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 1ao7_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GXYNVSRSTT EDFPLRLLSA APSQTSVYFc ASRPGLAGGR DATA SEQUENCE PXEQYFGPGT RLTTEDLKNV FPPEVAVFXX XXXXXXXXXX XXLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLXXX XXXXXXXYAL SSRLRVSATF DATA SEQUENCE WQNPRNHFRc QVQFYGLXXX XXXXXXXAKP VTQIVSAEAW GRAD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.846 174.900 -0.090 0.000 0.946 3 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 4 V N 1.996 121.879 119.914 -0.052 0.000 2.370 4 V HA 0.617 4.737 4.120 -0.000 0.000 0.279 4 V C 0.392 176.480 176.094 -0.011 0.000 1.029 4 V CA 0.113 62.398 62.300 -0.025 0.000 0.870 4 V CB 0.556 32.379 31.823 -0.001 0.000 0.984 4 V HN 1.069 nan 8.190 nan 0.000 0.451 5 T N 2.638 117.186 114.554 -0.010 0.000 2.885 5 T HA 0.828 5.178 4.350 -0.000 0.000 0.285 5 T C -0.782 173.924 174.700 0.011 0.000 1.019 5 T CA -0.822 61.278 62.100 0.000 0.000 1.010 5 T CB 1.969 70.837 68.868 -0.001 0.000 1.022 5 T HN 0.795 nan 8.240 nan 0.000 0.466 6 Q N 0.192 120.002 119.800 0.017 0.000 2.320 6 Q HA 0.665 5.005 4.340 -0.000 0.000 0.272 6 Q C -1.359 174.657 176.000 0.026 0.000 1.023 6 Q CA -1.123 54.710 55.803 0.050 0.000 0.855 6 Q CB 2.004 30.789 28.738 0.077 0.000 1.367 6 Q HN 0.835 nan 8.270 nan 0.000 0.406 7 T N -0.908 113.669 114.554 0.038 0.000 2.906 7 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 7 T C -2.684 172.008 174.700 -0.013 0.000 1.061 7 T CA -1.780 60.316 62.100 -0.006 0.000 1.000 7 T CB 1.901 70.768 68.868 -0.001 0.000 1.103 7 T HN 0.528 nan 8.240 nan 0.000 0.486 8 P HA 0.409 nan 4.420 nan 0.000 0.293 8 P C 0.254 177.450 177.300 -0.175 0.000 1.304 8 P CA -0.602 62.446 63.100 -0.087 0.000 0.767 8 P CB 1.629 33.286 31.700 -0.071 0.000 1.247 9 K N -1.217 119.022 120.400 -0.268 0.000 2.099 9 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 9 K C 0.276 176.359 176.600 -0.863 0.000 1.047 9 K CA 1.122 57.075 56.287 -0.556 0.000 0.963 9 K CB 0.012 32.150 32.500 -0.602 0.000 0.759 9 K HN 0.364 nan 8.250 nan 0.000 0.451 10 F N -0.287 119.395 119.950 -0.447 0.000 2.593 10 F HA 0.397 4.924 4.527 -0.000 0.000 0.320 10 F C -0.611 175.056 175.800 -0.222 0.000 1.060 10 F CA -0.992 56.709 58.000 -0.498 0.000 0.940 10 F CB 2.050 40.632 39.000 -0.696 0.000 1.268 10 F HN -0.240 nan 8.300 nan 0.000 0.475 11 Q N 1.278 121.166 119.800 0.146 0.000 2.378 11 Q HA 0.614 4.954 4.340 -0.000 0.000 0.262 11 Q C -2.230 173.902 176.000 0.220 0.000 0.978 11 Q CA -0.531 55.358 55.803 0.143 0.000 0.918 11 Q CB 2.127 30.880 28.738 0.025 0.000 1.415 11 Q HN 0.473 nan 8.270 nan 0.000 0.409 12 V N 3.860 123.848 119.914 0.123 0.000 2.513 12 V HA 0.786 4.906 4.120 -0.000 0.000 0.299 12 V C -0.301 175.820 176.094 0.044 0.000 1.035 12 V CA -0.639 61.697 62.300 0.061 0.000 0.889 12 V CB 1.401 33.222 31.823 -0.004 0.000 0.988 12 V HN 0.775 nan 8.190 nan 0.000 0.440 13 L N 3.059 124.308 121.223 0.043 0.000 2.469 13 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 13 L C -0.720 176.170 176.870 0.034 0.000 1.006 13 L CA -0.924 53.933 54.840 0.028 0.000 0.832 13 L CB 2.839 44.905 42.059 0.012 0.000 1.421 13 L HN 0.841 nan 8.230 nan 0.000 0.410 14 K N -0.540 119.873 120.400 0.022 0.000 2.208 14 K HA 0.555 4.875 4.320 -0.000 0.000 0.247 14 K C -0.722 175.884 176.600 0.010 0.000 0.953 14 K CA -0.543 55.757 56.287 0.022 0.000 0.837 14 K CB 1.753 34.263 32.500 0.016 0.000 1.131 14 K HN 0.443 nan 8.250 nan 0.000 0.431 15 T N 1.897 116.457 114.554 0.011 0.000 2.709 15 T HA 0.167 4.517 4.350 -0.000 0.000 0.269 15 T C 1.127 175.822 174.700 -0.008 0.000 1.008 15 T CA 1.366 63.466 62.100 -0.000 0.000 1.194 15 T CB -0.205 68.664 68.868 0.001 0.000 0.986 15 T HN 0.972 nan 8.240 nan 0.000 0.508 16 G N 2.998 111.788 108.800 -0.017 0.000 2.352 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.204 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.204 16 G C 0.041 174.927 174.900 -0.023 0.000 1.004 16 G CA -0.560 44.528 45.100 -0.020 0.000 0.648 16 G HN 0.672 nan 8.290 nan 0.000 0.491 17 Q N 1.655 121.443 119.800 -0.020 0.000 2.352 17 Q HA 0.496 4.836 4.340 -0.000 0.000 0.260 17 Q C 0.515 176.494 176.000 -0.036 0.000 0.976 17 Q CA 0.583 56.372 55.803 -0.022 0.000 0.881 17 Q CB 1.099 29.828 28.738 -0.015 0.000 1.235 17 Q HN 0.626 nan 8.270 nan 0.000 0.419 18 S N 1.841 117.518 115.700 -0.039 0.000 2.654 18 S HA 0.783 5.253 4.470 -0.000 0.000 0.283 18 S C -0.493 174.073 174.600 -0.058 0.000 1.180 18 S CA -0.858 57.310 58.200 -0.052 0.000 1.021 18 S CB 1.631 64.803 63.200 -0.047 0.000 1.018 18 S HN 0.598 nan 8.310 nan 0.000 0.532 19 M N 1.511 121.063 119.600 -0.080 0.000 2.490 19 M HA 0.475 4.955 4.480 -0.000 0.000 0.286 19 M C -1.420 174.803 176.300 -0.127 0.000 1.185 19 M CA -0.157 55.087 55.300 -0.093 0.000 0.912 19 M CB 2.037 34.576 32.600 -0.102 0.000 1.744 19 M HN 1.017 nan 8.290 nan 0.000 0.494 20 T N 2.832 117.314 114.554 -0.121 0.000 2.812 20 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 20 T C -0.983 173.619 174.700 -0.163 0.000 0.990 20 T CA -0.689 61.322 62.100 -0.149 0.000 0.960 20 T CB 0.588 69.397 68.868 -0.097 0.000 0.948 20 T HN 0.741 nan 8.240 nan 0.000 0.438 21 L N 4.328 125.391 121.223 -0.267 0.000 2.261 21 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 21 L C 0.637 177.502 176.870 -0.008 0.000 1.059 21 L CA -0.868 53.839 54.840 -0.223 0.000 0.816 21 L CB 0.869 42.605 42.059 -0.538 0.000 1.191 21 L HN 0.558 nan 8.230 nan 0.000 0.431 22 Q N 2.281 122.127 119.800 0.078 0.000 2.299 22 Q HA 0.333 4.673 4.340 -0.000 0.000 0.246 22 Q C -0.511 175.641 176.000 0.254 0.000 0.935 22 Q CA -0.132 55.759 55.803 0.146 0.000 0.887 22 Q CB 2.431 31.215 28.738 0.075 0.000 1.223 22 Q HN 0.677 nan 8.270 nan 0.000 0.439 23 c N 0.908 119.655 118.600 0.244 0.000 2.782 23 c HA 0.869 5.439 4.570 -0.000 0.000 0.328 23 c C -1.329 172.827 174.090 0.109 0.000 1.145 23 c CA -0.150 56.272 56.329 0.156 0.000 1.358 23 c CB 1.027 43.575 42.510 0.062 0.000 1.841 23 c HN 0.900 nan 8.230 nan 0.000 0.477 24 A N 4.801 127.653 122.820 0.054 0.000 2.539 24 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 24 A C -1.513 176.076 177.584 0.009 0.000 1.073 24 A CA -0.289 51.775 52.037 0.044 0.000 0.700 24 A CB 1.938 20.962 19.000 0.039 0.000 1.296 24 A HN 1.008 nan 8.150 nan 0.000 0.405 25 Q N 0.818 120.619 119.800 0.002 0.000 2.345 25 Q HA 0.389 4.729 4.340 -0.000 0.000 0.275 25 Q C -1.861 174.109 176.000 -0.050 0.000 1.063 25 Q CA -0.231 55.547 55.803 -0.041 0.000 0.819 25 Q CB 2.237 30.951 28.738 -0.041 0.000 1.356 25 Q HN 0.738 nan 8.270 nan 0.000 0.418 26 D N 3.111 123.460 120.400 -0.084 0.000 2.538 26 D HA 0.282 4.922 4.640 -0.000 0.000 0.231 26 D C 0.417 176.654 176.300 -0.104 0.000 1.229 26 D CA 0.174 54.132 54.000 -0.070 0.000 0.828 26 D CB 0.285 41.053 40.800 -0.053 0.000 1.035 26 D HN 0.596 nan 8.370 nan 0.000 0.495 27 M N -0.361 119.124 119.600 -0.192 0.000 2.428 27 M HA 0.180 4.660 4.480 -0.000 0.000 0.239 27 M C 0.054 176.291 176.300 -0.105 0.000 1.121 27 M CA -0.060 55.083 55.300 -0.262 0.000 1.019 27 M CB 0.235 32.443 32.600 -0.654 0.000 1.485 27 M HN -0.081 nan 8.290 nan 0.000 0.484 28 N N 1.714 120.400 118.700 -0.024 0.000 2.756 28 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 28 N C -0.940 174.696 175.510 0.210 0.000 1.062 28 N CA 0.719 53.813 53.050 0.073 0.000 0.696 28 N CB -1.657 36.865 38.487 0.058 0.000 0.946 28 N HN 0.625 nan 8.380 nan 0.000 0.548 29 H N 0.080 119.161 119.070 0.019 0.000 2.467 29 H HA 0.186 4.742 4.556 -0.000 0.000 0.331 29 H C 0.897 176.237 175.328 0.020 0.000 1.120 29 H CA -0.504 55.558 56.048 0.023 0.000 1.270 29 H CB 1.401 31.178 29.762 0.024 0.000 1.466 29 H HN 0.161 nan 8.280 nan 0.000 0.504 30 E N 1.775 122.040 120.200 0.109 0.000 2.460 30 E HA -0.058 4.291 4.350 -0.000 0.000 0.200 30 E C -0.617 176.024 176.600 0.069 0.000 1.011 30 E CA 0.148 56.583 56.400 0.058 0.000 0.912 30 E CB 0.759 30.474 29.700 0.025 0.000 0.953 30 E HN 0.352 nan 8.360 nan 0.000 0.494 31 Y N 1.655 121.910 120.300 -0.076 0.000 2.464 31 Y HA 0.424 4.974 4.550 -0.000 0.000 0.326 31 Y C -0.839 175.000 175.900 -0.101 0.000 0.969 31 Y CA -1.193 56.848 58.100 -0.099 0.000 1.270 31 Y CB 0.081 38.489 38.460 -0.086 0.000 1.103 31 Y HN -0.188 nan 8.280 nan 0.000 0.491 32 M N 4.050 123.748 119.600 0.164 0.000 2.598 32 M HA 0.662 5.142 4.480 -0.000 0.000 0.317 32 M C -0.466 175.884 176.300 0.083 0.000 1.179 32 M CA -0.513 54.801 55.300 0.023 0.000 0.936 32 M CB 2.271 34.823 32.600 -0.080 0.000 1.713 32 M HN 0.536 nan 8.290 nan 0.000 0.460 33 S N -0.066 115.729 115.700 0.158 0.000 2.618 33 S HA 0.676 5.146 4.470 -0.000 0.000 0.277 33 S C -1.983 172.697 174.600 0.135 0.000 1.138 33 S CA -0.989 57.375 58.200 0.274 0.000 0.844 33 S CB 1.354 64.608 63.200 0.090 0.000 1.127 33 S HN 0.714 nan 8.310 nan 0.000 0.474 34 W N 0.605 121.992 121.300 0.144 0.000 2.739 34 W HA 0.703 5.363 4.660 -0.000 0.000 0.331 34 W C -1.417 175.024 176.519 -0.131 0.000 1.049 34 W CA -0.361 57.033 57.345 0.082 0.000 1.234 34 W CB 1.306 30.779 29.460 0.022 0.000 1.404 34 W HN 0.632 nan 8.180 nan 0.000 0.477 35 Y N 1.522 122.090 120.300 0.447 0.000 2.605 35 Y HA 0.642 5.192 4.550 -0.000 0.000 0.343 35 Y C -0.039 175.993 175.900 0.220 0.000 1.036 35 Y CA -1.621 56.654 58.100 0.292 0.000 1.065 35 Y CB 2.120 40.776 38.460 0.327 0.000 1.288 35 Y HN 0.337 nan 8.280 nan 0.000 0.481 36 R N 0.945 121.575 120.500 0.216 0.000 2.686 36 R HA 0.593 4.933 4.340 -0.000 0.000 0.283 36 R C -1.708 174.626 176.300 0.058 0.000 0.978 36 R CA -1.067 54.967 56.100 -0.110 0.000 0.897 36 R CB 2.204 32.251 30.300 -0.422 0.000 1.192 36 R HN 0.717 nan 8.270 nan 0.000 0.457 37 Q N 2.386 122.219 119.800 0.056 0.000 2.341 37 Q HA 0.276 4.616 4.340 -0.000 0.000 0.268 37 Q C -1.552 174.472 176.000 0.041 0.000 1.013 37 Q CA -0.638 55.228 55.803 0.105 0.000 0.798 37 Q CB 1.776 30.660 28.738 0.244 0.000 1.253 37 Q HN 0.714 nan 8.270 nan 0.000 0.457 38 D N 5.426 125.846 120.400 0.033 0.000 2.350 38 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 38 D C -1.610 174.711 176.300 0.035 0.000 1.036 38 D CA -1.416 52.603 54.000 0.031 0.000 0.848 38 D CB 1.763 42.580 40.800 0.029 0.000 1.307 38 D HN 0.316 nan 8.370 nan 0.000 0.469 39 P HA -0.204 nan 4.420 nan 0.000 0.218 39 P C 1.164 178.481 177.300 0.028 0.000 1.152 39 P CA 1.297 64.418 63.100 0.035 0.000 0.857 39 P CB 0.249 31.976 31.700 0.044 0.000 0.787 40 G N -2.046 106.772 108.800 0.030 0.000 2.838 40 G HA2 0.058 4.018 3.960 -0.000 0.000 0.210 40 G HA3 0.058 4.018 3.960 -0.000 0.000 0.210 40 G C 1.173 176.087 174.900 0.023 0.000 1.153 40 G CA 0.306 45.421 45.100 0.025 0.000 0.778 40 G HN 0.207 nan 8.290 nan 0.000 0.539 41 M N -0.645 118.970 119.600 0.026 0.000 2.338 41 M HA 0.403 4.883 4.480 -0.000 0.000 0.276 41 M C 1.281 177.595 176.300 0.024 0.000 1.057 41 M CA 0.735 56.052 55.300 0.027 0.000 1.079 41 M CB 1.122 33.744 32.600 0.037 0.000 1.547 41 M HN 0.295 nan 8.290 nan 0.000 0.549 42 G N 1.103 109.914 108.800 0.019 0.000 2.512 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.240 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.240 42 G C -0.643 174.274 174.900 0.028 0.000 1.246 42 G CA -0.764 44.338 45.100 0.004 0.000 0.919 42 G HN 0.259 nan 8.290 nan 0.000 0.577 43 L N 0.864 122.098 121.223 0.017 0.000 2.349 43 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 43 L C 1.005 177.987 176.870 0.186 0.000 1.115 43 L CA -0.138 54.756 54.840 0.091 0.000 0.820 43 L CB 0.928 42.970 42.059 -0.029 0.000 1.135 43 L HN 0.533 nan 8.230 nan 0.000 0.445 44 R N 2.856 123.511 120.500 0.258 0.000 2.532 44 R HA 0.405 4.745 4.340 -0.000 0.000 0.297 44 R C -1.212 175.208 176.300 0.200 0.000 0.984 44 R CA -1.060 55.163 56.100 0.206 0.000 0.884 44 R CB 2.202 32.567 30.300 0.109 0.000 1.182 44 R HN 0.332 nan 8.270 nan 0.000 0.442 45 L N 3.940 125.223 121.223 0.100 0.000 2.453 45 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 45 L C 0.440 177.282 176.870 -0.047 0.000 1.182 45 L CA 0.795 55.547 54.840 -0.147 0.000 0.858 45 L CB 0.523 42.468 42.059 -0.190 0.000 1.120 45 L HN 0.731 nan 8.230 nan 0.000 0.474 46 I N 2.780 123.306 120.570 -0.073 0.000 2.900 46 I HA 0.157 4.327 4.170 -0.000 0.000 0.251 46 I C 0.103 176.156 176.117 -0.106 0.000 1.102 46 I CA -0.027 61.178 61.300 -0.158 0.000 1.457 46 I CB -0.012 37.758 38.000 -0.382 0.000 1.285 46 I HN 0.518 nan 8.210 nan 0.000 0.459 47 H N -1.050 118.131 119.070 0.184 0.000 2.990 47 H HA 0.539 5.095 4.556 -0.000 0.000 0.343 47 H C -1.611 174.016 175.328 0.499 0.000 1.270 47 H CA -0.935 55.295 56.048 0.304 0.000 1.118 47 H CB 2.015 31.932 29.762 0.259 0.000 1.861 47 H HN 0.046 nan 8.280 nan 0.000 0.544 48 Y N -1.776 118.770 120.300 0.410 0.000 2.677 48 Y HA 0.595 5.144 4.550 -0.000 0.000 0.334 48 Y C -1.357 174.518 175.900 -0.042 0.000 1.196 48 Y CA -0.886 57.352 58.100 0.230 0.000 1.059 48 Y CB 1.348 39.898 38.460 0.150 0.000 1.315 48 Y HN 0.515 nan 8.280 nan 0.000 0.455 49 S N 0.999 116.474 115.700 -0.375 0.000 2.614 49 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 49 S C -0.139 174.177 174.600 -0.474 0.000 1.161 49 S CA -0.126 57.737 58.200 -0.562 0.000 0.969 49 S CB 1.202 63.945 63.200 -0.762 0.000 1.059 49 S HN 1.669 nan 8.310 nan 0.000 0.482 50 V N 2.567 122.187 119.914 -0.491 0.000 3.406 50 V HA 0.658 4.778 4.120 -0.000 0.000 0.263 50 V C 0.865 176.828 176.094 -0.218 0.000 1.172 50 V CA 1.138 63.164 62.300 -0.457 0.000 1.140 50 V CB -0.516 31.043 31.823 -0.441 0.000 0.784 50 V HN 0.957 nan 8.190 nan 0.000 0.467 51 G N -1.033 107.646 108.800 -0.203 0.000 2.608 51 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 51 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 51 G C -0.801 174.028 174.900 -0.118 0.000 1.425 51 G CA -0.470 44.556 45.100 -0.124 0.000 0.787 51 G HN 0.723 nan 8.290 nan 0.000 0.484 52 A N -0.859 121.919 122.820 -0.070 0.000 2.520 52 A HA 0.556 4.876 4.320 -0.000 0.000 0.245 52 A C 1.657 179.211 177.584 -0.051 0.000 1.072 52 A CA 1.474 53.482 52.037 -0.048 0.000 0.761 52 A CB -0.226 18.762 19.000 -0.020 0.000 1.004 52 A HN 2.790 nan 8.150 nan 0.000 0.499 53 G N 1.316 110.092 108.800 -0.040 0.000 2.212 53 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.266 53 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.266 53 G C 0.127 174.987 174.900 -0.068 0.000 0.978 53 G CA 0.583 45.659 45.100 -0.040 0.000 0.632 53 G HN 0.894 nan 8.290 nan 0.000 0.537 54 I N 1.270 121.776 120.570 -0.106 0.000 2.321 54 I HA 0.601 4.771 4.170 -0.000 0.000 0.291 54 I C 0.161 176.157 176.117 -0.202 0.000 0.998 54 I CA -0.431 60.781 61.300 -0.147 0.000 1.227 54 I CB 2.057 39.959 38.000 -0.165 0.000 1.368 54 I HN 0.051 nan 8.210 nan 0.000 0.466 55 T N 4.092 118.524 114.554 -0.202 0.000 2.952 55 T HA 0.426 4.776 4.350 -0.000 0.000 0.305 55 T C -1.731 172.787 174.700 -0.302 0.000 1.064 55 T CA -0.451 61.508 62.100 -0.234 0.000 1.008 55 T CB 1.625 70.436 68.868 -0.095 0.000 1.078 55 T HN 0.639 nan 8.240 nan 0.000 0.459 56 D N 1.884 122.014 120.400 -0.451 0.000 2.756 56 D HA 0.321 4.961 4.640 -0.000 0.000 0.226 56 D C -0.664 175.555 176.300 -0.134 0.000 1.186 56 D CA -0.472 53.300 54.000 -0.379 0.000 0.845 56 D CB 1.839 42.300 40.800 -0.565 0.000 1.610 56 D HN 0.640 nan 8.370 nan 0.000 0.465 57 Q N 1.437 121.298 119.800 0.102 0.000 2.373 57 Q HA 0.555 4.895 4.340 -0.000 0.000 0.255 57 Q C 0.191 176.431 176.000 0.400 0.000 0.980 57 Q CA -0.630 55.408 55.803 0.391 0.000 0.882 57 Q CB 1.543 30.463 28.738 0.303 0.000 1.249 57 Q HN 0.413 nan 8.270 nan 0.000 0.438 58 G N 1.166 110.191 108.800 0.375 0.000 3.182 58 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.167 58 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.167 58 G C 0.331 175.315 174.900 0.141 0.000 1.537 58 G CA 0.065 45.313 45.100 0.246 0.000 1.046 58 G HN 0.863 nan 8.290 nan 0.000 0.580 59 E N -1.262 118.989 120.200 0.085 0.000 2.076 59 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 59 E C 0.988 177.631 176.600 0.072 0.000 0.979 59 E CA 0.963 57.406 56.400 0.072 0.000 0.807 59 E CB 0.153 29.890 29.700 0.062 0.000 0.761 59 E HN 0.274 nan 8.360 nan 0.000 0.454 60 V N -1.272 118.680 119.914 0.064 0.000 2.468 60 V HA 0.358 4.478 4.120 -0.000 0.000 0.256 60 V C -2.208 173.940 176.094 0.090 0.000 0.998 60 V CA -1.129 61.220 62.300 0.082 0.000 1.114 60 V CB 0.927 32.807 31.823 0.095 0.000 1.378 60 V HN 0.029 nan 8.190 nan 0.000 0.573 61 P HA -0.021 nan 4.420 nan 0.000 0.233 61 P C 0.441 177.820 177.300 0.132 0.000 1.167 61 P CA 0.314 63.413 63.100 -0.002 0.000 0.770 61 P CB 0.188 31.991 31.700 0.173 0.000 0.837 62 N N 1.365 120.131 118.700 0.109 0.000 2.411 62 N HA 0.193 4.933 4.740 -0.000 0.000 0.265 62 N C 1.121 176.552 175.510 -0.132 0.000 1.266 62 N CA 1.893 54.959 53.050 0.027 0.000 0.889 62 N CB -0.246 38.252 38.487 0.019 0.000 1.069 62 N HN 0.246 nan 8.380 nan 0.000 0.476 66 N N 0.375 119.205 118.700 0.218 0.000 2.328 66 N HA 0.864 5.604 4.740 -0.000 0.000 0.299 66 N C -2.046 173.505 175.510 0.069 0.000 1.179 66 N CA -0.641 52.486 53.050 0.128 0.000 0.793 66 N CB 2.457 40.960 38.487 0.026 0.000 1.366 66 N HN 0.552 nan 8.380 nan 0.000 0.493 67 V N 0.430 120.328 119.914 -0.026 0.000 3.077 67 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 67 V C -1.006 175.083 176.094 -0.007 0.000 1.276 67 V CA -0.429 61.823 62.300 -0.080 0.000 0.993 67 V CB 2.109 33.878 31.823 -0.091 0.000 1.076 67 V HN 0.835 nan 8.190 nan 0.000 0.434 68 S N 2.513 118.248 115.700 0.058 0.000 2.697 68 S HA 0.855 5.324 4.470 -0.000 0.000 0.289 68 S C -0.874 173.900 174.600 0.290 0.000 1.149 68 S CA -0.802 57.476 58.200 0.129 0.000 0.850 68 S CB 2.247 65.486 63.200 0.065 0.000 1.151 68 S HN 0.750 nan 8.310 nan 0.000 0.491 69 R N 0.815 121.429 120.500 0.191 0.000 2.891 69 R HA 0.203 4.543 4.340 -0.000 0.000 0.202 69 R C 0.503 176.850 176.300 0.079 0.000 1.510 69 R CA 0.289 56.498 56.100 0.181 0.000 1.294 69 R CB -0.633 29.743 30.300 0.126 0.000 1.556 69 R HN 0.643 nan 8.270 nan 0.000 0.694 70 S N -1.597 114.147 115.700 0.072 0.000 2.383 70 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 70 S C 0.819 175.440 174.600 0.035 0.000 1.026 70 S CA 1.054 59.279 58.200 0.041 0.000 0.981 70 S CB 0.047 63.270 63.200 0.038 0.000 0.818 70 S HN 0.428 nan 8.310 nan 0.000 0.472 71 T N 0.293 114.876 114.554 0.049 0.000 2.949 71 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 71 T C 0.740 175.465 174.700 0.042 0.000 1.034 71 T CA -0.391 61.733 62.100 0.040 0.000 1.018 71 T CB 1.559 70.454 68.868 0.044 0.000 1.135 71 T HN 0.079 nan 8.240 nan 0.000 0.532 72 T N -0.405 114.168 114.554 0.031 0.000 3.067 72 T HA 0.055 4.405 4.350 -0.000 0.000 0.257 72 T C 1.351 176.077 174.700 0.043 0.000 1.105 72 T CA 0.814 62.930 62.100 0.026 0.000 1.104 72 T CB -0.182 68.698 68.868 0.020 0.000 0.925 72 T HN 0.570 nan 8.240 nan 0.000 0.498 73 E N 1.027 121.256 120.200 0.048 0.000 2.216 73 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 73 E C 0.222 176.868 176.600 0.076 0.000 0.988 73 E CA 0.647 57.077 56.400 0.049 0.000 0.834 73 E CB 0.289 30.009 29.700 0.034 0.000 0.772 73 E HN 0.519 nan 8.360 nan 0.000 0.479 74 D N -0.864 119.602 120.400 0.110 0.000 2.433 74 D HA 0.266 4.906 4.640 -0.000 0.000 0.236 74 D C -1.131 175.344 176.300 0.291 0.000 1.026 74 D CA -0.578 53.519 54.000 0.163 0.000 0.884 74 D CB 1.986 42.864 40.800 0.130 0.000 1.384 74 D HN -0.111 nan 8.370 nan 0.000 0.477 75 F N 2.763 122.791 119.950 0.129 0.000 3.167 75 F HA 0.232 4.759 4.527 -0.000 0.000 0.389 75 F C -2.724 173.312 175.800 0.394 0.000 1.233 75 F CA -2.245 55.875 58.000 0.200 0.000 1.238 75 F CB 1.364 40.458 39.000 0.156 0.000 1.971 75 F HN -0.066 nan 8.300 nan 0.000 0.651 76 P HA 0.215 nan 4.420 nan 0.000 0.281 76 P C -0.891 176.269 177.300 -0.233 0.000 1.252 76 P CA -0.276 62.838 63.100 0.023 0.000 0.778 76 P CB 2.232 33.945 31.700 0.021 0.000 0.895 77 L N 4.343 125.300 121.223 -0.442 0.000 2.272 77 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 77 L C 0.108 176.730 176.870 -0.412 0.000 1.032 77 L CA -0.339 54.078 54.840 -0.705 0.000 0.810 77 L CB 0.571 41.682 42.059 -1.579 0.000 1.205 77 L HN 0.330 nan 8.230 nan 0.000 0.422 78 R N 5.163 125.530 120.500 -0.222 0.000 2.393 78 R HA 0.515 4.855 4.340 -0.000 0.000 0.315 78 R C -1.711 174.541 176.300 -0.080 0.000 0.952 78 R CA -0.800 55.217 56.100 -0.139 0.000 0.842 78 R CB 1.002 31.248 30.300 -0.089 0.000 1.163 78 R HN 0.588 nan 8.270 nan 0.000 0.450 79 L N 5.616 126.777 121.223 -0.103 0.000 2.275 79 L HA 0.282 4.621 4.340 -0.000 0.000 0.288 79 L C 1.108 177.922 176.870 -0.094 0.000 1.046 79 L CA 0.080 54.856 54.840 -0.107 0.000 0.805 79 L CB 1.568 43.549 42.059 -0.131 0.000 1.193 79 L HN 0.684 nan 8.230 nan 0.000 0.426 80 L N 1.292 122.464 121.223 -0.086 0.000 2.249 80 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 80 L C 0.381 177.214 176.870 -0.061 0.000 1.090 80 L CA 0.503 55.304 54.840 -0.064 0.000 0.802 80 L CB 0.165 42.194 42.059 -0.050 0.000 0.947 80 L HN 0.777 nan 8.230 nan 0.000 0.453 81 S N -0.303 115.353 115.700 -0.073 0.000 2.620 81 S HA 0.663 5.133 4.470 -0.000 0.000 0.244 81 S C -0.193 174.364 174.600 -0.072 0.000 1.192 81 S CA -0.839 57.324 58.200 -0.061 0.000 1.148 81 S CB 1.197 64.367 63.200 -0.050 0.000 1.106 81 S HN 0.126 nan 8.310 nan 0.000 0.474 82 A N 2.591 125.374 122.820 -0.061 0.000 2.586 82 A HA 0.582 4.902 4.320 -0.000 0.000 0.231 82 A C 0.680 178.239 177.584 -0.041 0.000 1.055 82 A CA 0.342 52.346 52.037 -0.054 0.000 0.756 82 A CB -0.284 18.699 19.000 -0.029 0.000 0.988 82 A HN 2.017 nan 8.150 nan 0.000 0.509 83 A N 2.780 125.579 122.820 -0.035 0.000 2.486 83 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 83 A C -2.196 175.398 177.584 0.016 0.000 1.048 83 A CA -1.444 50.582 52.037 -0.018 0.000 0.696 83 A CB 1.197 20.171 19.000 -0.043 0.000 1.278 83 A HN 0.442 nan 8.150 nan 0.000 0.405 84 P HA -0.155 nan 4.420 nan 0.000 0.221 84 P C 1.474 178.814 177.300 0.066 0.000 1.145 84 P CA 2.103 65.236 63.100 0.055 0.000 0.795 84 P CB 0.249 31.978 31.700 0.048 0.000 0.775 85 S N -1.382 114.348 115.700 0.049 0.000 2.489 85 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 85 S C 1.609 176.264 174.600 0.091 0.000 0.995 85 S CA 0.487 58.723 58.200 0.060 0.000 0.934 85 S CB -0.862 62.361 63.200 0.039 0.000 0.771 85 S HN 0.202 nan 8.310 nan 0.000 0.522 86 Q N 1.521 121.381 119.800 0.099 0.000 2.482 86 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 86 Q C -0.172 175.982 176.000 0.258 0.000 0.961 86 Q CA 0.397 56.318 55.803 0.196 0.000 0.945 86 Q CB -0.567 28.248 28.738 0.127 0.000 1.012 86 Q HN 0.420 nan 8.270 nan 0.000 0.515 87 T N 1.471 116.130 114.554 0.175 0.000 2.738 87 T HA 0.279 4.629 4.350 -0.000 0.000 0.293 87 T C -0.026 174.757 174.700 0.138 0.000 0.913 87 T CA 0.202 62.408 62.100 0.177 0.000 1.103 87 T CB 0.544 69.499 68.868 0.145 0.000 0.880 87 T HN 0.102 nan 8.240 nan 0.000 0.526 88 S N 2.414 118.197 115.700 0.138 0.000 2.656 88 S HA 0.444 4.914 4.470 -0.000 0.000 0.265 88 S C -1.512 173.033 174.600 -0.091 0.000 1.132 88 S CA -0.743 57.438 58.200 -0.032 0.000 0.819 88 S CB 0.750 63.838 63.200 -0.187 0.000 1.119 88 S HN 0.351 nan 8.310 nan 0.000 0.476 89 V N 2.900 122.699 119.914 -0.192 0.000 2.407 89 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 89 V C -1.304 174.558 176.094 -0.388 0.000 1.037 89 V CA -0.237 61.924 62.300 -0.231 0.000 0.900 89 V CB 0.580 32.265 31.823 -0.231 0.000 0.983 89 V HN 0.733 nan 8.190 nan 0.000 0.459 90 Y N 4.920 125.089 120.300 -0.218 0.000 2.353 90 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 90 Y C -0.220 175.652 175.900 -0.047 0.000 0.972 90 Y CA -0.626 57.471 58.100 -0.004 0.000 1.157 90 Y CB 0.952 39.449 38.460 0.061 0.000 1.157 90 Y HN 0.487 nan 8.280 nan 0.000 0.495 91 F N 2.216 122.429 119.950 0.438 0.000 2.443 91 F HA 0.510 5.037 4.527 -0.000 0.000 0.335 91 F C 0.158 176.093 175.800 0.225 0.000 1.104 91 F CA -0.903 57.292 58.000 0.326 0.000 1.013 91 F CB 1.111 40.311 39.000 0.334 0.000 1.136 91 F HN 0.431 nan 8.300 nan 0.000 0.470 92 c N 3.009 121.614 118.600 0.007 0.000 2.397 92 c HA 0.974 5.543 4.570 -0.000 0.000 0.343 92 c C -0.288 173.698 174.090 -0.174 0.000 1.188 92 c CA -0.107 55.869 56.329 -0.589 0.000 1.992 92 c CB 0.012 41.920 42.510 -1.004 0.000 2.358 92 c HN 1.006 nan 8.230 nan 0.000 0.518 93 A N 2.855 125.540 122.820 -0.226 0.000 2.609 93 A HA 0.898 5.218 4.320 -0.000 0.000 0.291 93 A C -0.744 176.738 177.584 -0.171 0.000 1.096 93 A CA 0.077 51.950 52.037 -0.273 0.000 0.684 93 A CB 1.454 20.053 19.000 -0.668 0.000 1.282 93 A HN 1.927 nan 8.150 nan 0.000 0.412 94 S N 0.244 115.863 115.700 -0.134 0.000 2.556 94 S HA 0.859 5.329 4.470 -0.000 0.000 0.271 94 S C -0.936 173.643 174.600 -0.036 0.000 1.135 94 S CA -0.790 57.401 58.200 -0.015 0.000 0.858 94 S CB 1.643 64.928 63.200 0.142 0.000 1.114 94 S HN 0.908 nan 8.310 nan 0.000 0.468 95 R N 1.172 121.553 120.500 -0.200 0.000 2.854 95 R HA 0.503 4.843 4.340 -0.000 0.000 0.271 95 R C -2.377 173.535 176.300 -0.646 0.000 0.994 95 R CA -2.418 53.411 56.100 -0.452 0.000 0.945 95 R CB 1.380 31.332 30.300 -0.580 0.000 1.194 95 R HN 0.343 nan 8.270 nan 0.000 0.476 96 P HA -0.075 nan 4.420 nan 0.000 0.219 96 P C 0.570 177.757 177.300 -0.189 0.000 1.150 96 P CA 1.346 64.062 63.100 -0.640 0.000 0.814 96 P CB 0.273 31.727 31.700 -0.410 0.000 0.787 97 G N -0.271 108.473 108.800 -0.092 0.000 2.539 97 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 97 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 97 G C 0.255 175.152 174.900 -0.004 0.000 1.233 97 G CA -0.101 45.021 45.100 0.037 0.000 0.936 97 G HN 0.175 nan 8.290 nan 0.000 0.571 98 L N 1.589 122.815 121.223 0.004 0.000 2.633 98 L HA 0.336 4.676 4.340 -0.000 0.000 0.235 98 L C 3.000 179.868 176.870 -0.005 0.000 1.163 98 L CA 2.090 56.928 54.840 -0.003 0.000 0.859 98 L CB -1.266 40.790 42.059 -0.005 0.000 0.973 98 L HN 1.032 nan 8.230 nan 0.000 0.451 99 A N -1.456 121.361 122.820 -0.006 0.000 2.308 99 A HA 0.601 4.921 4.320 -0.000 0.000 0.217 99 A C 1.058 178.644 177.584 0.004 0.000 1.216 99 A CA 0.585 52.626 52.037 0.006 0.000 0.864 99 A CB -0.076 18.940 19.000 0.027 0.000 0.902 99 A HN 0.359 nan 8.150 nan 0.000 0.499 100 G N -2.913 105.876 108.800 -0.019 0.000 2.667 100 G HA2 0.431 4.391 3.960 -0.000 0.000 0.294 100 G HA3 0.431 4.391 3.960 -0.000 0.000 0.294 100 G C 0.339 175.220 174.900 -0.031 0.000 1.467 100 G CA 0.187 45.277 45.100 -0.016 0.000 0.852 100 G HN 0.516 nan 8.290 nan 0.000 0.521 101 G N 0.139 108.929 108.800 -0.017 0.000 2.985 101 G HA2 0.207 4.167 3.960 -0.000 0.000 0.209 101 G HA3 0.207 4.167 3.960 -0.000 0.000 0.209 101 G C 0.670 175.553 174.900 -0.028 0.000 1.165 101 G CA -0.158 44.929 45.100 -0.021 0.000 0.776 101 G HN 0.633 nan 8.290 nan 0.000 0.541 102 R N 1.386 121.869 120.500 -0.028 0.000 2.210 102 R HA 0.331 4.671 4.340 -0.000 0.000 0.338 102 R C -2.888 173.359 176.300 -0.088 0.000 1.062 102 R CA -2.429 53.654 56.100 -0.028 0.000 0.902 102 R CB 0.529 30.847 30.300 0.029 0.000 1.050 102 R HN -0.018 nan 8.270 nan 0.000 0.461 106 Q N 2.363 121.764 119.800 -0.666 0.000 2.256 106 Q HA 0.571 4.911 4.340 -0.000 0.000 0.257 106 Q C -1.249 174.324 176.000 -0.712 0.000 0.936 106 Q CA -0.658 54.761 55.803 -0.641 0.000 0.903 106 Q CB 0.820 29.261 28.738 -0.494 0.000 1.263 106 Q HN 0.527 nan 8.270 nan 0.000 0.440 107 Y N 2.705 122.915 120.300 -0.150 0.000 2.352 107 Y HA 0.428 4.978 4.550 -0.000 0.000 0.339 107 Y C -0.722 175.074 175.900 -0.172 0.000 0.992 107 Y CA -0.846 57.212 58.100 -0.070 0.000 1.100 107 Y CB 0.996 39.450 38.460 -0.010 0.000 1.192 107 Y HN 0.567 nan 8.280 nan 0.000 0.458 108 F N 0.776 120.781 119.950 0.091 0.000 2.380 108 F HA 0.666 5.193 4.527 -0.000 0.000 0.321 108 F C 1.054 176.894 175.800 0.067 0.000 1.103 108 F CA -0.434 57.584 58.000 0.031 0.000 1.067 108 F CB 0.954 39.905 39.000 -0.082 0.000 1.265 108 F HN 0.563 nan 8.300 nan 0.000 0.517 109 G N 0.632 109.597 108.800 0.274 0.000 2.511 109 G HA2 0.396 4.356 3.960 -0.000 0.000 0.316 109 G HA3 0.396 4.356 3.960 -0.000 0.000 0.316 109 G C -1.949 173.085 174.900 0.223 0.000 1.210 109 G CA -1.267 43.929 45.100 0.161 0.000 0.969 109 G HN 0.406 nan 8.290 nan 0.000 0.492 110 P HA 0.036 nan 4.420 nan 0.000 0.215 110 P C 0.907 178.242 177.300 0.058 0.000 1.153 110 P CA 1.783 64.933 63.100 0.084 0.000 0.853 110 P CB 0.054 31.756 31.700 0.004 0.000 0.788 111 G N -1.436 107.341 108.800 -0.039 0.000 2.576 111 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 111 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 111 G C -1.054 173.672 174.900 -0.290 0.000 1.242 111 G CA -0.316 44.598 45.100 -0.310 0.000 0.819 111 G HN 0.402 nan 8.290 nan 0.000 0.655 112 T N -0.184 114.206 114.554 -0.273 0.000 2.879 112 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 112 T C -0.093 174.469 174.700 -0.231 0.000 0.993 112 T CA -0.525 61.419 62.100 -0.260 0.000 0.975 112 T CB 1.317 70.114 68.868 -0.119 0.000 0.981 112 T HN 0.743 nan 8.240 nan 0.000 0.439 113 R N 3.619 123.881 120.500 -0.396 0.000 2.229 113 R HA 0.683 5.023 4.340 -0.000 0.000 0.328 113 R C -0.907 175.324 176.300 -0.114 0.000 1.009 113 R CA -0.598 55.346 56.100 -0.260 0.000 0.864 113 R CB 0.895 30.969 30.300 -0.376 0.000 1.085 113 R HN 0.669 nan 8.270 nan 0.000 0.453 114 L N 3.063 124.349 121.223 0.104 0.000 2.362 114 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 114 L C -0.870 176.145 176.870 0.243 0.000 1.002 114 L CA -0.119 54.830 54.840 0.181 0.000 0.818 114 L CB 2.390 44.523 42.059 0.125 0.000 1.298 114 L HN 0.735 nan 8.230 nan 0.000 0.420 115 T N -0.136 114.547 114.554 0.215 0.000 2.716 115 T HA 0.843 5.193 4.350 -0.000 0.000 0.286 115 T C -0.968 173.792 174.700 0.100 0.000 1.052 115 T CA -0.824 61.356 62.100 0.133 0.000 1.024 115 T CB 1.973 70.839 68.868 -0.004 0.000 1.349 115 T HN 0.604 nan 8.240 nan 0.000 0.525 116 T N 0.050 114.661 114.554 0.095 0.000 3.033 116 T HA 0.243 4.593 4.350 -0.000 0.000 0.362 116 T C 0.366 175.091 174.700 0.041 0.000 1.723 116 T CA -0.763 61.388 62.100 0.085 0.000 1.110 116 T CB 2.190 71.121 68.868 0.104 0.000 1.515 116 T HN 0.704 nan 8.240 nan 0.000 0.484 117 E N 0.638 120.853 120.200 0.025 0.000 2.051 117 E HA -0.041 4.308 4.350 -0.000 0.000 0.189 117 E C -0.065 176.537 176.600 0.003 0.000 0.979 117 E CA 0.838 57.244 56.400 0.011 0.000 0.803 117 E CB 0.192 29.897 29.700 0.007 0.000 0.761 117 E HN 0.483 nan 8.360 nan 0.000 0.451 118 D N 0.838 121.235 120.400 -0.005 0.000 2.980 118 D HA 0.121 4.761 4.640 -0.000 0.000 0.333 118 D C -0.366 175.923 176.300 -0.018 0.000 1.356 118 D CA -0.454 53.540 54.000 -0.010 0.000 0.847 118 D CB 0.062 40.854 40.800 -0.012 0.000 1.122 118 D HN -0.040 nan 8.370 nan 0.000 0.475 119 L N 1.010 122.224 121.223 -0.015 0.000 3.187 119 L HA -0.251 4.089 4.340 -0.000 0.000 0.348 119 L C 0.811 177.651 176.870 -0.050 0.000 1.142 119 L CA 1.249 56.072 54.840 -0.028 0.000 0.826 119 L CB 0.143 42.196 42.059 -0.011 0.000 1.209 119 L HN 0.220 nan 8.230 nan 0.000 0.589 120 K N 1.382 121.725 120.400 -0.095 0.000 2.596 120 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 120 K C 0.345 176.772 176.600 -0.289 0.000 1.638 120 K CA -0.120 56.098 56.287 -0.115 0.000 1.022 120 K CB 0.348 32.816 32.500 -0.054 0.000 1.382 120 K HN 0.725 nan 8.250 nan 0.000 0.622 121 N N -0.054 118.446 118.700 -0.332 0.000 2.465 121 N HA 0.289 5.029 4.740 -0.000 0.000 0.294 121 N C -0.781 174.418 175.510 -0.519 0.000 1.333 121 N CA -0.153 52.553 53.050 -0.574 0.000 0.932 121 N CB 0.554 38.766 38.487 -0.459 0.000 1.092 121 N HN -0.245 nan 8.380 nan 0.000 0.519 122 V N 0.122 119.964 119.914 -0.121 0.000 4.700 122 V HA -0.183 3.937 4.120 -0.000 0.000 0.388 122 V C -1.628 174.417 176.094 -0.082 0.000 0.654 122 V CA 0.353 62.725 62.300 0.119 0.000 1.587 122 V CB -2.007 29.886 31.823 0.118 0.000 1.932 122 V HN 0.403 nan 8.190 nan 0.000 0.480 123 F N 5.024 125.098 119.950 0.206 0.000 2.426 123 F HA 0.676 5.203 4.527 -0.000 0.000 0.348 123 F C -1.087 174.561 175.800 -0.253 0.000 1.124 123 F CA -2.656 55.356 58.000 0.020 0.000 1.008 123 F CB 1.967 40.983 39.000 0.027 0.000 1.139 123 F HN 0.152 nan 8.300 nan 0.000 0.452 124 P HA 0.154 nan 4.420 nan 0.000 0.273 124 P C -2.703 174.355 177.300 -0.404 0.000 1.250 124 P CA -1.095 61.436 63.100 -0.948 0.000 0.793 124 P CB 0.483 31.901 31.700 -0.471 0.000 1.011 125 P HA 0.286 nan 4.420 nan 0.000 0.282 125 P C -0.768 176.473 177.300 -0.099 0.000 1.287 125 P CA -0.276 62.750 63.100 -0.123 0.000 0.792 125 P CB 0.994 32.526 31.700 -0.279 0.000 1.163 126 E N -0.206 119.974 120.200 -0.034 0.000 2.267 126 E HA 0.331 4.681 4.350 -0.000 0.000 0.248 126 E C -0.832 175.757 176.600 -0.019 0.000 0.899 126 E CA -0.762 55.620 56.400 -0.031 0.000 0.764 126 E CB 1.553 31.247 29.700 -0.009 0.000 1.227 126 E HN 0.105 nan 8.360 nan 0.000 0.421 127 V N 1.759 121.641 119.914 -0.053 0.000 2.649 127 V HA 0.619 4.739 4.120 -0.000 0.000 0.292 127 V C 0.204 176.275 176.094 -0.038 0.000 1.055 127 V CA -0.361 61.907 62.300 -0.053 0.000 1.023 127 V CB 1.209 32.969 31.823 -0.105 0.000 0.992 127 V HN 0.732 nan 8.190 nan 0.000 0.480 128 A N 4.198 127.015 122.820 -0.006 0.000 2.437 128 A HA 0.735 5.055 4.320 -0.000 0.000 0.293 128 A C -1.025 176.501 177.584 -0.097 0.000 1.038 128 A CA -0.464 51.517 52.037 -0.093 0.000 0.708 128 A CB 1.584 20.521 19.000 -0.104 0.000 1.251 128 A HN 0.579 nan 8.150 nan 0.000 0.409 129 V N 2.560 122.357 119.914 -0.194 0.000 2.567 129 V HA 0.665 4.784 4.120 -0.000 0.000 0.289 129 V C -0.383 175.553 176.094 -0.264 0.000 1.049 129 V CA 0.071 62.350 62.300 -0.034 0.000 0.969 129 V CB 0.867 32.730 31.823 0.066 0.000 0.995 129 V HN 0.747 nan 8.190 nan 0.000 0.471 146 V N -1.202 118.761 119.914 0.082 0.000 3.096 146 V HA 0.821 4.941 4.120 -0.000 0.000 0.319 146 V C -0.073 176.310 176.094 0.482 0.000 1.082 146 V CA -0.569 61.882 62.300 0.252 0.000 1.022 146 V CB 1.913 33.794 31.823 0.097 0.000 1.103 146 V HN 0.935 nan 8.190 nan 0.000 0.455 147 c N 1.582 120.434 118.600 0.421 0.000 3.028 147 c HA 0.906 5.476 4.570 -0.000 0.000 0.338 147 c C -0.982 173.247 174.090 0.232 0.000 1.366 147 c CA -0.595 55.899 56.329 0.275 0.000 1.610 147 c CB 1.408 43.883 42.510 -0.058 0.000 2.063 147 c HN 1.087 nan 8.230 nan 0.000 0.463 148 L N 2.251 123.580 121.223 0.177 0.000 2.795 148 L HA 0.536 4.876 4.340 -0.000 0.000 0.260 148 L C -0.608 176.323 176.870 0.101 0.000 0.935 148 L CA -0.116 54.822 54.840 0.163 0.000 0.985 148 L CB 1.309 43.522 42.059 0.257 0.000 1.433 148 L HN 0.931 nan 8.230 nan 0.000 0.447 149 A N 2.325 125.182 122.820 0.063 0.000 2.288 149 A HA 0.899 5.219 4.320 -0.000 0.000 0.320 149 A C -0.140 177.565 177.584 0.202 0.000 1.217 149 A CA -0.204 51.839 52.037 0.010 0.000 0.840 149 A CB 1.215 20.088 19.000 -0.212 0.000 1.179 149 A HN 0.574 nan 8.150 nan 0.000 0.504 150 T N -1.507 113.179 114.554 0.221 0.000 2.883 150 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 150 T C 0.776 175.645 174.700 0.281 0.000 1.117 150 T CA 0.075 62.346 62.100 0.284 0.000 1.006 150 T CB 1.277 70.233 68.868 0.147 0.000 1.191 150 T HN 2.344 nan 8.240 nan 0.000 0.508 151 G N 1.001 109.914 108.800 0.189 0.000 2.180 151 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 151 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 151 G C -0.071 174.946 174.900 0.196 0.000 0.989 151 G CA 0.576 45.736 45.100 0.100 0.000 0.692 151 G HN 1.404 nan 8.290 nan 0.000 0.526 152 F N -0.911 119.106 119.950 0.112 0.000 2.371 152 F HA 0.809 5.335 4.527 -0.000 0.000 0.329 152 F C -0.173 175.846 175.800 0.364 0.000 1.107 152 F CA -2.817 55.246 58.000 0.105 0.000 1.137 152 F CB 0.834 39.798 39.000 -0.060 0.000 1.214 152 F HN 0.222 nan 8.300 nan 0.000 0.536 153 Y N 3.492 123.966 120.300 0.291 0.000 2.436 153 Y HA 0.453 5.003 4.550 -0.000 0.000 0.327 153 Y C -2.967 173.131 175.900 0.331 0.000 1.138 153 Y CA -2.389 55.873 58.100 0.269 0.000 1.042 153 Y CB 2.190 40.763 38.460 0.189 0.000 1.302 153 Y HN 0.581 nan 8.280 nan 0.000 0.439 154 P HA 0.073 nan 4.420 nan 0.000 0.277 154 P C -0.367 176.727 177.300 -0.343 0.000 1.276 154 P CA 0.047 62.584 63.100 -0.938 0.000 0.788 154 P CB 0.867 31.834 31.700 -1.222 0.000 1.114 155 D N -1.250 118.819 120.400 -0.553 0.000 2.636 155 D HA -0.097 4.543 4.640 -0.000 0.000 0.256 155 D C -0.287 176.129 176.300 0.192 0.000 1.280 155 D CA 0.233 53.975 54.000 -0.431 0.000 0.910 155 D CB -1.453 38.676 40.800 -1.118 0.000 1.045 155 D HN 0.505 nan 8.370 nan 0.000 0.472 156 H N 0.241 119.331 119.070 0.032 0.000 2.788 156 H HA 0.350 4.906 4.556 -0.000 0.000 0.254 156 H C -0.038 175.152 175.328 -0.230 0.000 1.541 156 H CA -0.944 54.944 56.048 -0.267 0.000 1.295 156 H CB 0.726 30.219 29.762 -0.448 0.000 1.592 156 H HN 0.113 nan 8.280 nan 0.000 0.545 157 V N 0.117 120.024 119.914 -0.012 0.000 2.925 157 V HA 0.438 4.558 4.120 -0.000 0.000 0.311 157 V C -0.524 175.588 176.094 0.030 0.000 1.104 157 V CA -1.074 61.198 62.300 -0.048 0.000 0.954 157 V CB 2.795 34.479 31.823 -0.232 0.000 1.022 157 V HN 0.555 nan 8.190 nan 0.000 0.427 158 E N 3.675 123.901 120.200 0.042 0.000 2.149 158 E HA 0.507 4.857 4.350 -0.000 0.000 0.255 158 E C -1.242 175.389 176.600 0.052 0.000 0.888 158 E CA -0.632 55.842 56.400 0.123 0.000 0.742 158 E CB 2.106 31.944 29.700 0.231 0.000 1.164 158 E HN 0.756 nan 8.360 nan 0.000 0.422 159 L N 2.227 123.472 121.223 0.037 0.000 2.309 159 L HA 0.633 4.973 4.340 -0.000 0.000 0.282 159 L C -0.614 176.274 176.870 0.030 0.000 1.036 159 L CA -0.161 54.673 54.840 -0.010 0.000 0.806 159 L CB 1.495 43.514 42.059 -0.066 0.000 1.220 159 L HN 0.420 nan 8.230 nan 0.000 0.429 160 S N 1.992 117.700 115.700 0.014 0.000 2.579 160 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 160 S C -1.627 172.975 174.600 0.003 0.000 1.141 160 S CA -0.789 57.445 58.200 0.056 0.000 0.843 160 S CB 0.522 63.806 63.200 0.139 0.000 1.122 160 S HN 0.633 nan 8.310 nan 0.000 0.468 161 W N 0.618 121.942 121.300 0.040 0.000 2.391 161 W HA 0.641 5.301 4.660 -0.000 0.000 0.311 161 W C -1.418 175.113 176.519 0.020 0.000 1.087 161 W CA -0.132 57.263 57.345 0.083 0.000 1.209 161 W CB 1.275 30.741 29.460 0.009 0.000 1.273 161 W HN 0.659 nan 8.180 nan 0.000 0.482 162 W N 4.946 126.349 121.300 0.173 0.000 2.466 162 W HA 0.463 5.123 4.660 -0.000 0.000 0.303 162 W C -0.409 176.144 176.519 0.057 0.000 0.999 162 W CA -1.184 56.206 57.345 0.074 0.000 1.437 162 W CB 0.625 30.086 29.460 0.001 0.000 1.274 162 W HN 0.110 nan 8.180 nan 0.000 0.417 163 V N 0.798 120.878 119.914 0.277 0.000 2.607 163 V HA 0.380 4.500 4.120 -0.000 0.000 0.289 163 V C 0.890 177.048 176.094 0.107 0.000 1.053 163 V CA -0.809 61.593 62.300 0.171 0.000 0.996 163 V CB 1.289 33.306 31.823 0.323 0.000 0.995 163 V HN 0.714 nan 8.190 nan 0.000 0.476 164 N N 2.812 121.507 118.700 -0.009 0.000 2.654 164 N HA -0.249 4.490 4.740 -0.000 0.000 0.248 164 N C 1.129 176.713 175.510 0.122 0.000 1.116 164 N CA 1.710 54.789 53.050 0.048 0.000 0.730 164 N CB -1.292 37.237 38.487 0.071 0.000 1.040 164 N HN 2.064 nan 8.380 nan 0.000 0.548 165 G N -1.406 107.504 108.800 0.183 0.000 2.132 165 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.228 165 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.228 165 G C -0.129 174.984 174.900 0.355 0.000 1.000 165 G CA 0.563 45.818 45.100 0.257 0.000 0.693 165 G HN 0.561 nan 8.290 nan 0.000 0.515 166 K N 0.397 120.982 120.400 0.307 0.000 2.619 166 K HA 0.440 4.759 4.320 -0.000 0.000 0.251 166 K C -0.074 176.465 176.600 -0.101 0.000 0.987 166 K CA -0.644 55.710 56.287 0.112 0.000 0.844 166 K CB 1.189 33.721 32.500 0.053 0.000 1.237 166 K HN 0.267 nan 8.250 nan 0.000 0.447 167 E N 2.682 122.510 120.200 -0.620 0.000 2.415 167 E HA 0.153 4.503 4.350 -0.000 0.000 0.262 167 E C -0.459 175.817 176.600 -0.540 0.000 1.038 167 E CA -0.279 55.596 56.400 -0.875 0.000 0.921 167 E CB 0.648 29.429 29.700 -1.531 0.000 0.950 167 E HN 0.397 nan 8.360 nan 0.000 0.438 168 V N 1.659 121.324 119.914 -0.415 0.000 2.881 168 V HA 0.414 4.534 4.120 -0.000 0.000 0.316 168 V C -0.289 175.529 176.094 -0.461 0.000 1.070 168 V CA -0.402 61.710 62.300 -0.314 0.000 0.976 168 V CB 1.633 33.403 31.823 -0.088 0.000 1.038 168 V HN 0.886 nan 8.190 nan 0.000 0.446 169 H N -0.119 118.928 119.070 -0.038 0.000 3.643 169 H HA 0.170 4.726 4.556 -0.000 0.000 0.256 169 H C 2.033 177.344 175.328 -0.028 0.000 1.107 169 H CA 0.722 56.757 56.048 -0.021 0.000 1.175 169 H CB 0.807 30.549 29.762 -0.033 0.000 1.519 169 H HN 0.721 nan 8.280 nan 0.000 0.565 170 S N 0.354 116.085 115.700 0.052 0.000 2.369 170 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 170 S C 2.147 176.732 174.600 -0.025 0.000 1.043 170 S CA 1.585 59.788 58.200 0.004 0.000 1.074 170 S CB -0.589 62.593 63.200 -0.029 0.000 0.962 170 S HN 0.608 nan 8.310 nan 0.000 0.433 171 G N 0.725 109.484 108.800 -0.069 0.000 3.393 171 G HA2 0.424 4.384 3.960 -0.000 0.000 0.255 171 G HA3 0.424 4.384 3.960 -0.000 0.000 0.255 171 G C -0.009 174.806 174.900 -0.142 0.000 1.097 171 G CA -0.295 44.740 45.100 -0.109 0.000 0.780 171 G HN 0.312 nan 8.290 nan 0.000 0.540 172 V N 1.429 121.295 119.914 -0.079 0.000 2.555 172 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 172 V C 0.072 176.199 176.094 0.055 0.000 1.044 172 V CA 0.098 62.391 62.300 -0.011 0.000 1.026 172 V CB 1.339 33.253 31.823 0.151 0.000 0.981 172 V HN 0.154 nan 8.190 nan 0.000 0.480 173 S N 2.386 118.135 115.700 0.081 0.000 2.381 173 S HA 0.273 4.743 4.470 -0.000 0.000 0.193 173 S C 0.035 174.706 174.600 0.118 0.000 1.287 173 S CA -0.644 57.603 58.200 0.079 0.000 1.199 173 S CB 1.201 64.418 63.200 0.029 0.000 1.214 173 S HN 1.018 nan 8.310 nan 0.000 0.444 174 T N -0.257 114.384 114.554 0.146 0.000 2.847 174 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 174 T C -0.246 174.519 174.700 0.108 0.000 0.984 174 T CA -0.551 61.637 62.100 0.146 0.000 0.988 174 T CB 0.386 69.343 68.868 0.148 0.000 1.040 174 T HN 0.204 nan 8.240 nan 0.000 0.528 175 D N 2.401 122.865 120.400 0.107 0.000 2.372 175 D HA 0.237 4.876 4.640 -0.000 0.000 0.243 175 D C -0.791 175.568 176.300 0.098 0.000 1.121 175 D CA -1.724 52.334 54.000 0.096 0.000 0.898 175 D CB 0.910 41.773 40.800 0.105 0.000 1.202 175 D HN 0.450 nan 8.370 nan 0.000 0.428 176 P HA -0.157 nan 4.420 nan 0.000 0.216 176 P C 0.080 177.437 177.300 0.095 0.000 1.153 176 P CA 1.102 64.250 63.100 0.080 0.000 0.848 176 P CB 0.753 32.491 31.700 0.063 0.000 0.787 177 Q N -0.740 119.123 119.800 0.105 0.000 2.345 177 Q HA 0.436 4.776 4.340 -0.000 0.000 0.275 177 Q C -2.858 173.232 176.000 0.149 0.000 1.063 177 Q CA -2.380 53.494 55.803 0.118 0.000 0.819 177 Q CB 2.411 31.210 28.738 0.101 0.000 1.356 177 Q HN -0.169 nan 8.270 nan 0.000 0.418 178 P HA -0.036 nan 4.420 nan 0.000 0.261 178 P C -0.637 176.831 177.300 0.281 0.000 1.183 178 P CA 0.245 63.501 63.100 0.260 0.000 0.761 178 P CB 0.332 32.165 31.700 0.221 0.000 0.785 191 A N 1.245 124.096 122.820 0.050 0.000 2.594 191 A HA 0.886 5.205 4.320 -0.000 0.000 0.295 191 A C -2.584 175.268 177.584 0.446 0.000 1.071 191 A CA -0.613 51.629 52.037 0.342 0.000 0.685 191 A CB 2.081 21.179 19.000 0.164 0.000 1.285 191 A HN 0.793 nan 8.150 nan 0.000 0.405 192 L N 0.539 122.007 121.223 0.410 0.000 2.482 192 L HA 0.769 5.109 4.340 -0.000 0.000 0.263 192 L C -0.215 176.749 176.870 0.157 0.000 0.957 192 L CA 0.170 55.175 54.840 0.275 0.000 0.836 192 L CB 2.113 44.341 42.059 0.281 0.000 1.324 192 L HN 0.938 nan 8.230 nan 0.000 0.406 193 S N 2.424 118.200 115.700 0.125 0.000 2.664 193 S HA 0.950 5.420 4.470 -0.000 0.000 0.304 193 S C -0.925 173.746 174.600 0.118 0.000 1.099 193 S CA -0.027 58.232 58.200 0.098 0.000 1.003 193 S CB 1.462 64.702 63.200 0.066 0.000 1.092 193 S HN 0.926 nan 8.310 nan 0.000 0.525 194 S N 0.729 116.521 115.700 0.154 0.000 2.558 194 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 194 S C -1.872 172.914 174.600 0.310 0.000 1.143 194 S CA -0.734 57.612 58.200 0.243 0.000 0.865 194 S CB 1.174 64.549 63.200 0.292 0.000 1.102 194 S HN 0.745 nan 8.310 nan 0.000 0.454 195 R N 1.052 121.697 120.500 0.240 0.000 2.803 195 R HA 0.820 5.160 4.340 -0.000 0.000 0.276 195 R C -1.592 174.575 176.300 -0.222 0.000 0.978 195 R CA -0.680 55.446 56.100 0.044 0.000 0.939 195 R CB 1.665 31.947 30.300 -0.030 0.000 1.179 195 R HN 0.470 nan 8.270 nan 0.000 0.472 196 L N 1.532 122.422 121.223 -0.554 0.000 2.563 196 L HA 0.444 4.784 4.340 -0.000 0.000 0.259 196 L C -1.307 175.211 176.870 -0.586 0.000 1.034 196 L CA -0.203 54.121 54.840 -0.859 0.000 0.899 196 L CB 1.077 42.033 42.059 -1.839 0.000 1.159 196 L HN 0.610 nan 8.230 nan 0.000 0.456 197 R N 4.279 124.563 120.500 -0.361 0.000 2.215 197 R HA 0.776 5.116 4.340 -0.000 0.000 0.337 197 R C -1.586 174.599 176.300 -0.191 0.000 1.010 197 R CA -0.348 55.594 56.100 -0.264 0.000 0.871 197 R CB 0.924 31.118 30.300 -0.177 0.000 1.134 197 R HN 0.461 nan 8.270 nan 0.000 0.477 198 V N 2.913 122.724 119.914 -0.172 0.000 2.919 198 V HA 0.393 4.513 4.120 -0.000 0.000 0.316 198 V C 0.216 176.316 176.094 0.010 0.000 1.077 198 V CA -0.872 61.411 62.300 -0.028 0.000 0.977 198 V CB 2.068 33.968 31.823 0.128 0.000 1.039 198 V HN 0.984 nan 8.190 nan 0.000 0.441 199 S N 1.806 117.550 115.700 0.073 0.000 2.617 199 S HA 0.436 4.906 4.470 -0.000 0.000 0.259 199 S C 1.330 176.031 174.600 0.167 0.000 1.301 199 S CA 0.161 58.412 58.200 0.086 0.000 0.984 199 S CB 0.993 64.239 63.200 0.078 0.000 0.954 199 S HN 1.230 nan 8.310 nan 0.000 0.572 200 A N 0.882 123.797 122.820 0.159 0.000 2.019 200 A HA -0.031 4.288 4.320 -0.000 0.000 0.219 200 A C 2.352 180.079 177.584 0.238 0.000 1.164 200 A CA 1.888 54.063 52.037 0.230 0.000 0.644 200 A CB -1.964 17.140 19.000 0.174 0.000 0.805 200 A HN 1.089 nan 8.150 nan 0.000 0.449 201 T N -3.058 111.615 114.554 0.199 0.000 2.759 201 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 201 T C 1.636 176.496 174.700 0.267 0.000 1.042 201 T CA 1.560 63.774 62.100 0.190 0.000 1.140 201 T CB -0.431 68.526 68.868 0.148 0.000 0.864 201 T HN 0.364 nan 8.240 nan 0.000 0.455 202 F N 0.322 120.372 119.950 0.167 0.000 2.387 202 F HA 0.272 4.799 4.527 -0.000 0.000 0.294 202 F C 2.098 178.092 175.800 0.324 0.000 1.093 202 F CA -0.698 57.423 58.000 0.202 0.000 1.420 202 F CB -0.400 38.722 39.000 0.204 0.000 1.086 202 F HN 0.317 nan 8.300 nan 0.000 0.531 203 W N 1.332 122.691 121.300 0.098 0.000 2.453 203 W HA -0.109 4.551 4.660 -0.000 0.000 0.289 203 W C 1.081 177.636 176.519 0.059 0.000 1.215 203 W CA 0.972 58.366 57.345 0.083 0.000 1.297 203 W CB -0.366 29.134 29.460 0.065 0.000 1.113 203 W HN 0.055 nan 8.180 nan 0.000 0.551 204 Q N 0.806 120.552 119.800 -0.091 0.000 2.431 204 Q HA -0.063 4.277 4.340 -0.000 0.000 0.210 204 Q C 0.132 176.032 176.000 -0.166 0.000 0.958 204 Q CA 0.122 55.799 55.803 -0.211 0.000 0.957 204 Q CB -0.343 28.383 28.738 -0.021 0.000 1.007 204 Q HN 0.007 nan 8.270 nan 0.000 0.511 205 N N 0.907 119.511 118.700 -0.160 0.000 2.500 205 N HA 0.109 4.849 4.740 -0.000 0.000 0.236 205 N C -2.208 173.215 175.510 -0.144 0.000 1.022 205 N CA -2.121 50.866 53.050 -0.105 0.000 0.935 205 N CB 1.350 39.816 38.487 -0.035 0.000 1.147 205 N HN -0.139 nan 8.380 nan 0.000 0.512 206 P HA -0.195 nan 4.420 nan 0.000 0.218 206 P C 0.489 177.792 177.300 0.006 0.000 1.147 206 P CA 1.427 64.471 63.100 -0.092 0.000 0.827 206 P CB 0.305 31.944 31.700 -0.101 0.000 0.778 207 R N -1.094 119.425 120.500 0.032 0.000 2.317 207 R HA 0.087 4.426 4.340 -0.000 0.000 0.208 207 R C -0.044 176.427 176.300 0.285 0.000 0.914 207 R CA -0.070 56.123 56.100 0.154 0.000 1.060 207 R CB -1.588 28.759 30.300 0.077 0.000 1.015 207 R HN 0.294 nan 8.270 nan 0.000 0.498 208 N N 0.417 119.140 118.700 0.039 0.000 2.421 208 N HA 0.073 4.813 4.740 -0.000 0.000 0.285 208 N C -1.232 173.911 175.510 -0.613 0.000 1.027 208 N CA -0.798 52.086 53.050 -0.277 0.000 0.918 208 N CB 0.827 38.989 38.487 -0.541 0.000 1.152 208 N HN 0.253 nan 8.380 nan 0.000 0.485 209 H N 2.124 120.587 119.070 -1.012 0.000 2.466 209 H HA 0.405 4.961 4.556 -0.000 0.000 0.338 209 H C -1.332 173.498 175.328 -0.829 0.000 1.091 209 H CA -0.838 54.407 56.048 -1.339 0.000 1.207 209 H CB 0.628 29.146 29.762 -2.074 0.000 1.466 209 H HN 0.451 nan 8.280 nan 0.000 0.493 210 F N 3.511 123.082 119.950 -0.631 0.000 2.443 210 F HA 0.479 5.006 4.527 -0.000 0.000 0.335 210 F C 0.496 176.008 175.800 -0.480 0.000 1.104 210 F CA -0.809 56.994 58.000 -0.328 0.000 1.013 210 F CB 1.514 40.566 39.000 0.086 0.000 1.136 210 F HN 0.383 nan 8.300 nan 0.000 0.470 211 R N 1.548 122.011 120.500 -0.062 0.000 2.575 211 R HA 0.583 4.923 4.340 -0.000 0.000 0.293 211 R C -1.802 174.481 176.300 -0.028 0.000 0.983 211 R CA -0.554 55.497 56.100 -0.082 0.000 0.887 211 R CB 1.727 31.940 30.300 -0.146 0.000 1.184 211 R HN 0.876 nan 8.270 nan 0.000 0.445 212 c N 4.902 123.359 118.600 -0.239 0.000 2.225 212 c HA 0.330 4.900 4.570 -0.000 0.000 0.323 212 c C -0.017 173.891 174.090 -0.303 0.000 1.164 212 c CA -0.290 55.710 56.329 -0.550 0.000 1.565 212 c CB 0.271 42.288 42.510 -0.822 0.000 2.124 212 c HN 0.821 nan 8.230 nan 0.000 0.461 213 Q N 3.687 123.379 119.800 -0.181 0.000 2.235 213 Q HA 0.651 4.991 4.340 -0.000 0.000 0.250 213 Q C -1.266 174.664 176.000 -0.117 0.000 0.909 213 Q CA -0.250 55.468 55.803 -0.141 0.000 0.910 213 Q CB 1.355 30.006 28.738 -0.144 0.000 1.223 213 Q HN 0.657 nan 8.270 nan 0.000 0.432 214 V N 4.004 123.838 119.914 -0.134 0.000 2.488 214 V HA 0.147 4.267 4.120 -0.000 0.000 0.293 214 V C -0.914 175.102 176.094 -0.130 0.000 1.027 214 V CA -0.740 61.476 62.300 -0.139 0.000 0.862 214 V CB 1.667 33.371 31.823 -0.199 0.000 1.008 214 V HN 0.766 nan 8.190 nan 0.000 0.428 215 Q N 4.078 123.805 119.800 -0.121 0.000 2.314 215 Q HA 0.443 4.783 4.340 -0.000 0.000 0.257 215 Q C -1.223 174.578 176.000 -0.332 0.000 0.975 215 Q CA 0.039 55.712 55.803 -0.218 0.000 0.933 215 Q CB 0.933 29.557 28.738 -0.190 0.000 1.195 215 Q HN 0.563 nan 8.270 nan 0.000 0.426 216 F N 4.439 124.090 119.950 -0.498 0.000 2.422 216 F HA 0.486 5.013 4.527 -0.000 0.000 0.333 216 F C -1.520 173.905 175.800 -0.625 0.000 1.095 216 F CA -0.967 56.764 58.000 -0.448 0.000 1.038 216 F CB 0.872 39.734 39.000 -0.231 0.000 1.156 216 F HN 0.520 nan 8.300 nan 0.000 0.483 217 Y N 4.370 123.986 120.300 -1.141 0.000 2.345 217 Y HA 0.607 5.157 4.550 -0.000 0.000 0.331 217 Y C 0.510 175.718 175.900 -1.154 0.000 0.959 217 Y CA -0.384 57.215 58.100 -0.834 0.000 1.204 217 Y CB 1.372 39.510 38.460 -0.536 0.000 1.135 217 Y HN 0.759 nan 8.280 nan 0.000 0.477 218 G N 1.454 109.876 108.800 -0.630 0.000 3.291 218 G HA2 0.396 4.356 3.960 -0.000 0.000 0.173 218 G HA3 0.396 4.356 3.960 -0.000 0.000 0.173 218 G C -0.647 174.216 174.900 -0.062 0.000 1.099 218 G CA -0.864 44.035 45.100 -0.335 0.000 0.794 218 G HN 0.380 nan 8.290 nan 0.000 0.651 231 K N 0.494 120.926 120.400 0.053 0.000 2.862 231 K HA 0.319 4.639 4.320 -0.000 0.000 0.229 231 K C -2.178 174.471 176.600 0.081 0.000 1.107 231 K CA -0.751 55.571 56.287 0.058 0.000 1.222 231 K CB -0.569 31.959 32.500 0.048 0.000 1.067 231 K HN 0.339 nan 8.250 nan 0.000 0.464 232 P HA 0.089 nan 4.420 nan 0.000 0.214 232 P C -0.313 177.110 177.300 0.204 0.000 1.826 232 P CA -0.329 62.871 63.100 0.166 0.000 0.977 232 P CB 0.178 31.992 31.700 0.190 0.000 1.930 233 V N 1.365 121.358 119.914 0.131 0.000 3.484 233 V HA 0.001 4.121 4.120 -0.000 0.000 0.304 233 V C 1.512 177.670 176.094 0.108 0.000 1.116 233 V CA 0.237 62.591 62.300 0.091 0.000 1.187 233 V CB -0.253 31.603 31.823 0.055 0.000 1.062 233 V HN 0.476 nan 8.190 nan 0.000 0.489 234 T N 2.038 116.597 114.554 0.009 0.000 2.908 234 T HA 0.352 4.702 4.350 -0.000 0.000 0.301 234 T C -0.403 174.288 174.700 -0.014 0.000 1.019 234 T CA -0.263 61.782 62.100 -0.092 0.000 1.152 234 T CB 0.304 69.095 68.868 -0.129 0.000 0.966 234 T HN 0.715 nan 8.240 nan 0.000 0.540 235 Q N 1.259 121.076 119.800 0.028 0.000 2.683 235 Q HA 0.658 4.998 4.340 -0.000 0.000 0.302 235 Q C -0.752 175.218 176.000 -0.050 0.000 1.042 235 Q CA -1.314 54.498 55.803 0.017 0.000 0.773 235 Q CB 1.892 30.675 28.738 0.074 0.000 1.508 235 Q HN 0.774 nan 8.270 nan 0.000 0.459 236 I N -0.810 119.723 120.570 -0.062 0.000 2.521 236 I HA 0.423 4.593 4.170 -0.000 0.000 0.277 236 I C -0.930 175.130 176.117 -0.094 0.000 1.054 236 I CA -0.853 60.389 61.300 -0.097 0.000 1.117 236 I CB 0.531 38.462 38.000 -0.115 0.000 1.217 236 I HN 0.247 nan 8.210 nan 0.000 0.469 237 V N 5.083 124.937 119.914 -0.100 0.000 2.350 237 V HA 0.524 4.644 4.120 -0.000 0.000 0.276 237 V C 0.658 176.679 176.094 -0.122 0.000 1.028 237 V CA 0.112 62.350 62.300 -0.103 0.000 0.860 237 V CB 1.191 32.949 31.823 -0.109 0.000 0.990 237 V HN 0.847 nan 8.190 nan 0.000 0.453 238 S N 2.911 118.544 115.700 -0.113 0.000 2.726 238 S HA 0.969 5.439 4.470 -0.000 0.000 0.308 238 S C -0.094 174.451 174.600 -0.092 0.000 1.115 238 S CA -0.421 57.706 58.200 -0.123 0.000 0.965 238 S CB 2.115 65.234 63.200 -0.134 0.000 1.145 238 S HN 1.075 nan 8.310 nan 0.000 0.532 239 A N 0.761 123.525 122.820 -0.093 0.000 2.556 239 A HA 0.847 5.167 4.320 -0.000 0.000 0.294 239 A C -1.054 176.525 177.584 -0.008 0.000 1.091 239 A CA -0.789 51.215 52.037 -0.055 0.000 0.704 239 A CB 1.512 20.462 19.000 -0.083 0.000 1.300 239 A HN 0.899 nan 8.150 nan 0.000 0.406 240 E N -0.515 119.721 120.200 0.061 0.000 2.456 240 E HA 0.820 5.170 4.350 -0.000 0.000 0.278 240 E C -0.863 175.858 176.600 0.203 0.000 1.034 240 E CA -0.779 55.712 56.400 0.151 0.000 0.846 240 E CB 1.844 31.732 29.700 0.313 0.000 1.460 240 E HN 2.019 nan 8.360 nan 0.000 0.463 241 A N 0.055 123.043 122.820 0.280 0.000 2.590 241 A HA 0.498 4.818 4.320 -0.000 0.000 0.296 241 A C -2.354 175.451 177.584 0.369 0.000 1.050 241 A CA -0.881 51.382 52.037 0.378 0.000 0.697 241 A CB 0.529 19.799 19.000 0.450 0.000 1.277 241 A HN 0.538 nan 8.150 nan 0.000 0.411 242 W N 0.718 122.169 121.300 0.251 0.000 2.516 242 W HA 0.549 5.209 4.660 -0.000 0.000 0.343 242 W C 1.018 177.423 176.519 -0.191 0.000 1.094 242 W CA 0.369 57.750 57.345 0.061 0.000 1.250 242 W CB 1.700 31.142 29.460 -0.029 0.000 1.308 242 W HN 1.138 nan 8.180 nan 0.000 0.588 243 G N 3.314 112.037 108.800 -0.128 0.000 2.272 243 G HA2 0.059 4.019 3.960 -0.000 0.000 0.274 243 G HA3 0.059 4.019 3.960 -0.000 0.000 0.274 243 G C 0.232 174.741 174.900 -0.650 0.000 1.136 243 G CA -0.478 44.222 45.100 -0.666 0.000 1.098 243 G HN 0.490 nan 8.290 nan 0.000 0.425 244 R N 1.869 121.772 120.500 -0.996 0.000 2.863 244 R HA 0.308 4.648 4.340 -0.000 0.000 0.273 244 R C 1.570 177.661 176.300 -0.348 0.000 1.057 244 R CA 0.303 56.128 56.100 -0.459 0.000 1.191 244 R CB 0.427 30.583 30.300 -0.241 0.000 1.104 244 R HN 0.443 nan 8.270 nan 0.000 0.519 245 A N 1.742 124.458 122.820 -0.173 0.000 1.984 245 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 245 A C 0.260 177.806 177.584 -0.063 0.000 1.173 245 A CA 0.421 52.390 52.037 -0.113 0.000 0.673 245 A CB -0.227 18.727 19.000 -0.078 0.000 0.830 245 A HN 0.814 nan 8.150 nan 0.000 0.453 246 D N 0.000 120.382 120.400 -0.030 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 54.011 54.000 0.019 0.000 0.868 246 D CB 0.000 40.836 40.800 0.060 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683