 nan 0.000 0.433 15 E N 0.100 120.353 120.200 0.088 0.000 2.479 15 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 15 E C -0.340 176.294 176.600 0.056 0.000 1.049 15 E CA -0.170 56.274 56.400 0.073 0.000 0.870 15 E CB 0.339 30.097 29.700 0.097 0.000 0.944 15 E HN 0.085 nan 8.360 nan 0.000 0.492 16 K N 1.441 121.880 120.400 0.065 0.000 3.071 16 K HA -0.211 4.109 4.320 -0.001 0.000 0.262 16 K C -0.339 176.274 176.600 0.021 0.000 0.977 16 K CA 0.549 56.862 56.287 0.043 0.000 0.721 16 K CB -0.945 31.567 32.500 0.020 0.000 1.293 16 K HN 0.077 nan 8.250 nan 0.000 0.475 17 K N 1.843 122.263 120.400 0.035 0.000 2.268 17 K HA 0.158 4.478 4.320 -0.001 0.000 0.276 17 K C -0.186 176.389 176.600 -0.041 0.000 1.080 17 K CA -0.406 55.846 56.287 -0.059 0.000 0.910 17 K CB 0.505 32.901 32.500 -0.173 0.000 1.163 17 K HN 0.105 nan 8.250 nan 0.000 0.465 18 R N 3.080 123.533 120.500 -0.079 0.000 2.590 18 R HA 0.111 4.450 4.340 -0.001 0.000 0.274 18 R C -0.269 175.957 176.300 -0.124 0.000 1.061 18 R CA 0.101 56.120 56.100 -0.134 0.000 1.081 18 R CB 0.265 30.471 30.300 -0.157 0.000 0.984 18 R HN 0.417 nan 8.270 nan 0.000 0.448 19 F N -0.443 119.427 119.950 -0.133 0.000 2.551 19 F HA 0.728 5.254 4.527 -0.001 0.000 0.316 19 F C -0.728 174.989 175.800 -0.138 0.000 1.089 19 F CA -1.554 56.358 58.000 -0.146 0.000 0.915 19 F CB 1.267 40.253 39.000 -0.024 0.000 1.186 19 F HN 0.457 nan 8.300 nan 0.000 0.456 20 A N 2.008 124.818 122.820 -0.016 0.000 2.310 20 A HA 0.745 5.064 4.320 -0.001 0.000 0.299 20 A C -0.030 177.613 177.584 0.098 0.000 1.147 20 A CA 0.150 52.070 52.037 -0.194 0.000 0.818 20 A CB 0.408 18.995 19.000 -0.689 0.000 1.096 20 A HN 1.205 nan 8.150 nan 0.000 0.495 21 T N -0.438 114.209 114.554 0.155 0.000 2.901 21 T HA 0.749 5.098 4.350 -0.001 0.000 0.293 21 T C -0.627 174.151 174.700 0.129 0.000 1.084 21 T CA -0.564 61.630 62.100 0.156 0.000 1.008 21 T CB 1.177 70.149 68.868 0.173 0.000 1.170 21 T HN 0.932 nan 8.240 nan 0.000 0.509 22 I N 1.399 121.969 120.570 0.000 0.000 2.913 22 I HA 0.533 4.702 4.170 -0.001 0.000 0.302 22 I C -0.071 175.971 176.117 -0.125 0.000 1.246 22 I CA -0.724 60.490 61.300 -0.143 0.000 1.010 22 I CB 2.518 40.269 38.000 -0.415 0.000 1.259 22 I HN 1.120 nan 8.210 nan 0.000 0.434 23 T N 3.273 117.736 114.554 -0.153 0.000 2.899 23 T HA 0.829 5.178 4.350 -0.001 0.000 0.295 23 T C -0.329 174.192 174.700 -0.298 0.000 1.033 23 T CA -0.230 61.737 62.100 -0.221 0.000 1.084 23 T CB 1.528 70.293 68.868 -0.173 0.000 0.979 23 T HN 0.915 nan 8.240 nan 0.000 0.532 24 A N 1.427 123.911 122.820 -0.558 0.000 2.589 24 A HA 0.652 4.972 4.320 -0.001 0.000 0.296 24 A C -1.003 176.228 177.584 -0.589 0.000 1.062 24 A CA -1.021 50.774 52.037 -0.403 0.000 0.686 24 A CB 0.795 19.846 19.000 0.084 0.000 1.282 24 A HN 0.940 nan 8.150 nan 0.000 0.404 25 Y N 0.131 120.547 120.300 0.193 0.000 2.666 25 Y HA 0.295 4.844 4.550 -0.001 0.000 0.260 25 Y C 0.035 176.123 175.900 0.314 0.000 1.089 25 Y CA -0.004 58.218 58.100 0.204 0.000 1.246 25 Y CB 0.942 39.443 38.460 0.068 0.000 1.353 25 Y HN 0.846 nan 8.280 nan 0.000 0.558 26 D N -3.241 117.357 120.400 0.331 0.000 2.615 26 D HA 0.075 4.714 4.640 -0.001 0.000 0.267 26 D C 0.289 176.699 176.300 0.183 0.000 1.236 26 D CA -0.919 53.248 54.000 0.278 0.000 0.839 26 D CB 0.375 41.373 40.800 0.332 0.000 1.380 26 D HN -0.087 nan 8.370 nan 0.000 0.433 27 Y N 1.025 121.349 120.300 0.040 0.000 2.181 27 Y HA -0.127 4.422 4.550 -0.001 0.000 0.288 27 Y C 1.920 177.784 175.900 -0.059 0.000 1.146 27 Y CA 2.227 60.318 58.100 -0.014 0.000 1.164 27 Y CB -0.169 38.273 38.460 -0.029 0.000 0.982 27 Y HN 0.380 nan 8.280 nan 0.000 0.515 28 S N 0.103 115.785 115.700 -0.030 0.000 2.355 28 S HA -0.129 4.340 4.470 -0.001 0.000 0.222 28 S C 1.728 176.036 174.600 -0.487 0.000 1.031 28 S CA 1.480 59.525 58.200 -0.258 0.000 0.993 28 S CB -0.682 62.409 63.200 -0.182 0.000 0.859 28 S HN 0.492 nan 8.310 nan 0.000 0.453 29 F N 1.843 121.582 119.950 -0.350 0.000 2.186 29 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 29 F C 2.555 177.752 175.800 -1.005 0.000 1.090 29 F CA 0.746 58.318 58.000 -0.714 0.000 1.307 29 F CB -0.519 38.151 39.000 -0.550 0.000 1.019 29 F HN 0.171 nan 8.300 nan 0.000 0.489 30 A N 0.025 122.631 122.820 -0.358 0.000 1.902 30 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 30 A C 2.186 179.611 177.584 -0.265 0.000 1.181 30 A CA 2.011 53.918 52.037 -0.218 0.000 0.623 30 A CB -0.739 18.209 19.000 -0.087 0.000 0.818 30 A HN 0.354 nan 8.150 nan 0.000 0.443 31 K N -0.437 119.704 120.400 -0.431 0.000 2.026 31 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 31 K C 1.996 178.438 176.600 -0.264 0.000 1.048 31 K CA 1.391 57.442 56.287 -0.393 0.000 0.929 31 K CB -0.338 31.782 32.500 -0.633 0.000 0.713 31 K HN 0.439 nan 8.250 nan 0.000 0.439 32 L N 0.486 121.504 121.223 -0.342 0.000 2.013 32 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 32 L C 2.052 178.915 176.870 -0.012 0.000 1.073 32 L CA 1.528 56.228 54.840 -0.234 0.000 0.753 32 L CB -0.327 41.515 42.059 -0.362 0.000 0.890 32 L HN 0.162 nan 8.230 nan 0.000 0.432 33 F N 0.238 120.186 119.950 -0.003 0.000 2.102 33 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 33 F C 2.715 178.515 175.800 -0.001 0.000 1.105 33 F CA 0.873 58.891 58.000 0.030 0.000 1.239 33 F CB -1.720 37.318 39.000 0.063 0.000 0.991 33 F HN 0.173 nan 8.300 nan 0.000 0.474 34 A N 0.049 122.957 122.820 0.147 0.000 1.933 34 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 34 A C 1.960 179.563 177.584 0.033 0.000 1.175 34 A CA 2.012 54.087 52.037 0.065 0.000 0.628 34 A CB -0.907 18.100 19.000 0.012 0.000 0.814 34 A HN 0.282 nan 8.150 nan 0.000 0.444 35 D N -0.170 120.234 120.400 0.007 0.000 2.218 35 D HA -0.088 4.551 4.640 -0.001 0.000 0.204 35 D C 1.512 177.821 176.300 0.014 0.000 0.976 35 D CA 1.004 55.000 54.000 -0.007 0.000 0.853 35 D CB -0.109 40.669 40.800 -0.038 0.000 0.939 35 D HN 0.431 nan 8.370 nan 0.000 0.481 36 E N -0.643 119.584 120.200 0.045 0.000 2.479 36 E HA 0.169 4.519 4.350 -0.001 0.000 0.193 36 E C 1.310 177.932 176.600 0.036 0.000 1.049 36 E CA 0.430 56.856 56.400 0.043 0.000 0.870 36 E CB 0.525 30.266 29.700 0.069 0.000 0.944 36 E HN 0.274 nan 8.360 nan 0.000 0.492 37 G N 1.724 110.549 108.800 0.042 0.000 2.132 37 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.234 37 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.234 37 G C -0.123 174.800 174.900 0.038 0.000 0.989 37 G CA 0.262 45.382 45.100 0.033 0.000 0.676 37 G HN 0.221 nan 8.290 nan 0.000 0.522 38 L N 0.911 122.171 121.223 0.061 0.000 2.270 38 L HA 0.648 4.987 4.340 -0.001 0.000 0.286 38 L C 0.327 177.244 176.870 0.078 0.000 1.059 38 L CA -0.739 54.130 54.840 0.049 0.000 0.839 38 L CB 0.369 42.443 42.059 0.026 0.000 1.221 38 L HN 0.086 nan 8.230 nan 0.000 0.431 39 N N 3.587 122.321 118.700 0.056 0.000 2.200 39 N HA 0.176 4.915 4.740 -0.001 0.000 0.224 39 N C -0.976 174.554 175.510 0.032 0.000 1.179 39 N CA 0.121 53.199 53.050 0.047 0.000 0.877 39 N CB 1.270 39.773 38.487 0.026 0.000 1.072 39 N HN 0.320 nan 8.380 nan 0.000 0.519 40 V N 1.895 121.836 119.914 0.045 0.000 2.407 40 V HA 0.493 4.613 4.120 -0.001 0.000 0.291 40 V C -0.182 175.945 176.094 0.054 0.000 1.018 40 V CA -0.368 61.957 62.300 0.042 0.000 0.842 40 V CB 1.788 33.646 31.823 0.058 0.000 0.996 40 V HN 0.009 nan 8.190 nan 0.000 0.426 41 M N 5.399 125.029 119.600 0.050 0.000 2.465 41 M HA 0.609 5.089 4.480 -0.001 0.000 0.316 41 M C -1.349 174.970 176.300 0.032 0.000 1.121 41 M CA -0.795 54.533 55.300 0.046 0.000 0.934 41 M CB 2.609 35.258 32.600 0.083 0.000 1.692 41 M HN 0.492 nan 8.290 nan 0.000 0.444 42 L N 3.514 124.742 121.223 0.008 0.000 2.305 42 L HA 0.534 4.874 4.340 -0.001 0.000 0.284 42 L C -1.088 175.787 176.870 0.007 0.000 1.013 42 L CA -0.416 54.439 54.840 0.024 0.000 0.819 42 L CB 1.614 43.693 42.059 0.034 0.000 1.227 42 L HN 0.510 nan 8.230 nan 0.000 0.417 43 V N 6.154 126.114 119.914 0.077 0.000 2.258 43 V HA 0.560 4.680 4.120 -0.001 0.000 0.258 43 V C 0.928 177.163 176.094 0.236 0.000 1.121 43 V CA -0.026 62.375 62.300 0.167 0.000 0.942 43 V CB -0.018 31.922 31.823 0.195 0.000 1.170 43 V HN 0.908 nan 8.190 nan 0.000 0.487 44 G N 2.460 111.449 108.800 0.316 0.000 2.461 44 G HA2 0.426 4.386 3.960 -0.001 0.000 0.329 44 G HA3 0.426 4.386 3.960 -0.001 0.000 0.329 44 G C 0.557 175.606 174.900 0.248 0.000 1.170 44 G CA -0.274 44.985 45.100 0.265 0.000 0.935 44 G HN 0.669 nan 8.290 nan 0.000 0.492 45 D N -0.937 119.578 120.400 0.191 0.000 2.378 45 D HA -0.142 4.497 4.640 -0.001 0.000 0.227 45 D C 2.136 178.491 176.300 0.092 0.000 1.012 45 D CA 0.944 55.029 54.000 0.142 0.000 0.905 45 D CB -0.258 40.641 40.800 0.166 0.000 0.895 45 D HN 0.309 nan 8.370 nan 0.000 0.532 46 S N 0.849 116.615 115.700 0.111 0.000 2.440 46 S HA -0.260 4.210 4.470 -0.001 0.000 0.240 46 S C 2.053 176.573 174.600 -0.133 0.000 1.014 46 S CA 1.081 59.309 58.200 0.046 0.000 0.980 46 S CB -1.018 62.258 63.200 0.127 0.000 0.775 46 S HN 0.477 nan 8.310 nan 0.000 0.499 47 L N 1.508 122.557 121.223 -0.289 0.000 2.187 47 L HA 0.193 4.533 4.340 -0.001 0.000 0.213 47 L C 2.277 178.971 176.870 -0.293 0.000 1.100 47 L CA 1.733 56.207 54.840 -0.610 0.000 0.765 47 L CB -1.672 39.918 42.059 -0.782 0.000 0.904 47 L HN 0.232 nan 8.230 nan 0.000 0.437 48 G N -0.193 108.553 108.800 -0.089 0.000 2.475 48 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 48 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 48 G C 1.371 176.283 174.900 0.020 0.000 1.125 48 G CA 1.519 46.652 45.100 0.055 0.000 0.755 48 G HN 0.527 nan 8.290 nan 0.000 0.565 49 M N 0.121 119.682 119.600 -0.065 0.000 2.553 49 M HA 0.059 4.539 4.480 -0.001 0.000 0.255 49 M C 2.967 179.158 176.300 -0.181 0.000 1.181 49 M CA 1.565 56.814 55.300 -0.085 0.000 1.210 49 M CB -0.451 32.112 32.600 -0.062 0.000 1.280 49 M HN 0.240 nan 8.290 nan 0.000 0.495 50 T N -1.257 113.130 114.554 -0.278 0.000 2.904 50 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 50 T C 1.671 176.102 174.700 -0.447 0.000 1.059 50 T CA 1.081 62.928 62.100 -0.422 0.000 1.137 50 T CB -0.619 67.875 68.868 -0.623 0.000 0.879 50 T HN 0.130 nan 8.240 nan 0.000 0.467 51 V N 1.372 121.032 119.914 -0.424 0.000 2.436 51 V HA 0.030 4.150 4.120 -0.001 0.000 0.240 51 V C 2.776 178.769 176.094 -0.167 0.000 1.040 51 V CA 1.129 63.256 62.300 -0.288 0.000 1.052 51 V CB -0.518 31.085 31.823 -0.367 0.000 0.707 51 V HN 0.405 nan 8.190 nan 0.000 0.469 52 Q N 0.197 119.889 119.800 -0.179 0.000 2.212 52 Q HA 0.194 4.533 4.340 -0.001 0.000 0.199 52 Q C 1.636 177.440 176.000 -0.326 0.000 0.950 52 Q CA 0.904 56.587 55.803 -0.200 0.000 0.863 52 Q CB 0.247 28.898 28.738 -0.145 0.000 0.944 52 Q HN 0.744 nan 8.270 nan 0.000 0.465 53 G N 0.960 109.599 108.800 -0.268 0.000 2.132 53 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.234 53 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.234 53 G C -0.183 174.583 174.900 -0.223 0.000 0.989 53 G CA -0.247 44.720 45.100 -0.221 0.000 0.676 53 G HN 0.301 nan 8.290 nan 0.000 0.522 54 H N 0.548 119.598 119.070 -0.033 0.000 2.603 54 H HA 0.284 4.840 4.556 -0.001 0.000 0.370 54 H C 1.276 176.596 175.328 -0.013 0.000 1.225 54 H CA 0.520 56.557 56.048 -0.019 0.000 1.410 54 H CB 1.006 30.759 29.762 -0.014 0.000 1.495 54 H HN 0.390 nan 8.280 nan 0.000 0.602 55 D N -0.877 119.611 120.400 0.146 0.000 2.340 55 D HA -0.013 4.626 4.640 -0.001 0.000 0.220 55 D C 0.305 176.679 176.300 0.123 0.000 1.039 55 D CA -0.150 53.908 54.000 0.097 0.000 0.866 55 D CB 0.199 41.046 40.800 0.078 0.000 0.913 55 D HN 0.343 nan 8.370 nan 0.000 0.523 56 S N -1.734 114.035 115.700 0.116 0.000 2.656 56 S HA 0.417 4.887 4.470 -0.001 0.000 0.273 56 S C 0.638 175.284 174.600 0.077 0.000 1.168 56 S CA -0.112 58.158 58.200 0.116 0.000 0.817 56 S CB 1.039 64.265 63.200 0.043 0.000 1.146 56 S HN 0.031 nan 8.310 nan 0.000 0.475 57 T N -0.531 114.067 114.554 0.073 0.000 3.129 57 T HA 0.187 4.536 4.350 -0.001 0.000 0.251 57 T C 1.514 176.225 174.700 0.019 0.000 1.117 57 T CA 0.270 62.409 62.100 0.065 0.000 1.034 57 T CB -0.522 68.409 68.868 0.105 0.000 0.968 57 T HN 0.361 nan 8.240 nan 0.000 0.526 58 L N 1.766 122.935 121.223 -0.091 0.000 2.083 58 L HA 0.123 4.462 4.340 -0.001 0.000 0.209 58 L C -0.533 176.315 176.870 -0.037 0.000 1.083 58 L CA 1.457 56.183 54.840 -0.189 0.000 0.752 58 L CB -1.369 40.370 42.059 -0.532 0.000 0.899 58 L HN 0.243 nan 8.230 nan 0.000 0.433 59 P HA -0.044 nan 4.420 nan 0.000 0.230 59 P C 0.230 177.521 177.300 -0.015 0.000 1.158 59 P CA 0.410 63.415 63.100 -0.158 0.000 0.769 59 P CB 0.039 31.381 31.700 -0.598 0.000 0.807 60 V N 1.097 121.045 119.914 0.056 0.000 2.585 60 V HA 0.064 4.183 4.120 -0.001 0.000 0.296 60 V C 1.112 177.283 176.094 0.128 0.000 1.035 60 V CA 0.421 62.789 62.300 0.113 0.000 1.084 60 V CB 0.151 32.050 31.823 0.127 0.000 0.953 60 V HN 0.214 nan 8.190 nan 0.000 0.483 61 T N 1.791 116.419 114.554 0.122 0.000 2.936 61 T HA 0.452 4.802 4.350 -0.001 0.000 0.282 61 T C 1.024 175.801 174.700 0.128 0.000 1.003 61 T CA -0.631 61.535 62.100 0.110 0.000 1.005 61 T CB 1.653 70.571 68.868 0.084 0.000 1.097 61 T HN 0.123 nan 8.240 nan 0.000 0.532 62 V N 1.386 121.367 119.914 0.112 0.000 2.407 62 V HA -0.101 4.018 4.120 -0.001 0.000 0.248 62 V C 3.106 179.276 176.094 0.127 0.000 1.055 62 V CA 2.293 64.665 62.300 0.121 0.000 1.049 62 V CB -1.593 30.289 31.823 0.099 0.000 0.662 62 V HN 1.071 nan 8.190 nan 0.000 0.455 63 A N -0.023 122.862 122.820 0.108 0.000 1.940 63 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 63 A C 1.991 179.667 177.584 0.152 0.000 1.176 63 A CA 2.039 54.141 52.037 0.108 0.000 0.631 63 A CB -0.582 18.460 19.000 0.070 0.000 0.814 63 A HN 0.552 nan 8.150 nan 0.000 0.446 64 D N 0.173 120.673 120.400 0.166 0.000 2.097 64 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 64 D C 1.916 178.440 176.300 0.373 0.000 0.989 64 D CA 1.055 55.209 54.000 0.256 0.000 0.827 64 D CB -0.323 40.621 40.800 0.241 0.000 0.966 64 D HN 0.344 nan 8.370 nan 0.000 0.456 65 I N 1.318 122.056 120.570 0.279 0.000 2.226 65 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 65 I C 2.470 178.743 176.117 0.260 0.000 1.100 65 I CA 0.744 62.209 61.300 0.275 0.000 1.374 65 I CB -1.184 36.940 38.000 0.206 0.000 1.057 65 I HN -0.111 nan 8.210 nan 0.000 0.413 66 A N 0.017 122.964 122.820 0.212 0.000 1.930 66 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 66 A C 2.353 180.043 177.584 0.177 0.000 1.175 66 A CA 1.315 53.455 52.037 0.170 0.000 0.627 66 A CB -1.074 18.010 19.000 0.139 0.000 0.815 66 A HN 0.460 nan 8.150 nan 0.000 0.443 67 Y N 0.368 120.704 120.300 0.060 0.000 2.097 67 Y HA -0.284 4.265 4.550 -0.001 0.000 0.282 67 Y C 2.522 178.395 175.900 -0.045 0.000 1.152 67 Y CA 2.381 60.463 58.100 -0.031 0.000 1.136 67 Y CB -0.431 37.959 38.460 -0.118 0.000 0.975 67 Y HN 0.498 nan 8.280 nan 0.000 0.498 68 H N -1.500 117.650 119.070 0.133 0.000 2.436 68 H HA -0.057 4.498 4.556 -0.001 0.000 0.294 68 H C 2.128 177.499 175.328 0.072 0.000 1.048 68 H CA 1.589 57.686 56.048 0.082 0.000 1.353 68 H CB -0.347 29.573 29.762 0.264 0.000 1.414 68 H HN 0.365 nan 8.280 nan 0.000 0.536 69 T N 0.993 115.662 114.554 0.192 0.000 2.708 69 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 69 T C 2.355 177.095 174.700 0.067 0.000 1.037 69 T CA 1.271 63.448 62.100 0.129 0.000 1.146 69 T CB -0.351 68.593 68.868 0.126 0.000 0.865 69 T HN 0.439 nan 8.240 nan 0.000 0.435 70 A N 1.400 124.236 122.820 0.026 0.000 1.908 70 A HA 0.063 4.383 4.320 -0.001 0.000 0.218 70 A C 2.614 180.190 177.584 -0.013 0.000 1.181 70 A CA 2.020 54.055 52.037 -0.002 0.000 0.627 70 A CB -1.095 17.889 19.000 -0.027 0.000 0.818 70 A HN 0.522 nan 8.150 nan 0.000 0.445 71 A N -0.747 122.034 122.820 -0.064 0.000 1.873 71 A HA 0.031 4.350 4.320 -0.001 0.000 0.215 71 A C 2.232 179.868 177.584 0.087 0.000 1.186 71 A CA 1.696 53.723 52.037 -0.016 0.000 0.616 71 A CB -0.925 18.017 19.000 -0.097 0.000 0.823 71 A HN 0.389 nan 8.150 nan 0.000 0.442 72 V N 0.183 120.147 119.914 0.083 0.000 2.343 72 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 72 V C 2.698 178.827 176.094 0.059 0.000 1.051 72 V CA 2.353 64.700 62.300 0.078 0.000 1.036 72 V CB -0.799 31.077 31.823 0.087 0.000 0.654 72 V HN 0.633 nan 8.190 nan 0.000 0.451 73 R N 0.720 121.256 120.500 0.060 0.000 2.096 73 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 73 R C 2.305 178.644 176.300 0.065 0.000 1.127 73 R CA 1.585 57.716 56.100 0.052 0.000 0.968 73 R CB -0.538 29.789 30.300 0.045 0.000 0.861 73 R HN 0.450 nan 8.270 nan 0.000 0.440 74 R N -1.154 119.406 120.500 0.100 0.000 2.120 74 R HA -0.015 4.325 4.340 -0.001 0.000 0.234 74 R C 2.163 178.612 176.300 0.248 0.000 1.123 74 R CA 1.349 57.550 56.100 0.167 0.000 0.975 74 R CB -0.448 29.957 30.300 0.174 0.000 0.866 74 R HN 0.434 nan 8.270 nan 0.000 0.446 75 G N 0.106 108.989 108.800 0.138 0.000 2.494 75 G HA2 0.028 3.988 3.960 -0.001 0.000 0.216 75 G HA3 0.028 3.988 3.960 -0.001 0.000 0.216 75 G C 0.426 175.231 174.900 -0.158 0.000 1.140 75 G CA 0.506 45.450 45.100 -0.259 0.000 0.801 75 G HN 0.341 nan 8.290 nan 0.000 0.536 76 A N 0.228 123.022 122.820 -0.043 0.000 3.216 76 A HA 0.660 4.979 4.320 -0.001 0.000 0.321 76 A C -1.782 175.807 177.584 0.009 0.000 1.042 76 A CA -0.818 51.208 52.037 -0.019 0.000 0.838 76 A CB 1.148 20.148 19.000 0.001 0.000 1.136 76 A HN 0.011 nan 8.150 nan 0.000 0.483 77 P HA -0.079 nan 4.420 nan 0.000 0.225 77 P C 0.695 178.002 177.300 0.011 0.000 1.148 77 P CA 1.180 64.292 63.100 0.019 0.000 0.779 77 P CB 0.284 31.997 31.700 0.021 0.000 0.780 78 N N -1.480 117.224 118.700 0.006 0.000 2.205 78 N HA 0.036 4.776 4.740 -0.001 0.000 0.201 78 N C 0.384 175.893 175.510 -0.001 0.000 1.128 78 N CA -0.045 53.005 53.050 -0.000 0.000 0.867 78 N CB -0.328 38.157 38.487 -0.003 0.000 0.996 78 N HN 0.261 nan 8.380 nan 0.000 0.503 79 C N 0.302 119.607 119.300 0.008 0.000 2.595 79 C HA 0.522 4.982 4.460 -0.001 0.000 0.384 79 C C 0.826 175.817 174.990 0.001 0.000 1.289 79 C CA -1.444 57.581 59.018 0.012 0.000 2.372 79 C CB -0.339 27.422 27.740 0.034 0.000 2.593 79 C HN 0.228 nan 8.230 nan 0.000 0.639 80 L N 3.000 124.218 121.223 -0.009 0.000 2.278 80 L HA 0.538 4.877 4.340 -0.001 0.000 0.287 80 L C -0.386 176.489 176.870 0.007 0.000 1.072 80 L CA -0.079 54.751 54.840 -0.017 0.000 0.819 80 L CB 0.166 42.196 42.059 -0.048 0.000 1.176 80 L HN 0.862 nan 8.230 nan 0.000 0.435 81 L N 5.929 127.161 121.223 0.015 0.000 2.294 81 L HA 0.464 4.803 4.340 -0.001 0.000 0.283 81 L C -1.285 175.606 176.870 0.034 0.000 1.015 81 L CA -0.746 54.113 54.840 0.032 0.000 0.831 81 L CB 1.209 43.292 42.059 0.039 0.000 1.217 81 L HN 0.547 nan 8.230 nan 0.000 0.420 82 L N 4.856 126.103 121.223 0.039 0.000 2.289 82 L HA 0.653 4.993 4.340 -0.001 0.000 0.285 82 L C 0.139 177.047 176.870 0.063 0.000 1.049 82 L CA 0.131 54.997 54.840 0.043 0.000 0.804 82 L CB 1.594 43.677 42.059 0.040 0.000 1.195 82 L HN 0.636 nan 8.230 nan 0.000 0.428 83 A N 2.355 125.217 122.820 0.070 0.000 2.343 83 A HA 0.601 4.920 4.320 -0.001 0.000 0.316 83 A C -0.776 176.867 177.584 0.098 0.000 1.104 83 A CA -0.765 51.331 52.037 0.098 0.000 0.768 83 A CB 0.498 19.560 19.000 0.103 0.000 1.213 83 A HN 0.616 nan 8.150 nan 0.000 0.456 84 D N 1.484 121.961 120.400 0.127 0.000 2.414 84 D HA 0.234 4.873 4.640 -0.001 0.000 0.242 84 D C -0.007 176.372 176.300 0.132 0.000 1.129 84 D CA 0.620 54.698 54.000 0.131 0.000 0.885 84 D CB 0.756 41.660 40.800 0.175 0.000 1.198 84 D HN 0.432 nan 8.370 nan 0.000 0.437 85 L N 4.795 126.082 121.223 0.107 0.000 2.313 85 L HA 0.261 4.601 4.340 -0.001 0.000 0.282 85 L C -1.719 175.342 176.870 0.318 0.000 1.092 85 L CA -1.486 53.467 54.840 0.189 0.000 0.831 85 L CB 0.940 43.100 42.059 0.167 0.000 1.159 85 L HN 0.166 nan 8.230 nan 0.000 0.442 86 P HA 0.035 nan 4.420 nan 0.000 0.302 86 P C -0.394 177.078 177.300 0.286 0.000 1.307 86 P CA -0.670 62.597 63.100 0.279 0.000 0.754 86 P CB 0.508 32.336 31.700 0.213 0.000 1.298 87 F N 0.944 120.947 119.950 0.087 0.000 2.604 87 F HA 0.044 4.570 4.527 -0.001 0.000 0.393 87 F C 1.325 177.081 175.800 -0.073 0.000 1.043 87 F CA 0.275 58.271 58.000 -0.006 0.000 1.227 87 F CB -0.478 38.512 39.000 -0.016 0.000 1.016 87 F HN 0.316 nan 8.300 nan 0.000 0.556 88 M N 4.327 123.454 119.600 -0.788 0.000 2.612 88 M HA -0.288 4.192 4.480 -0.001 0.000 0.194 88 M C 0.543 176.592 176.300 -0.418 0.000 0.530 88 M CA 1.244 56.080 55.300 -0.774 0.000 0.548 88 M CB -1.458 30.521 32.600 -1.036 0.000 2.013 88 M HN 0.762 nan 8.290 nan 0.000 0.711 89 A N -0.788 121.881 122.820 -0.253 0.000 2.308 89 A HA 0.372 4.691 4.320 -0.001 0.000 0.217 89 A C 0.532 178.177 177.584 0.101 0.000 1.216 89 A CA 0.740 52.768 52.037 -0.015 0.000 0.864 89 A CB -0.283 18.792 19.000 0.126 0.000 0.902 89 A HN 1.061 nan 8.150 nan 0.000 0.499 90 Y N -4.991 115.303 120.300 -0.011 0.000 2.720 90 Y HA 0.672 5.222 4.550 -0.001 0.000 0.264 90 Y C 1.024 176.961 175.900 0.062 0.000 0.989 90 Y CA -0.410 57.686 58.100 -0.007 0.000 1.100 90 Y CB -0.553 37.898 38.460 -0.015 0.000 1.196 90 Y HN 0.030 nan 8.280 nan 0.000 0.631 91 A N 0.699 123.466 122.820 -0.088 0.000 2.014 91 A HA 0.139 4.459 4.320 -0.001 0.000 0.218 91 A C 1.249 178.856 177.584 0.039 0.000 1.163 91 A CA 1.566 53.571 52.037 -0.053 0.000 0.652 91 A CB -0.452 18.446 19.000 -0.169 0.000 0.808 91 A HN 0.543 nan 8.150 nan 0.000 0.449 92 T N -6.114 108.433 114.554 -0.012 0.000 2.906 92 T HA 0.547 4.896 4.350 -0.001 0.000 0.295 92 T C -2.449 172.158 174.700 -0.155 0.000 1.075 92 T CA -1.697 60.378 62.100 -0.042 0.000 1.005 92 T CB 1.888 70.711 68.868 -0.075 0.000 1.136 92 T HN -0.137 nan 8.240 nan 0.000 0.498 93 P HA -0.144 nan 4.420 nan 0.000 0.215 93 P C 1.426 177.998 177.300 -1.213 0.000 1.157 93 P CA 1.274 64.005 63.100 -0.615 0.000 0.874 93 P CB 0.139 31.611 31.700 -0.380 0.000 0.790 94 E N -0.207 119.572 120.200 -0.702 0.000 2.085 94 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 94 E C 2.029 178.468 176.600 -0.268 0.000 0.994 94 E CA 1.290 57.425 56.400 -0.443 0.000 0.801 94 E CB -0.287 29.347 29.700 -0.110 0.000 0.743 94 E HN 0.302 nan 8.360 nan 0.000 0.453 95 Q N -0.221 119.461 119.800 -0.197 0.000 2.119 95 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 95 Q C 2.239 178.206 176.000 -0.055 0.000 0.972 95 Q CA 1.117 56.869 55.803 -0.086 0.000 0.847 95 Q CB -0.118 28.580 28.738 -0.067 0.000 0.903 95 Q HN 0.353 nan 8.270 nan 0.000 0.433 96 A N 0.881 123.629 122.820 -0.120 0.000 1.908 96 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 96 A C 1.729 179.363 177.584 0.084 0.000 1.181 96 A CA 1.342 53.372 52.037 -0.012 0.000 0.627 96 A CB -0.736 18.234 19.000 -0.051 0.000 0.818 96 A HN 0.278 nan 8.150 nan 0.000 0.445 97 F N 0.075 120.052 119.950 0.045 0.000 2.095 97 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 97 F C 2.356 178.175 175.800 0.033 0.000 1.104 97 F CA 1.525 59.544 58.000 0.030 0.000 1.232 97 F CB -1.283 37.732 39.000 0.024 0.000 0.987 97 F HN 0.378 nan 8.300 nan 0.000 0.475 98 E N 0.544 120.869 120.200 0.208 0.000 2.047 98 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 98 E C 1.935 178.599 176.600 0.106 0.000 0.987 98 E CA 1.569 58.048 56.400 0.132 0.000 0.799 98 E CB -0.331 29.423 29.700 0.090 0.000 0.752 98 E HN 0.168 nan 8.360 nan 0.000 0.449 99 N N 0.205 118.964 118.700 0.099 0.000 2.216 99 N HA -0.062 4.677 4.740 -0.001 0.000 0.183 99 N C 1.594 177.166 175.510 0.103 0.000 1.017 99 N CA 1.283 54.390 53.050 0.096 0.000 0.861 99 N CB -0.475 38.072 38.487 0.099 0.000 0.986 99 N HN 0.291 nan 8.380 nan 0.000 0.428 100 A N 1.299 124.187 122.820 0.112 0.000 1.877 100 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 100 A C 2.394 180.031 177.584 0.087 0.000 1.186 100 A CA 1.992 54.088 52.037 0.098 0.000 0.620 100 A CB -0.903 18.163 19.000 0.109 0.000 0.822 100 A HN 0.300 nan 8.150 nan 0.000 0.443 101 A N -0.977 121.901 122.820 0.096 0.000 1.908 101 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 101 A C 2.307 179.931 177.584 0.067 0.000 1.181 101 A CA 2.443 54.524 52.037 0.073 0.000 0.627 101 A CB -1.389 17.656 19.000 0.074 0.000 0.818 101 A HN 0.451 nan 8.150 nan 0.000 0.445 102 T N -0.100 114.499 114.554 0.074 0.000 2.684 102 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 102 T C 1.994 176.740 174.700 0.076 0.000 1.036 102 T CA 2.277 64.420 62.100 0.073 0.000 1.148 102 T CB -0.773 68.141 68.868 0.077 0.000 0.863 102 T HN 0.719 nan 8.240 nan 0.000 0.436 103 V N -0.549 119.415 119.914 0.083 0.000 2.548 103 V HA 0.018 4.137 4.120 -0.001 0.000 0.249 103 V C 2.221 178.357 176.094 0.070 0.000 1.055 103 V CA 1.246 63.598 62.300 0.087 0.000 1.065 103 V CB -0.877 31.006 31.823 0.099 0.000 0.681 103 V HN 0.388 nan 8.190 nan 0.000 0.462 104 M N -0.074 119.561 119.600 0.060 0.000 2.156 104 M HA -0.036 4.444 4.480 -0.001 0.000 0.264 104 M C 2.612 178.937 176.300 0.041 0.000 1.067 104 M CA 1.817 57.144 55.300 0.046 0.000 1.131 104 M CB -0.386 32.236 32.600 0.038 0.000 1.368 104 M HN 0.259 nan 8.290 nan 0.000 0.416 105 R N 0.200 120.726 120.500 0.043 0.000 2.127 105 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 105 R C 2.071 178.396 176.300 0.041 0.000 1.134 105 R CA 1.455 57.578 56.100 0.038 0.000 0.975 105 R CB -0.459 29.864 30.300 0.039 0.000 0.865 105 R HN 0.346 nan 8.270 nan 0.000 0.447 106 A N -0.316 122.534 122.820 0.051 0.000 2.209 106 A HA 0.127 4.447 4.320 -0.001 0.000 0.212 106 A C 1.450 179.063 177.584 0.048 0.000 1.158 106 A CA 1.234 53.303 52.037 0.054 0.000 0.742 106 A CB 0.096 19.139 19.000 0.071 0.000 0.790 106 A HN 0.499 nan 8.150 nan 0.000 0.472 107 G N -2.801 106.026 108.800 0.045 0.000 2.318 107 G HA2 0.248 4.207 3.960 -0.001 0.000 0.172 107 G HA3 0.248 4.207 3.960 -0.001 0.000 0.172 107 G C 0.371 175.296 174.900 0.041 0.000 1.002 107 G CA -0.000 45.123 45.100 0.040 0.000 0.697 107 G HN 1.314 nan 8.290 nan 0.000 0.483 108 A N 0.122 122.971 122.820 0.048 0.000 2.386 108 A HA 0.654 4.974 4.320 -0.001 0.000 0.248 108 A C 0.901 178.503 177.584 0.030 0.000 1.082 108 A CA 0.897 52.961 52.037 0.045 0.000 0.789 108 A CB 0.199 19.233 19.000 0.055 0.000 1.025 108 A HN 0.407 nan 8.150 nan 0.000 0.490 109 N N -0.395 118.318 118.700 0.021 0.000 2.282 109 N HA 0.280 5.020 4.740 -0.001 0.000 0.185 109 N C -0.050 175.464 175.510 0.006 0.000 1.099 109 N CA 0.358 53.413 53.050 0.008 0.000 0.878 109 N CB 0.393 38.878 38.487 -0.003 0.000 0.993 109 N HN 0.759 nan 8.380 nan 0.000 0.481 110 M N 0.639 120.247 119.600 0.014 0.000 2.562 110 M HA 0.316 4.796 4.480 -0.001 0.000 0.281 110 M C -2.022 174.289 176.300 0.019 0.000 1.195 110 M CA -0.878 54.428 55.300 0.010 0.000 0.888 110 M CB 1.701 34.302 32.600 0.002 0.000 1.731 110 M HN -0.161 nan 8.290 nan 0.000 0.493 111 V N 0.683 120.603 119.914 0.010 0.000 2.769 111 V HA 0.773 4.893 4.120 -0.001 0.000 0.312 111 V C -1.177 174.906 176.094 -0.018 0.000 1.058 111 V CA -0.616 61.688 62.300 0.006 0.000 0.952 111 V CB 1.804 33.629 31.823 0.002 0.000 1.019 111 V HN 0.994 nan 8.190 nan 0.000 0.445 112 K N 4.060 124.452 120.400 -0.013 0.000 2.345 112 K HA 0.806 5.125 4.320 -0.001 0.000 0.255 112 K C -1.011 175.533 176.600 -0.092 0.000 0.934 112 K CA -0.827 55.449 56.287 -0.019 0.000 0.801 112 K CB 1.784 34.312 32.500 0.048 0.000 1.137 112 K HN 0.991 nan 8.250 nan 0.000 0.424 113 I N -0.285 120.173 120.570 -0.186 0.000 2.686 113 I HA 0.475 4.645 4.170 -0.001 0.000 0.295 113 I C -1.028 174.968 176.117 -0.201 0.000 1.114 113 I CA -0.928 60.088 61.300 -0.473 0.000 1.038 113 I CB 2.320 39.737 38.000 -0.971 0.000 1.238 113 I HN 0.545 nan 8.210 nan 0.000 0.420 114 E N 3.521 123.690 120.200 -0.051 0.000 2.197 114 E HA 0.703 5.052 4.350 -0.001 0.000 0.281 114 E C -0.009 176.688 176.600 0.161 0.000 0.995 114 E CA -0.503 55.937 56.400 0.066 0.000 0.808 114 E CB 1.834 31.579 29.700 0.075 0.000 1.093 114 E HN 1.047 nan 8.360 nan 0.000 0.394 115 G N 1.231 110.093 108.800 0.104 0.000 2.351 115 G HA2 0.251 4.210 3.960 -0.001 0.000 0.353 115 G HA3 0.251 4.210 3.960 -0.001 0.000 0.353 115 G C -0.239 174.675 174.900 0.023 0.000 1.358 115 G CA -0.569 44.631 45.100 0.166 0.000 0.995 115 G HN 0.628 nan 8.290 nan 0.000 0.611 116 G N -1.130 107.727 108.800 0.095 0.000 3.022 116 G HA2 0.511 4.470 3.960 -0.001 0.000 0.157 116 G HA3 0.511 4.470 3.960 -0.001 0.000 0.157 116 G C 0.915 175.803 174.900 -0.022 0.000 1.468 116 G CA 0.912 46.048 45.100 0.061 0.000 1.058 116 G HN 0.887 nan 8.290 nan 0.000 0.581 117 E N -0.078 120.166 120.200 0.074 0.000 2.171 117 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 117 E C 2.087 178.741 176.600 0.090 0.000 0.997 117 E CA 1.787 58.226 56.400 0.065 0.000 0.810 117 E CB -0.169 29.587 29.700 0.093 0.000 0.738 117 E HN 0.621 nan 8.360 nan 0.000 0.467 118 W N 0.169 121.492 121.300 0.039 0.000 2.421 118 W HA -0.132 4.528 4.660 -0.001 0.000 0.270 118 W C 0.824 177.370 176.519 0.045 0.000 1.233 118 W CA 0.406 57.773 57.345 0.035 0.000 1.226 118 W CB -0.555 28.923 29.460 0.031 0.000 1.121 118 W HN 0.060 nan 8.180 nan 0.000 0.579 119 L N 0.938 121.826 121.223 -0.559 0.000 2.591 119 L HA -0.062 4.277 4.340 -0.001 0.000 0.228 119 L C 2.482 179.206 176.870 -0.243 0.000 1.133 119 L CA -0.235 54.239 54.840 -0.610 0.000 0.880 119 L CB -0.336 41.279 42.059 -0.740 0.000 1.033 119 L HN -0.230 nan 8.230 nan 0.000 0.450 120 V N 0.496 120.337 119.914 -0.121 0.000 2.282 120 V HA -0.359 3.761 4.120 -0.001 0.000 0.249 120 V C 2.518 178.597 176.094 -0.024 0.000 1.057 120 V CA 2.312 64.579 62.300 -0.053 0.000 1.032 120 V CB -0.294 31.522 31.823 -0.012 0.000 0.645 120 V HN 0.561 nan 8.190 nan 0.000 0.447 121 E N -0.414 119.786 120.200 0.000 0.000 2.058 121 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 121 E C 2.215 178.838 176.600 0.039 0.000 0.997 121 E CA 1.943 58.361 56.400 0.031 0.000 0.801 121 E CB -0.171 29.559 29.700 0.051 0.000 0.746 121 E HN 0.640 nan 8.360 nan 0.000 0.450 122 T N 0.448 115.000 114.554 -0.004 0.000 2.684 122 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 122 T C 1.927 176.646 174.700 0.031 0.000 1.036 122 T CA 1.459 63.559 62.100 -0.000 0.000 1.148 122 T CB -0.248 68.567 68.868 -0.088 0.000 0.863 122 T HN 0.036 nan 8.240 nan 0.000 0.436 123 V N 1.876 121.771 119.914 -0.032 0.000 2.295 123 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 123 V C 2.738 178.840 176.094 0.015 0.000 1.049 123 V CA 1.846 64.131 62.300 -0.025 0.000 1.024 123 V CB -0.764 31.023 31.823 -0.060 0.000 0.648 123 V HN 0.503 nan 8.190 nan 0.000 0.447 124 Q N -0.314 119.498 119.800 0.019 0.000 2.077 124 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 124 Q C 2.165 178.192 176.000 0.045 0.000 0.989 124 Q CA 2.425 58.244 55.803 0.026 0.000 0.853 124 Q CB -0.144 28.612 28.738 0.029 0.000 0.907 124 Q HN 0.625 nan 8.270 nan 0.000 0.418 125 M N -0.124 119.540 119.600 0.106 0.000 2.236 125 M HA -0.068 4.412 4.480 -0.001 0.000 0.266 125 M C 2.302 178.643 176.300 0.068 0.000 1.070 125 M CA 0.695 56.071 55.300 0.127 0.000 1.137 125 M CB -0.067 32.736 32.600 0.338 0.000 1.378 125 M HN 0.163 nan 8.290 nan 0.000 0.426 126 L N 0.232 121.565 121.223 0.183 0.000 2.042 126 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 126 L C 2.853 179.725 176.870 0.003 0.000 1.076 126 L CA 1.936 56.845 54.840 0.115 0.000 0.749 126 L CB -1.000 41.140 42.059 0.135 0.000 0.893 126 L HN 0.483 nan 8.230 nan 0.000 0.432 127 T N -3.688 110.868 114.554 0.003 0.000 2.821 127 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 127 T C 1.598 176.277 174.700 -0.036 0.000 1.046 127 T CA 1.162 63.252 62.100 -0.016 0.000 1.139 127 T CB -0.353 68.508 68.868 -0.011 0.000 0.871 127 T HN 0.354 nan 8.240 nan 0.000 0.454 128 E N 1.233 121.405 120.200 -0.047 0.000 2.118 128 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 128 E C 2.002 178.542 176.600 -0.100 0.000 0.992 128 E CA 0.877 57.237 56.400 -0.067 0.000 0.804 128 E CB -0.110 29.546 29.700 -0.074 0.000 0.741 128 E HN 0.501 nan 8.360 nan 0.000 0.458 129 R N -0.534 119.880 120.500 -0.145 0.000 2.449 129 R HA 0.255 4.594 4.340 -0.001 0.000 0.262 129 R C 0.373 176.611 176.300 -0.104 0.000 1.006 129 R CA 0.492 56.484 56.100 -0.180 0.000 1.104 129 R CB 0.623 30.707 30.300 -0.360 0.000 1.206 129 R HN 0.120 nan 8.270 nan 0.000 0.538 130 A N -0.661 122.119 122.820 -0.067 0.000 3.028 130 A HA -0.143 4.177 4.320 -0.001 0.000 0.248 130 A C 0.103 177.672 177.584 -0.025 0.000 1.316 130 A CA 0.631 52.643 52.037 -0.041 0.000 1.003 130 A CB -1.829 17.148 19.000 -0.038 0.000 1.148 130 A HN 0.111 nan 8.150 nan 0.000 0.828 131 V N 1.440 121.343 119.914 -0.018 0.000 2.313 131 V HA 0.446 4.565 4.120 -0.001 0.000 0.278 131 V C -2.181 173.911 176.094 -0.003 0.000 1.017 131 V CA -1.443 60.857 62.300 0.001 0.000 0.823 131 V CB 1.335 33.173 31.823 0.025 0.000 1.010 131 V HN 0.316 nan 8.190 nan 0.000 0.443 132 P HA 0.226 nan 4.420 nan 0.000 0.271 132 P C -0.732 176.561 177.300 -0.011 0.000 1.216 132 P CA 0.011 63.104 63.100 -0.011 0.000 0.776 132 P CB 0.860 32.551 31.700 -0.014 0.000 0.881 133 V N 3.006 122.910 119.914 -0.017 0.000 2.540 133 V HA 0.286 4.406 4.120 -0.001 0.000 0.302 133 V C -0.163 175.917 176.094 -0.024 0.000 1.035 133 V CA -0.529 61.754 62.300 -0.028 0.000 0.873 133 V CB 2.071 33.869 31.823 -0.042 0.000 0.992 133 V HN 0.691 nan 8.190 nan 0.000 0.428 134 C N 4.802 124.088 119.300 -0.023 0.000 2.273 134 C HA 0.799 5.258 4.460 -0.001 0.000 0.328 134 C C 1.095 176.076 174.990 -0.016 0.000 1.275 134 C CA -0.205 58.806 59.018 -0.011 0.000 1.704 134 C CB -0.427 27.314 27.740 0.002 0.000 2.326 134 C HN 1.094 nan 8.230 nan 0.000 0.517 135 G N 3.322 112.117 108.800 -0.007 0.000 2.651 135 G HA2 0.404 4.363 3.960 -0.001 0.000 0.260 135 G HA3 0.404 4.363 3.960 -0.001 0.000 0.260 135 G C -1.008 173.946 174.900 0.089 0.000 1.216 135 G CA -0.014 45.093 45.100 0.011 0.000 0.913 135 G HN 1.004 nan 8.290 nan 0.000 0.535 136 H N -0.454 118.608 119.070 -0.013 0.000 3.240 136 H HA 0.435 4.991 4.556 -0.001 0.000 0.329 136 H C -1.067 174.290 175.328 0.048 0.000 1.024 136 H CA -0.735 55.326 56.048 0.021 0.000 1.487 136 H CB 0.847 30.629 29.762 0.034 0.000 1.909 136 H HN 0.347 nan 8.280 nan 0.000 0.465 137 L N 4.149 125.562 121.223 0.318 0.000 2.279 137 L HA 0.697 5.037 4.340 -0.001 0.000 0.262 137 L C 0.890 177.881 176.870 0.202 0.000 1.019 137 L CA -0.036 54.923 54.840 0.198 0.000 0.823 137 L CB 1.998 44.126 42.059 0.115 0.000 1.358 137 L HN 0.974 nan 8.230 nan 0.000 0.432 138 G N 0.442 109.314 108.800 0.120 0.000 2.513 138 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.227 138 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.227 138 G C -0.826 174.095 174.900 0.035 0.000 1.176 138 G CA -0.283 44.850 45.100 0.055 0.000 0.967 138 G HN 0.606 nan 8.290 nan 0.000 0.587 139 L N 2.639 123.866 121.223 0.006 0.000 2.485 139 L HA 0.515 4.855 4.340 -0.001 0.000 0.279 139 L C 1.032 178.002 176.870 0.167 0.000 1.124 139 L CA 0.434 55.281 54.840 0.011 0.000 0.888 139 L CB 0.054 42.111 42.059 -0.003 0.000 1.217 139 L HN 0.891 nan 8.230 nan 0.000 0.464 140 T N 2.023 116.733 114.554 0.260 0.000 2.929 140 T HA 0.357 4.707 4.350 -0.001 0.000 0.331 140 T C -1.864 172.960 174.700 0.206 0.000 1.120 140 T CA -1.932 60.202 62.100 0.056 0.000 0.973 140 T CB 1.177 70.064 68.868 0.031 0.000 1.036 140 T HN 0.373 nan 8.240 nan 0.000 0.502 141 P HA -0.092 nan 4.420 nan 0.000 0.223 141 P C 1.455 178.847 177.300 0.153 0.000 1.144 141 P CA 0.883 64.164 63.100 0.302 0.000 0.783 141 P CB 0.086 31.997 31.700 0.350 0.000 0.771 142 Q N -1.111 118.746 119.800 0.096 0.000 2.291 142 Q HA -0.035 4.305 4.340 -0.001 0.000 0.205 142 Q C 1.390 177.331 176.000 -0.098 0.000 0.970 142 Q CA 1.084 56.909 55.803 0.036 0.000 0.876 142 Q CB -0.376 28.465 28.738 0.172 0.000 0.935 142 Q HN 0.208 nan 8.270 nan 0.000 0.455 143 S N 0.034 115.641 115.700 -0.155 0.000 2.671 143 S HA 0.012 4.482 4.470 -0.001 0.000 0.220 143 S C 1.535 175.795 174.600 -0.566 0.000 0.951 143 S CA -0.145 57.780 58.200 -0.459 0.000 0.932 143 S CB 0.344 63.059 63.200 -0.808 0.000 0.777 143 S HN 0.230 nan 8.310 nan 0.000 0.508 144 V N 3.268 123.008 119.914 -0.290 0.000 2.317 144 V HA -0.274 3.846 4.120 -0.001 0.000 0.251 144 V C 1.746 177.674 176.094 -0.277 0.000 1.065 144 V CA 1.964 64.079 62.300 -0.310 0.000 1.049 144 V CB -0.423 31.121 31.823 -0.465 0.000 0.651 144 V HN 0.581 nan 8.190 nan 0.000 0.450 145 N N -0.262 118.275 118.700 -0.273 0.000 2.331 145 N HA -0.035 4.705 4.740 -0.001 0.000 0.180 145 N C 1.729 177.123 175.510 -0.194 0.000 1.019 145 N CA 1.511 54.436 53.050 -0.209 0.000 0.881 145 N CB -0.037 38.330 38.487 -0.199 0.000 0.972 145 N HN 0.432 nan 8.380 nan 0.000 0.435 146 I N 0.594 120.994 120.570 -0.284 0.000 2.233 146 I HA -0.148 4.021 4.170 -0.001 0.000 0.243 146 I C 1.925 177.946 176.117 -0.161 0.000 1.093 146 I CA 1.057 62.188 61.300 -0.281 0.000 1.380 146 I CB -0.946 36.782 38.000 -0.452 0.000 1.067 146 I HN 0.014 nan 8.210 nan 0.000 0.413 147 F N 0.937 120.823 119.950 -0.107 0.000 2.325 147 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 147 F C 1.929 177.663 175.800 -0.110 0.000 1.090 147 F CA 0.579 58.517 58.000 -0.103 0.000 1.392 147 F CB -0.251 38.676 39.000 -0.121 0.000 1.053 147 F HN 0.311 nan 8.300 nan 0.000 0.521 148 G N 0.742 109.562 108.800 0.033 0.000 2.137 148 G HA2 0.058 4.018 3.960 -0.001 0.000 0.237 148 G HA3 0.058 4.018 3.960 -0.001 0.000 0.237 148 G C 0.286 175.156 174.900 -0.050 0.000 1.002 148 G CA -0.108 44.977 45.100 -0.024 0.000 0.702 148 G HN 0.988 nan 8.290 nan 0.000 0.515 149 G N -1.952 106.784 108.800 -0.107 0.000 2.356 149 G HA2 0.508 4.468 3.960 -0.001 0.000 0.288 149 G HA3 0.508 4.468 3.960 -0.001 0.000 0.288 149 G C -1.116 173.609 174.900 -0.291 0.000 1.302 149 G CA -0.380 44.606 45.100 -0.190 0.000 0.887 149 G HN 0.868 nan 8.290 nan 0.000 0.521 150 Y N 1.126 121.463 120.300 0.062 0.000 2.385 150 Y HA 0.686 5.235 4.550 -0.001 0.000 0.341 150 Y C 0.662 176.544 175.900 -0.029 0.000 0.965 150 Y CA -0.400 57.727 58.100 0.045 0.000 1.180 150 Y CB 1.692 40.196 38.460 0.074 0.000 1.139 150 Y HN 0.359 nan 8.280 nan 0.000 0.502 151 K N 1.464 121.853 120.400 -0.017 0.000 2.477 151 K HA 0.585 4.904 4.320 -0.001 0.000 0.255 151 K C -1.210 175.251 176.600 -0.233 0.000 0.952 151 K CA -1.123 55.084 56.287 -0.134 0.000 0.826 151 K CB 2.613 35.009 32.500 -0.173 0.000 1.331 151 K HN 0.242 nan 8.250 nan 0.000 0.437 152 V N 3.281 123.018 119.914 -0.294 0.000 2.585 152 V HA 0.011 4.130 4.120 -0.001 0.000 0.296 152 V C -0.056 175.878 176.094 -0.266 0.000 1.035 152 V CA 0.074 62.158 62.300 -0.360 0.000 1.084 152 V CB 0.722 32.257 31.823 -0.481 0.000 0.953 152 V HN 0.561 nan 8.190 nan 0.000 0.483 153 Q N 2.560 122.220 119.800 -0.233 0.000 2.306 153 Q HA 0.586 4.925 4.340 -0.001 0.000 0.265 153 Q C 0.964 176.897 176.000 -0.112 0.000 1.022 153 Q CA 0.188 55.872 55.803 -0.199 0.000 0.853 153 Q CB 1.758 30.361 28.738 -0.225 0.000 1.327 153 Q HN 1.051 nan 8.270 nan 0.000 0.449 154 G N 1.475 110.227 108.800 -0.080 0.000 2.176 154 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 154 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 154 G C 0.071 174.957 174.900 -0.023 0.000 0.986 154 G CA -0.294 44.785 45.100 -0.037 0.000 0.643 154 G HN 0.425 nan 8.290 nan 0.000 0.522 155 R N 0.549 121.029 120.500 -0.034 0.000 2.543 155 R HA 0.482 4.822 4.340 -0.001 0.000 0.277 155 R C 0.941 177.236 176.300 -0.008 0.000 1.074 155 R CA 0.733 56.824 56.100 -0.015 0.000 1.076 155 R CB 0.585 30.871 30.300 -0.022 0.000 0.993 155 R HN 1.580 nan 8.270 nan 0.000 0.459 156 G N 2.307 111.109 108.800 0.003 0.000 2.721 156 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.686 156 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.686 156 G C -0.124 174.780 174.900 0.008 0.000 1.236 156 G CA -0.508 44.595 45.100 0.005 0.000 0.786 156 G HN 0.639 nan 8.290 nan 0.000 0.616 157 D N 0.198 120.604 120.400 0.010 0.000 2.178 157 D HA -0.063 4.577 4.640 -0.001 0.000 0.201 157 D C 1.954 178.261 176.300 0.012 0.000 0.980 157 D CA 1.470 55.477 54.000 0.012 0.000 0.842 157 D CB 0.020 40.827 40.800 0.012 0.000 0.948 157 D HN 0.737 nan 8.370 nan 0.000 0.472 158 E N 0.514 120.721 120.200 0.011 0.000 2.031 158 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 158 E C 2.012 178.622 176.600 0.016 0.000 0.994 158 E CA 1.104 57.512 56.400 0.014 0.000 0.800 158 E CB 0.016 29.723 29.700 0.013 0.000 0.752 158 E HN 0.173 nan 8.360 nan 0.000 0.447 159 A N 0.615 123.442 122.820 0.012 0.000 1.930 159 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 159 A C 2.354 179.947 177.584 0.014 0.000 1.175 159 A CA 1.598 53.643 52.037 0.013 0.000 0.627 159 A CB -1.068 17.932 19.000 -0.000 0.000 0.815 159 A HN 0.455 nan 8.150 nan 0.000 0.443 160 G N 0.146 108.952 108.800 0.011 0.000 2.459 160 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 160 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 160 G C 1.123 176.034 174.900 0.018 0.000 1.183 160 G CA 1.253 46.362 45.100 0.014 0.000 0.776 160 G HN 0.451 nan 8.290 nan 0.000 0.552 161 D N -0.066 120.345 120.400 0.019 0.000 2.123 161 D HA -0.102 4.538 4.640 -0.001 0.000 0.196 161 D C 2.447 178.762 176.300 0.025 0.000 0.992 161 D CA 1.280 55.292 54.000 0.020 0.000 0.833 161 D CB -0.309 40.502 40.800 0.019 0.000 0.954 161 D HN 0.327 nan 8.370 nan 0.000 0.455 162 Q N 0.486 120.303 119.800 0.029 0.000 2.084 162 Q HA -0.066 4.274 4.340 -0.001 0.000 0.202 162 Q C 2.180 178.206 176.000 0.042 0.000 0.978 162 Q CA 1.085 56.910 55.803 0.038 0.000 0.844 162 Q CB -0.490 28.274 28.738 0.044 0.000 0.898 162 Q HN 0.308 nan 8.270 nan 0.000 0.426 163 L N -0.416 120.830 121.223 0.038 0.000 2.046 163 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 163 L C 2.247 179.138 176.870 0.034 0.000 1.077 163 L CA 0.859 55.724 54.840 0.040 0.000 0.747 163 L CB -0.546 41.533 42.059 0.033 0.000 0.896 163 L HN 0.330 nan 8.230 nan 0.000 0.432 164 L N -0.816 120.423 121.223 0.027 0.000 2.042 164 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 164 L C 2.713 179.597 176.870 0.024 0.000 1.076 164 L CA 2.128 56.982 54.840 0.023 0.000 0.749 164 L CB -0.707 41.364 42.059 0.019 0.000 0.893 164 L HN 0.215 nan 8.230 nan 0.000 0.432 165 S N -0.872 114.845 115.700 0.027 0.000 2.356 165 S HA -0.212 4.258 4.470 -0.001 0.000 0.223 165 S C 1.756 176.374 174.600 0.031 0.000 1.032 165 S CA 1.552 59.769 58.200 0.028 0.000 1.005 165 S CB -0.509 62.710 63.200 0.032 0.000 0.867 165 S HN 0.616 nan 8.310 nan 0.000 0.449 166 D N 1.390 121.813 120.400 0.038 0.000 2.123 166 D HA -0.036 4.604 4.640 -0.001 0.000 0.196 166 D C 2.231 178.547 176.300 0.026 0.000 0.992 166 D CA 1.369 55.392 54.000 0.039 0.000 0.833 166 D CB -0.697 40.137 40.800 0.057 0.000 0.954 166 D HN 0.509 nan 8.370 nan 0.000 0.455 167 A N 0.579 123.414 122.820 0.026 0.000 1.877 167 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 167 A C 2.417 180.010 177.584 0.014 0.000 1.186 167 A CA 0.914 52.963 52.037 0.021 0.000 0.620 167 A CB -0.804 18.209 19.000 0.021 0.000 0.822 167 A HN 0.202 nan 8.150 nan 0.000 0.443 168 L N -0.789 120.443 121.223 0.015 0.000 2.083 168 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 168 L C 3.100 179.976 176.870 0.010 0.000 1.083 168 L CA 0.970 55.817 54.840 0.012 0.000 0.752 168 L CB -0.498 41.570 42.059 0.014 0.000 0.899 168 L HN 0.448 nan 8.230 nan 0.000 0.433 169 A N 0.145 122.972 122.820 0.012 0.000 1.877 169 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 169 A C 2.236 179.818 177.584 -0.003 0.000 1.186 169 A CA 1.512 53.554 52.037 0.008 0.000 0.620 169 A CB -0.702 18.306 19.000 0.014 0.000 0.822 169 A HN 0.352 nan 8.150 nan 0.000 0.443 170 L N -0.869 120.349 121.223 -0.008 0.000 2.056 170 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 170 L C 2.677 179.538 176.870 -0.014 0.000 1.078 170 L CA 1.790 56.617 54.840 -0.022 0.000 0.749 170 L CB -0.523 41.521 42.059 -0.026 0.000 0.901 170 L HN 0.628 nan 8.230 nan 0.000 0.433 171 E N 0.631 120.828 120.200 -0.004 0.000 2.058 171 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 171 E C 2.172 178.771 176.600 -0.002 0.000 0.997 171 E CA 1.430 57.829 56.400 -0.001 0.000 0.801 171 E CB -0.042 29.660 29.700 0.005 0.000 0.746 171 E HN 0.451 nan 8.360 nan 0.000 0.450 172 A N 0.861 123.681 122.820 0.000 0.000 2.015 172 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 172 A C 2.295 179.878 177.584 -0.001 0.000 1.163 172 A CA 1.452 53.489 52.037 0.001 0.000 0.646 172 A CB -0.523 18.480 19.000 0.005 0.000 0.806 172 A HN 0.416 nan 8.150 nan 0.000 0.448 173 A N -1.901 120.916 122.820 -0.005 0.000 2.119 173 A HA 0.364 4.683 4.320 -0.001 0.000 0.217 173 A C 1.800 179.379 177.584 -0.008 0.000 1.153 173 A CA 1.592 53.624 52.037 -0.008 0.000 0.692 173 A CB -0.608 18.381 19.000 -0.018 0.000 0.799 173 A HN 1.765 nan 8.150 nan 0.000 0.458 174 G N -2.763 106.031 108.800 -0.010 0.000 2.205 174 G HA2 0.226 4.186 3.960 -0.001 0.000 0.180 174 G HA3 0.226 4.186 3.960 -0.001 0.000 0.180 174 G C 0.348 175.240 174.900 -0.013 0.000 1.004 174 G CA 0.018 45.112 45.100 -0.010 0.000 0.670 174 G HN 1.450 nan 8.290 nan 0.000 0.496 175 A N 0.122 122.932 122.820 -0.016 0.000 2.540 175 A HA 0.544 4.863 4.320 -0.001 0.000 0.239 175 A C 1.108 178.687 177.584 -0.009 0.000 1.061 175 A CA 1.317 53.344 52.037 -0.017 0.000 0.758 175 A CB 0.248 19.235 19.000 -0.021 0.000 0.991 175 A HN 0.503 nan 8.150 nan 0.000 0.502 176 Q N 0.874 120.669 119.800 -0.008 0.000 2.352 176 Q HA 0.377 4.716 4.340 -0.001 0.000 0.212 176 Q C -0.426 175.578 176.000 0.008 0.000 0.888 176 Q CA 0.441 56.241 55.803 -0.005 0.000 0.934 176 Q CB 0.280 29.010 28.738 -0.014 0.000 1.093 176 Q HN 0.749 nan 8.270 nan 0.000 0.523 177 L N 0.225 121.456 121.223 0.012 0.000 2.409 177 L HA 0.547 4.886 4.340 -0.001 0.000 0.255 177 L C -1.656 175.226 176.870 0.020 0.000 1.027 177 L CA -1.163 53.695 54.840 0.031 0.000 0.834 177 L CB 2.232 44.316 42.059 0.043 0.000 1.426 177 L HN -0.079 nan 8.230 nan 0.000 0.411 178 L N 1.367 122.604 121.223 0.023 0.000 2.438 178 L HA 0.622 4.961 4.340 -0.001 0.000 0.270 178 L C -1.224 175.637 176.870 -0.016 0.000 0.972 178 L CA -0.302 54.544 54.840 0.009 0.000 0.831 178 L CB 2.090 44.156 42.059 0.013 0.000 1.273 178 L HN 0.221 nan 8.230 nan 0.000 0.405 179 V N 6.063 125.944 119.914 -0.054 0.000 2.465 179 V HA 0.454 4.573 4.120 -0.001 0.000 0.279 179 V C -0.040 175.998 176.094 -0.093 0.000 1.045 179 V CA -0.385 61.827 62.300 -0.146 0.000 0.938 179 V CB 1.472 33.080 31.823 -0.358 0.000 0.986 179 V HN 0.612 nan 8.190 nan 0.000 0.467 180 L N 4.639 125.814 121.223 -0.080 0.000 2.333 180 L HA 0.594 4.933 4.340 -0.001 0.000 0.280 180 L C -0.238 176.600 176.870 -0.053 0.000 1.004 180 L CA -0.298 54.528 54.840 -0.023 0.000 0.820 180 L CB 1.940 43.984 42.059 -0.024 0.000 1.247 180 L HN 0.691 nan 8.230 nan 0.000 0.416 181 E N 2.788 122.991 120.200 0.005 0.000 2.191 181 E HA 0.284 4.634 4.350 -0.001 0.000 0.263 181 E C -0.788 175.791 176.600 -0.035 0.000 0.881 181 E CA -0.502 55.881 56.400 -0.029 0.000 0.757 181 E CB 1.311 31.080 29.700 0.115 0.000 1.147 181 E HN 0.770 nan 8.360 nan 0.000 0.414 182 C N 3.492 122.752 119.300 -0.067 0.000 3.442 182 C HA -0.110 4.349 4.460 -0.001 0.000 0.288 182 C C 0.217 175.181 174.990 -0.043 0.000 1.238 182 C CA 0.565 59.576 59.018 -0.011 0.000 2.320 182 C CB -3.303 24.381 27.740 -0.094 0.000 1.459 182 C HN 0.510 nan 8.230 nan 0.000 0.544 183 V N -2.422 117.512 119.914 0.033 0.000 3.102 183 V HA 0.933 5.052 4.120 -0.001 0.000 0.312 183 V C -2.590 173.541 176.094 0.061 0.000 1.135 183 V CA -2.636 59.669 62.300 0.008 0.000 1.022 183 V CB 1.836 33.656 31.823 -0.004 0.000 1.056 183 V HN 0.042 nan 8.190 nan 0.000 0.436 184 P HA 0.177 nan 4.420 nan 0.000 0.266 184 P C 1.097 178.386 177.300 -0.018 0.000 1.195 184 P CA 0.101 63.218 63.100 0.028 0.000 0.768 184 P CB 0.784 32.512 31.700 0.048 0.000 0.838 185 V N 2.549 122.396 119.914 -0.113 0.000 2.380 185 V HA -0.268 3.851 4.120 -0.001 0.000 0.251 185 V C 1.977 178.069 176.094 -0.004 0.000 1.063 185 V CA 1.988 64.233 62.300 -0.092 0.000 1.055 185 V CB -1.127 30.606 31.823 -0.150 0.000 0.657 185 V HN 0.537 nan 8.190 nan 0.000 0.455 186 E N 0.015 120.244 120.200 0.049 0.000 2.077 186 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 186 E C 1.918 178.536 176.600 0.030 0.000 0.989 186 E CA 1.110 57.545 56.400 0.058 0.000 0.800 186 E CB -0.497 29.253 29.700 0.084 0.000 0.746 186 E HN 0.465 nan 8.360 nan 0.000 0.452 187 L N 0.376 121.613 121.223 0.024 0.000 2.027 187 L HA -0.001 4.338 4.340 -0.001 0.000 0.206 187 L C 2.044 178.917 176.870 0.005 0.000 1.074 187 L CA 2.043 56.892 54.840 0.015 0.000 0.745 187 L CB -0.972 41.095 42.059 0.013 0.000 0.898 187 L HN 0.109 nan 8.230 nan 0.000 0.433 188 A N -0.548 122.270 122.820 -0.004 0.000 1.940 188 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 188 A C 2.333 179.908 177.584 -0.015 0.000 1.176 188 A CA 2.034 54.061 52.037 -0.016 0.000 0.631 188 A CB -0.610 18.370 19.000 -0.034 0.000 0.814 188 A HN 0.449 nan 8.150 nan 0.000 0.446 189 K N 0.195 120.589 120.400 -0.009 0.000 2.025 189 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 189 K C 2.092 178.692 176.600 0.001 0.000 1.049 189 K CA 1.662 57.946 56.287 -0.005 0.000 0.933 189 K CB -0.370 32.133 32.500 0.004 0.000 0.714 189 K HN 0.486 nan 8.250 nan 0.000 0.438 190 R N -0.000 120.503 120.500 0.006 0.000 2.096 190 R HA -0.098 4.241 4.340 -0.001 0.000 0.240 190 R C 2.432 178.736 176.300 0.007 0.000 1.139 190 R CA 2.002 58.107 56.100 0.009 0.000 0.952 190 R CB -0.553 29.754 30.300 0.012 0.000 0.854 190 R HN 0.254 nan 8.270 nan 0.000 0.436 191 I N -0.044 120.529 120.570 0.005 0.000 2.286 191 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 191 I C 2.068 178.187 176.117 0.004 0.000 1.104 191 I CA 1.188 62.492 61.300 0.006 0.000 1.397 191 I CB -0.326 37.678 38.000 0.006 0.000 1.072 191 I HN 0.175 nan 8.210 nan 0.000 0.417 192 T N 0.345 114.897 114.554 -0.003 0.000 2.746 192 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 192 T C 1.711 176.413 174.700 0.003 0.000 1.039 192 T CA 1.415 63.513 62.100 -0.004 0.000 1.142 192 T CB -0.247 68.611 68.868 -0.017 0.000 0.866 192 T HN 0.414 nan 8.240 nan 0.000 0.444 193 E N 0.937 121.139 120.200 0.003 0.000 2.106 193 E HA -0.010 4.339 4.350 -0.001 0.000 0.192 193 E C 2.474 179.080 176.600 0.009 0.000 0.984 193 E CA 0.930 57.334 56.400 0.007 0.000 0.806 193 E CB -0.152 29.552 29.700 0.006 0.000 0.750 193 E HN 0.479 nan 8.360 nan 0.000 0.458 194 A N 0.631 123.456 122.820 0.009 0.000 1.970 194 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 194 A C 0.917 178.508 177.584 0.011 0.000 1.170 194 A CA 0.453 52.497 52.037 0.010 0.000 0.645 194 A CB 0.047 19.053 19.000 0.011 0.000 0.816 194 A HN 0.029 nan 8.150 nan 0.000 0.447 195 L N -1.066 120.165 121.223 0.012 0.000 2.312 195 L HA 0.530 4.870 4.340 -0.001 0.000 0.281 195 L C 1.431 178.312 176.870 0.018 0.000 1.070 195 L CA 0.461 55.309 54.840 0.014 0.000 0.805 195 L CB 1.358 43.426 42.059 0.015 0.000 1.174 195 L HN 0.196 nan 8.230 nan 0.000 0.434 196 A N 4.496 127.327 122.820 0.017 0.000 1.968 196 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 196 A C 0.954 178.555 177.584 0.027 0.000 1.169 196 A CA 0.550 52.599 52.037 0.020 0.000 0.638 196 A CB -0.769 18.239 19.000 0.014 0.000 0.812 196 A HN 0.686 nan 8.150 nan 0.000 0.446 197 I N -2.114 118.472 120.570 0.026 0.000 2.720 197 I HA 0.401 4.571 4.170 -0.001 0.000 0.287 197 I C -2.795 173.355 176.117 0.055 0.000 1.090 197 I CA -2.388 58.932 61.300 0.034 0.000 1.384 197 I CB 0.416 38.430 38.000 0.023 0.000 1.420 197 I HN -0.118 nan 8.210 nan 0.000 0.575 198 P HA 0.156 nan 4.420 nan 0.000 0.271 198 P C -0.815 176.541 177.300 0.093 0.000 1.216 198 P CA -0.143 63.041 63.100 0.141 0.000 0.776 198 P CB 0.953 32.828 31.700 0.290 0.000 0.881 199 V N 5.176 125.117 119.914 0.045 0.000 2.417 199 V HA 0.387 4.506 4.120 -0.001 0.000 0.291 199 V C 0.313 176.371 176.094 -0.060 0.000 1.024 199 V CA -0.451 61.848 62.300 -0.002 0.000 0.861 199 V CB 1.341 33.154 31.823 -0.016 0.000 0.985 199 V HN 0.391 nan 8.190 nan 0.000 0.436 200 I N 3.919 124.452 120.570 -0.061 0.000 2.362 200 I HA 0.599 4.769 4.170 -0.001 0.000 0.289 200 I C 0.768 176.816 176.117 -0.115 0.000 0.994 200 I CA -0.182 61.050 61.300 -0.114 0.000 1.158 200 I CB 1.745 39.721 38.000 -0.039 0.000 1.315 200 I HN 0.724 nan 8.210 nan 0.000 0.451 201 G N 6.524 115.244 108.800 -0.133 0.000 2.389 201 G HA2 0.725 4.685 3.960 -0.001 0.000 0.328 201 G HA3 0.725 4.685 3.960 -0.001 0.000 0.328 201 G C -1.157 173.670 174.900 -0.122 0.000 1.133 201 G CA -0.469 44.557 45.100 -0.124 0.000 0.891 201 G HN 0.598 nan 8.290 nan 0.000 0.485 202 I N 0.761 121.234 120.570 -0.161 0.000 2.512 202 I HA 0.515 4.684 4.170 -0.001 0.000 0.287 202 I C 0.800 176.699 176.117 -0.362 0.000 1.069 202 I CA 0.036 61.195 61.300 -0.234 0.000 1.056 202 I CB 1.479 39.329 38.000 -0.251 0.000 1.229 202 I HN 1.056 nan 8.210 nan 0.000 0.429 203 G N 4.933 113.526 108.800 -0.345 0.000 2.258 203 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.274 203 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.274 203 G C 0.482 175.372 174.900 -0.017 0.000 1.021 203 G CA 0.562 45.574 45.100 -0.148 0.000 0.798 203 G HN 1.211 nan 8.290 nan 0.000 0.507 204 A N -0.807 121.957 122.820 -0.093 0.000 2.508 204 A HA 0.743 5.062 4.320 -0.001 0.000 0.257 204 A C 1.766 179.283 177.584 -0.112 0.000 1.226 204 A CA 1.294 53.287 52.037 -0.073 0.000 0.947 204 A CB 0.096 19.050 19.000 -0.076 0.000 1.079 204 A HN 2.555 nan 8.150 nan 0.000 0.531 205 G N 0.910 109.617 108.800 -0.156 0.000 2.796 205 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.571 205 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.571 205 G C 0.053 174.855 174.900 -0.162 0.000 1.370 205 G CA 0.000 45.000 45.100 -0.166 0.000 0.856 205 G HN 1.055 nan 8.290 nan 0.000 0.538 206 N N -0.564 118.052 118.700 -0.139 0.000 2.370 206 N HA 0.090 4.830 4.740 -0.001 0.000 0.198 206 N C 1.953 177.405 175.510 -0.097 0.000 1.156 206 N CA 1.669 54.643 53.050 -0.127 0.000 0.839 206 N CB 0.093 38.521 38.487 -0.099 0.000 0.989 206 N HN 1.524 nan 8.380 nan 0.000 0.468 207 V N -2.853 117.010 119.914 -0.085 0.000 3.306 207 V HA 0.096 4.215 4.120 -0.001 0.000 0.264 207 V C 0.904 176.954 176.094 -0.073 0.000 1.149 207 V CA 0.668 62.930 62.300 -0.063 0.000 1.143 207 V CB -1.556 30.243 31.823 -0.041 0.000 0.767 207 V HN 0.350 nan 8.190 nan 0.000 0.476 208 T N -2.000 112.493 114.554 -0.101 0.000 2.849 208 T HA 0.217 4.566 4.350 -0.001 0.000 0.284 208 T C 0.642 175.246 174.700 -0.159 0.000 1.004 208 T CA 0.162 62.192 62.100 -0.117 0.000 1.021 208 T CB 1.029 69.818 68.868 -0.131 0.000 1.013 208 T HN 0.326 nan 8.240 nan 0.000 0.527 209 D N 0.663 120.963 120.400 -0.167 0.000 2.269 209 D HA 0.151 4.791 4.640 -0.001 0.000 0.208 209 D C 1.074 177.004 176.300 -0.618 0.000 0.963 209 D CA 1.075 54.949 54.000 -0.211 0.000 0.864 209 D CB -0.083 40.692 40.800 -0.042 0.000 0.936 209 D HN 0.810 nan 8.370 nan 0.000 0.505 210 G N -0.794 107.577 108.800 -0.715 0.000 2.663 210 G HA2 0.451 4.410 3.960 -0.001 0.000 0.299 210 G HA3 0.451 4.410 3.960 -0.001 0.000 0.299 210 G C -1.577 173.047 174.900 -0.459 0.000 1.372 210 G CA -0.516 43.972 45.100 -1.020 0.000 0.781 210 G HN -0.221 nan 8.290 nan 0.000 0.491 211 Q N -0.666 118.952 119.800 -0.303 0.000 2.389 211 Q HA 0.548 4.887 4.340 -0.001 0.000 0.277 211 Q C -1.410 174.631 176.000 0.068 0.000 1.082 211 Q CA -0.633 55.135 55.803 -0.060 0.000 0.810 211 Q CB 3.087 31.864 28.738 0.066 0.000 1.374 211 Q HN 0.635 nan 8.270 nan 0.000 0.422 212 I N 2.204 122.824 120.570 0.083 0.000 2.418 212 I HA 0.391 4.561 4.170 -0.001 0.000 0.287 212 I C -1.526 174.644 176.117 0.088 0.000 1.008 212 I CA -0.982 60.372 61.300 0.090 0.000 1.104 212 I CB 1.154 39.163 38.000 0.015 0.000 1.264 212 I HN 0.474 nan 8.210 nan 0.000 0.438 213 L N 8.371 129.584 121.223 -0.015 0.000 2.317 213 L HA 0.535 4.875 4.340 -0.001 0.000 0.281 213 L C -0.937 175.795 176.870 -0.229 0.000 1.024 213 L CA -0.429 54.263 54.840 -0.247 0.000 0.810 213 L CB 1.863 43.326 42.059 -0.994 0.000 1.240 213 L HN 0.365 nan 8.230 nan 0.000 0.427 214 V N 6.967 126.795 119.914 -0.143 0.000 2.405 214 V HA 0.023 4.142 4.120 -0.001 0.000 0.264 214 V C 1.419 177.380 176.094 -0.222 0.000 1.048 214 V CA 0.128 62.383 62.300 -0.075 0.000 0.966 214 V CB 0.607 32.450 31.823 0.033 0.000 1.015 214 V HN 1.047 nan 8.190 nan 0.000 0.477 215 M N 2.548 122.011 119.600 -0.229 0.000 2.213 215 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 215 M C 1.610 177.576 176.300 -0.557 0.000 1.062 215 M CA 2.054 57.053 55.300 -0.502 0.000 1.105 215 M CB -0.763 31.680 32.600 -0.262 0.000 1.385 215 M HN 0.600 nan 8.290 nan 0.000 0.417 216 H N 1.165 120.102 119.070 -0.223 0.000 2.457 216 H HA -0.039 4.517 4.556 -0.001 0.000 0.294 216 H C 1.538 176.768 175.328 -0.162 0.000 1.064 216 H CA 1.867 57.827 56.048 -0.147 0.000 1.330 216 H CB -0.279 29.451 29.762 -0.054 0.000 1.395 216 H HN 0.538 nan 8.280 nan 0.000 0.541 217 D N 0.060 120.402 120.400 -0.097 0.000 2.162 217 D HA -0.019 4.621 4.640 -0.001 0.000 0.203 217 D C 2.259 178.413 176.300 -0.243 0.000 0.967 217 D CA 0.992 54.908 54.000 -0.140 0.000 0.840 217 D CB -0.228 40.493 40.800 -0.132 0.000 0.972 217 D HN 0.394 nan 8.370 nan 0.000 0.482 218 A N 0.716 123.259 122.820 -0.462 0.000 1.978 218 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 218 A C 1.127 178.404 177.584 -0.512 0.000 1.170 218 A CA 1.088 52.752 52.037 -0.622 0.000 0.636 218 A CB -0.576 17.772 19.000 -1.086 0.000 0.810 218 A HN 0.164 nan 8.150 nan 0.000 0.448 219 F N -0.824 119.115 119.950 -0.019 0.000 2.708 219 F HA 0.461 4.987 4.527 -0.001 0.000 0.300 219 F C 1.557 177.366 175.800 0.015 0.000 1.118 219 F CA -0.896 57.115 58.000 0.018 0.000 1.307 219 F CB -0.640 38.388 39.000 0.045 0.000 0.986 219 F HN 0.235 nan 8.300 nan 0.000 0.522 220 G N 0.891 109.737 108.800 0.077 0.000 2.258 220 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.274 220 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.274 220 G C 1.131 176.078 174.900 0.078 0.000 1.021 220 G CA 0.916 46.050 45.100 0.055 0.000 0.798 220 G HN 0.505 nan 8.290 nan 0.000 0.507 221 I N 0.012 120.640 120.570 0.096 0.000 2.286 221 I HA -0.014 4.155 4.170 -0.001 0.000 0.245 221 I C 1.838 178.014 176.117 0.098 0.000 1.104 221 I CA 1.145 62.519 61.300 0.124 0.000 1.397 221 I CB -0.280 37.820 38.000 0.168 0.000 1.072 221 I HN 0.181 nan 8.210 nan 0.000 0.417 222 T N 1.703 116.302 114.554 0.076 0.000 2.916 222 T HA 0.292 4.641 4.350 -0.001 0.000 0.303 222 T C 0.498 175.207 174.700 0.014 0.000 1.025 222 T CA -0.087 62.035 62.100 0.036 0.000 1.142 222 T CB 0.926 69.800 68.868 0.010 0.000 0.947 222 T HN 0.393 nan 8.240 nan 0.000 0.544 223 G N 0.969 109.773 108.800 0.007 0.000 2.588 223 G HA2 0.574 4.534 3.960 -0.001 0.000 0.281 223 G HA3 0.574 4.534 3.960 -0.001 0.000 0.281 223 G C 0.579 175.472 174.900 -0.012 0.000 1.236 223 G CA 0.016 45.118 45.100 0.002 0.000 0.969 223 G HN 1.150 nan 8.290 nan 0.000 0.504 224 G N -2.196 106.598 108.800 -0.010 0.000 2.593 224 G HA2 0.346 4.306 3.960 -0.001 0.000 0.237 224 G HA3 0.346 4.306 3.960 -0.001 0.000 0.237 224 G C 0.058 174.943 174.900 -0.024 0.000 1.312 224 G CA 0.417 45.507 45.100 -0.016 0.000 0.896 224 G HN 2.274 nan 8.290 nan 0.000 0.574 225 H N -0.309 118.743 119.070 -0.030 0.000 2.641 225 H HA 0.722 5.277 4.556 -0.001 0.000 0.295 225 H C 1.194 176.485 175.328 -0.063 0.000 1.070 225 H CA 0.026 56.051 56.048 -0.039 0.000 1.257 225 H CB 0.064 29.809 29.762 -0.029 0.000 1.393 225 H HN 1.279 nan 8.280 nan 0.000 0.464 226 I N 0.789 121.309 120.570 -0.082 0.000 3.292 226 I HA 0.284 4.453 4.170 -0.001 0.000 0.279 226 I C -2.196 173.806 176.117 -0.192 0.000 1.268 226 I CA -1.762 59.459 61.300 -0.132 0.000 1.342 226 I CB -0.124 37.793 38.000 -0.138 0.000 1.366 226 I HN 0.350 nan 8.210 nan 0.000 0.615 227 P HA -0.001 nan 4.420 nan 0.000 0.267 227 P C 0.301 177.337 177.300 -0.441 0.000 1.200 227 P CA -0.250 62.543 63.100 -0.513 0.000 0.772 227 P CB 0.543 31.532 31.700 -1.185 0.000 0.855 228 K N 1.975 122.249 120.400 -0.210 0.000 2.074 228 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 228 K C 1.615 178.197 176.600 -0.031 0.000 1.048 228 K CA 1.766 58.016 56.287 -0.062 0.000 0.926 228 K CB -0.428 32.121 32.500 0.082 0.000 0.713 228 K HN 0.559 nan 8.250 nan 0.000 0.444 229 F N -0.282 119.702 119.950 0.057 0.000 2.661 229 F HA 0.291 4.817 4.527 -0.001 0.000 0.298 229 F C 0.588 176.432 175.800 0.073 0.000 1.137 229 F CA -0.368 57.644 58.000 0.019 0.000 1.454 229 F CB -0.522 38.480 39.000 0.004 0.000 1.103 229 F HN -0.133 nan 8.300 nan 0.000 0.577 230 A N 1.203 123.900 122.820 -0.205 0.000 2.264 230 A HA 0.629 4.949 4.320 -0.001 0.000 0.304 230 A C -0.331 177.177 177.584 -0.127 0.000 1.100 230 A CA -0.767 51.201 52.037 -0.115 0.000 0.839 230 A CB 0.745 19.570 19.000 -0.291 0.000 1.121 230 A HN 0.379 nan 8.150 nan 0.000 0.496 231 K N 0.951 121.197 120.400 -0.256 0.000 2.482 231 K HA 0.242 4.562 4.320 -0.001 0.000 0.251 231 K C -1.195 175.144 176.600 -0.434 0.000 0.936 231 K CA -0.639 55.385 56.287 -0.438 0.000 0.791 231 K CB 1.135 33.092 32.500 -0.905 0.000 1.213 231 K HN 0.672 nan 8.250 nan 0.000 0.428 232 N N 4.645 123.161 118.700 -0.308 0.000 2.415 232 N HA 0.085 4.825 4.740 -0.001 0.000 0.250 232 N C -0.202 175.182 175.510 -0.210 0.000 1.127 232 N CA -0.084 52.861 53.050 -0.175 0.000 0.945 232 N CB -0.031 38.405 38.487 -0.085 0.000 1.196 232 N HN 0.549 nan 8.380 nan 0.000 0.499 233 F N 2.052 121.958 119.950 -0.072 0.000 2.512 233 F HA 0.012 4.539 4.527 -0.001 0.000 0.296 233 F C 1.778 177.632 175.800 0.089 0.000 1.110 233 F CA -0.003 57.996 58.000 -0.001 0.000 1.446 233 F CB 0.084 39.081 39.000 -0.005 0.000 1.092 233 F HN 0.422 nan 8.300 nan 0.000 0.554 234 L N 0.295 121.707 121.223 0.315 0.000 2.046 234 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 234 L C 1.943 178.885 176.870 0.120 0.000 1.077 234 L CA 1.445 56.420 54.840 0.224 0.000 0.747 234 L CB -1.092 41.120 42.059 0.255 0.000 0.896 234 L HN 0.183 nan 8.230 nan 0.000 0.432 235 A N -0.698 122.171 122.820 0.082 0.000 5.318 235 A HA -0.354 3.966 4.320 -0.001 0.000 0.329 235 A C 1.087 178.696 177.584 0.041 0.000 1.789 235 A CA 1.849 53.909 52.037 0.038 0.000 0.711 235 A CB -1.647 17.366 19.000 0.022 0.000 1.398 235 A HN 0.499 nan 8.150 nan 0.000 0.392 236 E N 0.333 120.552 120.200 0.032 0.000 2.685 236 E HA 0.213 4.563 4.350 -0.001 0.000 0.208 236 E C 1.236 177.853 176.600 0.028 0.000 0.996 236 E CA 0.776 57.192 56.400 0.028 0.000 1.054 236 E CB -0.178 29.534 29.700 0.019 0.000 1.075 236 E HN 0.912 nan 8.360 nan 0.000 0.460 237 T N -2.715 111.861 114.554 0.037 0.000 3.067 237 T HA 0.098 4.447 4.350 -0.001 0.000 0.261 237 T C 1.621 176.335 174.700 0.024 0.000 1.110 237 T CA 0.778 62.899 62.100 0.034 0.000 1.113 237 T CB 0.010 68.907 68.868 0.050 0.000 0.917 237 T HN 0.251 nan 8.240 nan 0.000 0.499 238 G N 1.151 109.965 108.800 0.023 0.000 2.153 238 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.252 238 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.252 238 G C -0.224 174.673 174.900 -0.004 0.000 0.994 238 G CA 0.271 45.377 45.100 0.011 0.000 0.698 238 G HN 0.776 nan 8.290 nan 0.000 0.521 239 D N -0.768 119.628 120.400 -0.006 0.000 2.323 239 D HA 0.364 5.004 4.640 -0.001 0.000 0.242 239 D C 1.456 177.721 176.300 -0.058 0.000 1.347 239 D CA -0.654 53.329 54.000 -0.029 0.000 0.988 239 D CB 0.272 41.066 40.800 -0.010 0.000 1.314 239 D HN 0.041 nan 8.370 nan 0.000 0.564 240 I N 2.154 122.643 120.570 -0.135 0.000 2.208 240 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 240 I C 2.393 178.395 176.117 -0.191 0.000 1.097 240 I CA 0.923 62.044 61.300 -0.297 0.000 1.363 240 I CB 0.056 37.796 38.000 -0.434 0.000 1.051 240 I HN 0.237 nan 8.210 nan 0.000 0.413 241 R N 0.664 121.102 120.500 -0.103 0.000 2.081 241 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 241 R C 2.469 178.769 176.300 0.001 0.000 1.131 241 R CA 1.497 57.577 56.100 -0.033 0.000 0.960 241 R CB -0.507 29.772 30.300 -0.035 0.000 0.856 241 R HN 0.381 nan 8.270 nan 0.000 0.436 242 A N 1.142 123.962 122.820 0.000 0.000 1.933 242 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 242 A C 2.346 179.966 177.584 0.061 0.000 1.175 242 A CA 1.570 53.623 52.037 0.027 0.000 0.628 242 A CB -0.568 18.448 19.000 0.027 0.000 0.814 242 A HN 0.398 nan 8.150 nan 0.000 0.444 243 A N -0.526 122.342 122.820 0.080 0.000 1.902 243 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 243 A C 2.229 179.896 177.584 0.138 0.000 1.181 243 A CA 1.748 53.894 52.037 0.182 0.000 0.623 243 A CB -0.898 18.265 19.000 0.271 0.000 0.818 243 A HN 0.357 nan 8.150 nan 0.000 0.443 244 V N 0.123 120.112 119.914 0.126 0.000 2.261 244 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 244 V C 2.657 178.760 176.094 0.015 0.000 1.047 244 V CA 2.318 64.685 62.300 0.112 0.000 1.015 244 V CB -0.805 31.119 31.823 0.168 0.000 0.642 244 V HN 0.540 nan 8.190 nan 0.000 0.446 245 R N -0.443 120.065 120.500 0.014 0.000 2.105 245 R HA -0.231 4.108 4.340 -0.001 0.000 0.239 245 R C 2.401 178.678 176.300 -0.039 0.000 1.135 245 R CA 1.800 57.890 56.100 -0.016 0.000 0.967 245 R CB -0.356 29.946 30.300 0.003 0.000 0.861 245 R HN 0.610 nan 8.270 nan 0.000 0.442 246 Q N -0.031 119.766 119.800 -0.005 0.000 2.079 246 Q HA -0.225 4.115 4.340 -0.001 0.000 0.200 246 Q C 1.916 177.857 176.000 -0.097 0.000 0.974 246 Q CA 1.468 57.291 55.803 0.035 0.000 0.840 246 Q CB -0.170 28.684 28.738 0.193 0.000 0.898 246 Q HN 0.333 nan 8.270 nan 0.000 0.430 247 Y N 0.935 120.856 120.300 -0.632 0.000 2.081 247 Y HA -0.286 4.263 4.550 -0.001 0.000 0.280 247 Y C 1.940 177.599 175.900 -0.402 0.000 1.163 247 Y CA 2.182 59.650 58.100 -1.053 0.000 1.135 247 Y CB -0.494 37.194 38.460 -1.287 0.000 0.970 247 Y HN 0.135 nan 8.280 nan 0.000 0.498 248 M N -0.154 119.167 119.600 -0.466 0.000 2.108 248 M HA -0.230 4.250 4.480 -0.001 0.000 0.261 248 M C 2.467 178.612 176.300 -0.258 0.000 1.066 248 M CA 2.041 57.094 55.300 -0.412 0.000 1.107 248 M CB -0.574 31.892 32.600 -0.223 0.000 1.356 248 M HN 0.413 nan 8.290 nan 0.000 0.406 249 A N -0.011 122.719 122.820 -0.150 0.000 1.898 249 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 249 A C 1.944 179.504 177.584 -0.040 0.000 1.181 249 A CA 1.599 53.592 52.037 -0.074 0.000 0.620 249 A CB -0.622 18.363 19.000 -0.026 0.000 0.819 249 A HN 0.527 nan 8.150 nan 0.000 0.442 250 E N -0.336 119.867 120.200 0.005 0.000 2.208 250 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 250 E C 1.918 178.573 176.600 0.092 0.000 0.988 250 E CA 0.907 57.375 56.400 0.114 0.000 0.828 250 E CB -0.151 29.725 29.700 0.293 0.000 0.763 250 E HN 0.405 nan 8.360 nan 0.000 0.478 251 V N 1.413 121.312 119.914 -0.025 0.000 2.295 251 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 251 V C 2.329 178.367 176.094 -0.092 0.000 1.049 251 V CA 2.058 64.314 62.300 -0.073 0.000 1.024 251 V CB -0.386 31.279 31.823 -0.264 0.000 0.648 251 V HN 0.268 nan 8.190 nan 0.000 0.447 252 E N 0.632 120.766 120.200 -0.111 0.000 2.110 252 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 252 E C 2.165 178.728 176.600 -0.062 0.000 0.988 252 E CA 1.461 57.800 56.400 -0.101 0.000 0.804 252 E CB -0.087 29.546 29.700 -0.111 0.000 0.745 252 E HN 0.732 nan 8.360 nan 0.000 0.458 253 S N -1.411 114.269 115.700 -0.034 0.000 2.558 253 S HA 0.165 4.635 4.470 -0.001 0.000 0.217 253 S C 1.539 176.137 174.600 -0.003 0.000 0.975 253 S CA 0.465 58.658 58.200 -0.013 0.000 0.912 253 S CB 0.527 63.730 63.200 0.006 0.000 0.776 253 S HN 0.470 nan 8.310 nan 0.000 0.526 254 G N 0.483 109.280 108.800 -0.004 0.000 2.143 254 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.249 254 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.249 254 G C 0.657 175.575 174.900 0.029 0.000 0.981 254 G CA 0.272 45.369 45.100 -0.005 0.000 0.665 254 G HN 0.581 nan 8.290 nan 0.000 0.528 255 V N -1.033 118.924 119.914 0.073 0.000 2.548 255 V HA 0.154 4.274 4.120 -0.001 0.000 0.249 255 V C 1.064 177.280 176.094 0.203 0.000 1.055 255 V CA 1.916 64.286 62.300 0.117 0.000 1.065 255 V CB -0.213 31.686 31.823 0.127 0.000 0.681 255 V HN 0.547 nan 8.190 nan 0.000 0.462 256 Y N 0.783 121.146 120.300 0.105 0.000 2.376 256 Y HA 0.545 5.094 4.550 -0.001 0.000 0.340 256 Y C -2.731 173.216 175.900 0.078 0.000 0.965 256 Y CA -3.428 54.756 58.100 0.140 0.000 1.078 256 Y CB 1.967 40.596 38.460 0.283 0.000 1.193 256 Y HN 0.017 nan 8.280 nan 0.000 0.452 257 P HA 0.148 nan 4.420 nan 0.000 0.268 257 P C -0.092 177.117 177.300 -0.151 0.000 1.205 257 P CA 0.208 62.753 63.100 -0.925 0.000 0.771 257 P CB 0.758 32.057 31.700 -0.668 0.000 0.858 258 G N 1.480 110.414 108.800 0.224 0.000 2.651 258 G HA2 0.011 3.970 3.960 -0.001 0.000 0.260 258 G HA3 0.011 3.970 3.960 -0.001 0.000 0.260 258 G C 0.930 175.817 174.900 -0.021 0.000 1.216 258 G CA -0.122 45.051 45.100 0.122 0.000 0.913 258 G HN 0.419 nan 8.290 nan 0.000 0.535 259 E N 0.023 120.196 120.200 -0.045 0.000 2.118 259 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 259 E C 2.421 178.949 176.600 -0.120 0.000 0.992 259 E CA 1.820 58.196 56.400 -0.041 0.000 0.804 259 E CB -0.065 29.634 29.700 -0.001 0.000 0.741 259 E HN 0.674 nan 8.360 nan 0.000 0.458 260 E N -0.540 119.524 120.200 -0.227 0.000 2.338 260 E HA -0.206 4.144 4.350 -0.001 0.000 0.197 260 E C 0.807 177.151 176.600 -0.427 0.000 1.007 260 E CA 1.048 57.251 56.400 -0.328 0.000 0.849 260 E CB -0.397 29.067 29.700 -0.393 0.000 0.774 260 E HN 0.518 nan 8.360 nan 0.000 0.506 261 H N 0.326 119.295 119.070 -0.167 0.000 2.551 261 H HA 0.345 4.901 4.556 -0.001 0.000 0.271 261 H C 0.087 175.169 175.328 -0.410 0.000 0.984 261 H CA 0.001 55.915 56.048 -0.223 0.000 1.164 261 H CB 0.667 30.333 29.762 -0.160 0.000 1.437 261 H HN -0.008 nan 8.280 nan 0.000 0.550 262 S N 0.503 115.989 115.700 -0.355 0.000 2.549 262 S HA 0.490 4.959 4.470 -0.001 0.000 0.297 262 S C -0.333 173.904 174.600 -0.605 0.000 1.115 262 S CA -0.625 57.298 58.200 -0.460 0.000 1.059 262 S CB 1.380 64.392 63.200 -0.313 0.000 1.046 262 S HN 0.033 nan 8.310 nan 0.000 0.506 263 F N 1.303 121.133 119.950 -0.200 0.000 2.470 263 F HA 0.547 5.074 4.527 -0.001 0.000 0.329 263 F C 1.064 176.657 175.800 -0.345 0.000 1.072 263 F CA -0.780 57.127 58.000 -0.155 0.000 0.989 263 F CB 1.234 40.196 39.000 -0.064 0.000 1.193 263 F HN 0.478 nan 8.300 nan 0.000 0.481 264 H N 0.000 119.190 119.070 0.200 0.000 2.539 264 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 264 H CA 0.000 56.108 56.048 0.100 0.000 1.023 264 H CB 0.000 29.796 29.762 0.057 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496