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 2q0s_1_H DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDX LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIML GTNDTKAYFR DATA SEQUENCE RTPLDIALGM SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPMPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFMKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.488 177.584 -0.160 0.000 1.274 2 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 2 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 3 K N 1.150 121.398 120.400 -0.254 0.000 2.218 3 K HA 0.470 4.790 4.320 -0.000 0.000 0.276 3 K C -0.272 176.330 176.600 0.002 0.000 1.022 3 K CA -0.181 56.029 56.287 -0.130 0.000 0.946 3 K CB 1.025 33.436 32.500 -0.148 0.000 1.000 3 K HN 0.610 nan 8.250 nan 0.000 0.468 4 R N 2.496 123.002 120.500 0.011 0.000 2.338 4 R HA 0.376 4.716 4.340 -0.000 0.000 0.317 4 R C -0.556 175.774 176.300 0.050 0.000 0.968 4 R CA -0.654 55.459 56.100 0.022 0.000 0.849 4 R CB 0.848 31.132 30.300 -0.025 0.000 1.128 4 R HN 0.372 nan 8.270 nan 0.000 0.448 5 I N 5.018 125.627 120.570 0.065 0.000 2.411 5 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 5 I C -0.667 175.475 176.117 0.043 0.000 1.012 5 I CA -0.962 60.382 61.300 0.073 0.000 1.119 5 I CB 1.255 39.312 38.000 0.095 0.000 1.261 5 I HN 0.437 nan 8.210 nan 0.000 0.448 6 L N 7.258 128.510 121.223 0.049 0.000 2.265 6 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 6 L C -0.457 176.493 176.870 0.132 0.000 1.058 6 L CA 0.215 55.088 54.840 0.055 0.000 0.809 6 L CB 0.898 42.993 42.059 0.060 0.000 1.179 6 L HN 0.636 nan 8.230 nan 0.000 0.429 7 C N 5.988 125.367 119.300 0.132 0.000 2.203 7 C HA 0.360 4.820 4.460 -0.000 0.000 0.325 7 C C -0.194 174.946 174.990 0.251 0.000 1.156 7 C CA -0.755 58.383 59.018 0.199 0.000 1.597 7 C CB -1.241 26.543 27.740 0.074 0.000 2.148 7 C HN 0.665 nan 8.230 nan 0.000 0.472 8 F N 3.145 123.184 119.950 0.148 0.000 2.404 8 F HA 0.731 5.258 4.527 0.000 0.000 0.354 8 F C 0.592 176.490 175.800 0.165 0.000 1.122 8 F CA 0.436 58.522 58.000 0.144 0.000 1.080 8 F CB 0.609 39.693 39.000 0.139 0.000 1.131 8 F HN 0.683 nan 8.300 nan 0.000 0.471 9 G N 4.140 112.757 108.800 -0.306 0.000 2.570 9 G HA2 0.400 4.360 3.960 -0.000 0.000 0.310 9 G HA3 0.400 4.360 3.960 -0.000 0.000 0.310 9 G C -1.935 172.841 174.900 -0.206 0.000 1.266 9 G CA -0.595 44.420 45.100 -0.141 0.000 0.825 9 G HN 0.582 nan 8.290 nan 0.000 0.483 13 T N -0.692 114.041 114.554 0.298 0.000 2.939 13 T HA -0.113 4.237 4.350 -0.000 0.000 0.254 13 T C 1.170 175.860 174.700 -0.016 0.000 1.041 13 T CA 1.409 63.586 62.100 0.128 0.000 1.142 13 T CB -0.126 68.839 68.868 0.163 0.000 0.874 13 T HN 0.419 nan 8.240 nan 0.000 0.452 14 W N 2.094 123.370 121.300 -0.041 0.000 2.338 14 W HA 0.023 4.682 4.660 -0.000 0.000 0.304 14 W C 1.275 177.804 176.519 0.017 0.000 1.212 14 W CA 1.612 58.943 57.345 -0.023 0.000 1.264 14 W CB -0.306 29.175 29.460 0.035 0.000 1.142 14 W HN 0.380 nan 8.180 nan 0.000 0.512 15 G N -1.032 107.883 108.800 0.191 0.000 2.455 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.169 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.169 15 G C -0.465 174.576 174.900 0.235 0.000 1.074 15 G CA -0.445 44.758 45.100 0.173 0.000 0.796 15 G HN 0.301 nan 8.290 nan 0.000 0.489 16 W N 1.725 123.169 121.300 0.241 0.000 2.308 16 W HA 0.478 5.138 4.660 -0.000 0.000 0.324 16 W C -0.133 176.280 176.519 -0.177 0.000 1.387 16 W CA -0.342 57.061 57.345 0.096 0.000 1.250 16 W CB 1.002 30.377 29.460 -0.142 0.000 1.257 16 W HN 0.214 nan 8.180 nan 0.000 0.554 17 V N 10.343 130.012 119.914 -0.409 0.000 2.427 17 V HA 0.061 4.181 4.120 -0.000 0.000 0.268 17 V C -1.555 174.498 176.094 -0.068 0.000 1.046 17 V CA -1.452 60.485 62.300 -0.605 0.000 0.970 17 V CB 0.661 32.008 31.823 -0.792 0.000 1.001 17 V HN 0.377 nan 8.190 nan 0.000 0.476 18 P HA 0.237 nan 4.420 nan 0.000 0.271 18 P C -0.702 176.737 177.300 0.232 0.000 1.216 18 P CA 0.137 63.462 63.100 0.374 0.000 0.771 18 P CB 0.944 32.872 31.700 0.379 0.000 0.864 19 V N -0.132 119.959 119.914 0.294 0.000 2.876 19 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 19 V C 1.078 177.330 176.094 0.263 0.000 1.085 19 V CA -0.661 61.761 62.300 0.205 0.000 0.945 19 V CB 2.258 34.150 31.823 0.116 0.000 1.017 19 V HN 0.355 nan 8.190 nan 0.000 0.428 20 E N 1.783 122.104 120.200 0.202 0.000 2.204 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 20 E C 0.928 177.692 176.600 0.273 0.000 0.989 20 E CA 1.835 58.367 56.400 0.219 0.000 0.824 20 E CB 0.121 29.911 29.700 0.150 0.000 0.756 20 E HN 1.066 nan 8.360 nan 0.000 0.477 21 D N -0.993 119.544 120.400 0.228 0.000 2.336 21 D HA 0.088 4.728 4.640 -0.000 0.000 0.228 21 D C 1.263 177.681 176.300 0.197 0.000 1.120 21 D CA 0.656 54.814 54.000 0.263 0.000 0.839 21 D CB 0.335 41.227 40.800 0.155 0.000 0.932 21 D HN 0.170 nan 8.370 nan 0.000 0.509 22 G N 0.017 108.942 108.800 0.209 0.000 4.526 22 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 22 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 22 G C 0.393 175.418 174.900 0.209 0.000 1.428 22 G CA 0.457 45.565 45.100 0.014 0.000 0.928 22 G HN 1.238 nan 8.290 nan 0.000 0.639 23 A N 0.383 123.228 122.820 0.043 0.000 2.610 23 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 23 A C -2.722 174.848 177.584 -0.023 0.000 1.086 23 A CA 0.112 52.198 52.037 0.081 0.000 0.677 23 A CB 1.068 20.159 19.000 0.151 0.000 1.278 23 A HN 0.838 nan 8.150 nan 0.000 0.414 24 P HA 0.617 nan 4.420 nan 0.000 0.276 24 P C -0.252 176.915 177.300 -0.223 0.000 1.261 24 P CA 0.073 63.090 63.100 -0.138 0.000 0.800 24 P CB 1.631 33.260 31.700 -0.118 0.000 1.066 25 T N -1.883 112.416 114.554 -0.425 0.000 2.618 25 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 25 T C -1.153 173.330 174.700 -0.360 0.000 1.027 25 T CA -0.573 61.244 62.100 -0.472 0.000 1.063 25 T CB 1.354 69.729 68.868 -0.823 0.000 1.440 25 T HN 0.682 nan 8.240 nan 0.000 0.505 26 E N 0.418 120.419 120.200 -0.331 0.000 2.431 26 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 26 E C -0.944 175.482 176.600 -0.290 0.000 0.953 26 E CA -1.073 55.214 56.400 -0.188 0.000 0.810 26 E CB 1.679 31.271 29.700 -0.180 0.000 1.369 26 E HN 0.506 nan 8.360 nan 0.000 0.440 27 R N 0.453 120.713 120.500 -0.399 0.000 2.349 27 R HA 0.320 4.660 4.340 -0.000 0.000 0.299 27 R C -0.682 175.354 176.300 -0.440 0.000 1.027 27 R CA -0.579 55.059 56.100 -0.771 0.000 0.958 27 R CB 0.517 30.196 30.300 -1.035 0.000 1.047 27 R HN 0.341 nan 8.270 nan 0.000 0.468 28 F N 2.016 121.768 119.950 -0.330 0.000 2.595 28 F HA 0.050 4.577 4.527 -0.000 0.000 0.359 28 F C 1.167 176.843 175.800 -0.206 0.000 1.147 28 F CA 0.646 58.534 58.000 -0.187 0.000 1.341 28 F CB 0.367 39.302 39.000 -0.109 0.000 1.104 28 F HN 0.588 nan 8.300 nan 0.000 0.603 29 A N 5.170 128.050 122.820 0.099 0.000 2.507 29 A HA 0.185 4.505 4.320 -0.000 0.000 0.235 29 A C -1.419 176.150 177.584 -0.025 0.000 1.070 29 A CA -0.993 51.047 52.037 0.006 0.000 0.768 29 A CB -0.398 18.617 19.000 0.025 0.000 1.011 29 A HN 0.589 nan 8.150 nan 0.000 0.502 30 P HA -0.120 nan 4.420 nan 0.000 0.219 30 P C 0.246 177.512 177.300 -0.058 0.000 1.146 30 P CA 1.385 64.442 63.100 -0.071 0.000 0.808 30 P CB 0.103 31.767 31.700 -0.061 0.000 0.779 31 D N -1.827 118.551 120.400 -0.037 0.000 2.349 31 D HA 0.047 4.687 4.640 -0.000 0.000 0.214 31 D C 1.566 177.845 176.300 -0.036 0.000 1.063 31 D CA 0.226 54.207 54.000 -0.032 0.000 0.847 31 D CB 0.307 41.096 40.800 -0.020 0.000 0.933 31 D HN 0.064 nan 8.370 nan 0.000 0.513 32 V N 0.587 120.475 119.914 -0.043 0.000 2.908 32 V HA 0.028 4.148 4.120 -0.000 0.000 0.240 32 V C 1.081 177.077 176.094 -0.164 0.000 1.117 32 V CA -0.045 62.203 62.300 -0.086 0.000 1.133 32 V CB 0.060 31.856 31.823 -0.045 0.000 0.857 32 V HN 0.161 nan 8.190 nan 0.000 0.478 33 R N 2.000 122.429 120.500 -0.118 0.000 2.698 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.266 33 R C 1.393 177.652 176.300 -0.067 0.000 1.026 33 R CA 0.275 56.303 56.100 -0.120 0.000 1.102 33 R CB 0.199 30.430 30.300 -0.114 0.000 0.978 33 R HN 0.675 nan 8.270 nan 0.000 0.436 34 W N 2.983 124.271 121.300 -0.020 0.000 2.374 34 W HA -0.206 4.454 4.660 -0.000 0.000 0.288 34 W C 1.025 177.540 176.519 -0.007 0.000 1.218 34 W CA 1.238 58.577 57.345 -0.009 0.000 1.245 34 W CB -1.132 28.356 29.460 0.047 0.000 1.126 34 W HN 0.726 nan 8.180 nan 0.000 0.545 35 T N -0.848 113.371 114.554 -0.558 0.000 2.788 35 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 35 T C 2.134 176.741 174.700 -0.155 0.000 1.044 35 T CA 1.778 63.596 62.100 -0.469 0.000 1.139 35 T CB -1.193 67.286 68.868 -0.648 0.000 0.867 35 T HN 0.224 nan 8.240 nan 0.000 0.454 36 G N 0.807 109.526 108.800 -0.134 0.000 2.403 36 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 36 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 36 G C 1.626 176.512 174.900 -0.023 0.000 1.154 36 G CA 0.660 45.718 45.100 -0.070 0.000 0.784 36 G HN 0.474 nan 8.290 nan 0.000 0.538 37 V N 0.896 120.814 119.914 0.006 0.000 2.295 37 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 37 V C 2.676 178.787 176.094 0.029 0.000 1.049 37 V CA 1.648 63.962 62.300 0.024 0.000 1.024 37 V CB -0.512 31.340 31.823 0.048 0.000 0.648 37 V HN 0.364 nan 8.190 nan 0.000 0.447 38 L N 1.066 122.335 121.223 0.077 0.000 2.012 38 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 38 L C 2.463 179.328 176.870 -0.010 0.000 1.073 38 L CA 2.541 57.413 54.840 0.053 0.000 0.748 38 L CB -1.040 41.115 42.059 0.160 0.000 0.891 38 L HN 0.229 nan 8.230 nan 0.000 0.431 39 A N -1.164 121.654 122.820 -0.002 0.000 1.908 39 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 39 A C 2.325 179.911 177.584 0.003 0.000 1.181 39 A CA 1.875 53.912 52.037 0.000 0.000 0.627 39 A CB -0.791 18.206 19.000 -0.004 0.000 0.818 39 A HN 0.662 nan 8.150 nan 0.000 0.445 40 Q N -0.902 118.896 119.800 -0.004 0.000 2.119 40 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 40 Q C 2.080 178.076 176.000 -0.007 0.000 0.972 40 Q CA 1.512 57.314 55.803 -0.001 0.000 0.847 40 Q CB -0.234 28.500 28.738 -0.006 0.000 0.903 40 Q HN 0.680 nan 8.270 nan 0.000 0.433 41 Q N 0.188 119.974 119.800 -0.023 0.000 2.079 41 Q HA -0.062 4.277 4.340 -0.000 0.000 0.200 41 Q C 2.327 178.291 176.000 -0.060 0.000 0.974 41 Q CA 0.901 56.679 55.803 -0.042 0.000 0.840 41 Q CB -0.174 28.528 28.738 -0.059 0.000 0.898 41 Q HN 0.403 nan 8.270 nan 0.000 0.430 42 L N -0.530 120.636 121.223 -0.094 0.000 2.109 42 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 42 L C 1.306 178.233 176.870 0.095 0.000 1.086 42 L CA 0.755 55.499 54.840 -0.160 0.000 0.760 42 L CB -0.607 41.208 42.059 -0.405 0.000 0.910 42 L HN 0.338 nan 8.230 nan 0.000 0.437 43 G N -0.770 108.089 108.800 0.099 0.000 2.693 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 43 G C 0.548 175.553 174.900 0.175 0.000 1.354 43 G CA -0.088 45.086 45.100 0.123 0.000 0.873 43 G HN 0.296 nan 8.290 nan 0.000 0.562 44 A N -1.212 121.671 122.820 0.106 0.000 2.168 44 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 44 A C 1.711 179.305 177.584 0.018 0.000 1.152 44 A CA 2.112 54.185 52.037 0.059 0.000 0.716 44 A CB -0.200 18.816 19.000 0.027 0.000 0.794 44 A HN 0.601 nan 8.150 nan 0.000 0.465 45 D N -1.123 119.275 120.400 -0.004 0.000 2.349 45 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 45 D C -0.562 175.382 176.300 -0.593 0.000 1.029 45 D CA 0.572 54.408 54.000 -0.274 0.000 0.879 45 D CB -0.043 40.535 40.800 -0.370 0.000 0.906 45 D HN 0.440 nan 8.370 nan 0.000 0.528 46 F N 0.085 120.029 119.950 -0.010 0.000 2.576 46 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 46 F C 0.240 176.032 175.800 -0.014 0.000 1.078 46 F CA -1.171 56.822 58.000 -0.011 0.000 0.921 46 F CB 2.191 41.186 39.000 -0.008 0.000 1.232 46 F HN -0.393 nan 8.300 nan 0.000 0.459 47 E N 1.993 122.284 120.200 0.152 0.000 2.216 47 E HA 0.573 4.923 4.350 -0.000 0.000 0.260 47 E C -1.877 174.761 176.600 0.063 0.000 0.880 47 E CA -0.574 55.870 56.400 0.074 0.000 0.765 47 E CB 1.814 31.529 29.700 0.025 0.000 1.174 47 E HN 0.461 nan 8.360 nan 0.000 0.417 48 V N 6.332 126.269 119.914 0.038 0.000 2.407 48 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 48 V C 0.123 176.195 176.094 -0.037 0.000 1.037 48 V CA -0.449 61.856 62.300 0.007 0.000 0.900 48 V CB 1.163 32.983 31.823 -0.006 0.000 0.983 48 V HN 0.648 nan 8.190 nan 0.000 0.459 49 I N 4.457 124.991 120.570 -0.061 0.000 2.330 49 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 49 I C 0.190 176.256 176.117 -0.085 0.000 1.001 49 I CA -0.334 60.893 61.300 -0.122 0.000 1.193 49 I CB 1.346 39.186 38.000 -0.265 0.000 1.345 49 I HN 0.606 nan 8.210 nan 0.000 0.461 50 E N 6.785 126.942 120.200 -0.072 0.000 2.089 50 E HA 0.201 4.550 4.350 -0.000 0.000 0.284 50 E C -0.562 176.058 176.600 0.033 0.000 1.023 50 E CA -0.204 56.162 56.400 -0.057 0.000 0.819 50 E CB 0.881 30.529 29.700 -0.087 0.000 1.076 50 E HN 0.411 nan 8.360 nan 0.000 0.396 51 E N 2.500 122.746 120.200 0.077 0.000 3.786 51 E HA 0.182 4.532 4.350 -0.000 0.000 0.215 51 E C -0.451 176.159 176.600 0.017 0.000 1.188 51 E CA -0.313 56.180 56.400 0.156 0.000 1.248 51 E CB 1.243 31.167 29.700 0.373 0.000 1.260 51 E HN 0.539 nan 8.360 nan 0.000 0.426 52 G N 1.289 110.113 108.800 0.040 0.000 2.335 52 G HA2 0.451 4.411 3.960 -0.000 0.000 0.314 52 G HA3 0.451 4.411 3.960 -0.000 0.000 0.314 52 G C -0.796 174.122 174.900 0.030 0.000 1.129 52 G CA -0.442 44.677 45.100 0.031 0.000 0.912 52 G HN 0.150 nan 8.290 nan 0.000 0.443 53 L N 2.709 123.848 121.223 -0.140 0.000 2.319 53 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 53 L C 0.366 177.136 176.870 -0.168 0.000 1.005 53 L CA -0.483 54.232 54.840 -0.209 0.000 0.828 53 L CB 1.544 43.432 42.059 -0.286 0.000 1.227 53 L HN 0.382 nan 8.230 nan 0.000 0.415 54 S N 4.294 119.859 115.700 -0.224 0.000 2.552 54 S HA 0.413 4.883 4.470 -0.000 0.000 0.289 54 S C 1.170 175.737 174.600 -0.056 0.000 1.304 54 S CA 0.428 58.570 58.200 -0.098 0.000 1.063 54 S CB 0.624 63.778 63.200 -0.077 0.000 0.848 54 S HN 1.539 nan 8.310 nan 0.000 0.499 55 A N 1.786 124.600 122.820 -0.010 0.000 3.383 55 A HA -0.226 4.094 4.320 -0.000 0.000 0.264 55 A C 0.722 178.320 177.584 0.023 0.000 1.154 55 A CA 1.219 53.277 52.037 0.035 0.000 1.179 55 A CB -1.820 17.225 19.000 0.075 0.000 1.133 55 A HN 0.802 nan 8.150 nan 0.000 0.933 56 R N 1.094 121.572 120.500 -0.037 0.000 2.570 56 R HA 0.367 4.707 4.340 -0.000 0.000 0.277 56 R C 0.783 177.057 176.300 -0.044 0.000 1.039 56 R CA 0.972 57.034 56.100 -0.063 0.000 1.065 56 R CB 0.283 30.487 30.300 -0.161 0.000 0.964 56 R HN 0.757 nan 8.270 nan 0.000 0.428 57 T N -0.063 114.459 114.554 -0.054 0.000 2.923 57 T HA 0.173 4.523 4.350 -0.000 0.000 0.281 57 T C 1.504 176.178 174.700 -0.043 0.000 0.995 57 T CA -0.198 61.840 62.100 -0.103 0.000 0.985 57 T CB 1.541 70.245 68.868 -0.272 0.000 1.114 57 T HN 0.719 nan 8.240 nan 0.000 0.548 58 T N -0.150 114.381 114.554 -0.038 0.000 2.614 58 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 58 T C 1.092 175.810 174.700 0.031 0.000 1.055 58 T CA 1.530 63.647 62.100 0.029 0.000 1.162 58 T CB -0.598 68.287 68.868 0.027 0.000 0.863 58 T HN 0.898 nan 8.240 nan 0.000 0.414 59 N N 0.073 118.757 118.700 -0.027 0.000 2.453 59 N HA 0.234 4.974 4.740 -0.000 0.000 0.267 59 N C -1.167 174.319 175.510 -0.040 0.000 1.482 59 N CA -0.569 52.478 53.050 -0.004 0.000 0.841 59 N CB -0.506 37.987 38.487 0.011 0.000 1.408 59 N HN 0.538 nan 8.380 nan 0.000 0.490 60 I N 0.902 121.406 120.570 -0.109 0.000 2.465 60 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 60 I C -0.961 175.135 176.117 -0.035 0.000 1.014 60 I CA -0.433 60.797 61.300 -0.117 0.000 1.093 60 I CB 1.469 39.303 38.000 -0.277 0.000 1.267 60 I HN -0.045 nan 8.210 nan 0.000 0.431 61 D N 5.893 126.335 120.400 0.070 0.000 2.424 61 D HA 0.051 4.691 4.640 -0.000 0.000 0.244 61 D C -0.544 175.927 176.300 0.285 0.000 1.134 61 D CA 0.400 54.481 54.000 0.136 0.000 0.881 61 D CB 0.697 41.567 40.800 0.116 0.000 1.191 61 D HN 0.420 nan 8.370 nan 0.000 0.445 62 D N 2.304 122.883 120.400 0.298 0.000 2.274 62 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 62 D C -1.594 174.827 176.300 0.201 0.000 1.104 62 D CA -1.972 52.270 54.000 0.404 0.000 0.840 62 D CB 1.753 42.788 40.800 0.391 0.000 1.100 62 D HN 0.037 nan 8.370 nan 0.000 0.477 63 P HA -0.097 nan 4.420 nan 0.000 0.225 63 P C 1.057 178.360 177.300 0.004 0.000 1.148 63 P CA 0.894 64.024 63.100 0.049 0.000 0.779 63 P CB 0.031 31.731 31.700 0.001 0.000 0.780 64 T N -5.049 109.498 114.554 -0.012 0.000 3.100 64 T HA 0.081 4.430 4.350 -0.000 0.000 0.253 64 T C 0.319 175.027 174.700 0.014 0.000 1.118 64 T CA 0.098 62.182 62.100 -0.027 0.000 1.058 64 T CB -0.164 68.667 68.868 -0.062 0.000 0.953 64 T HN -0.045 nan 8.240 nan 0.000 0.515 65 D N 0.829 121.258 120.400 0.048 0.000 2.614 65 D HA 0.209 4.849 4.640 -0.000 0.000 0.203 65 D C -2.648 173.689 176.300 0.062 0.000 1.312 65 D CA -1.460 52.569 54.000 0.048 0.000 0.889 65 D CB 2.191 43.023 40.800 0.052 0.000 1.615 65 D HN -0.119 nan 8.370 nan 0.000 0.567 66 P HA 0.096 nan 4.420 nan 0.000 0.245 66 P C 0.739 178.076 177.300 0.061 0.000 1.212 66 P CA 0.118 63.254 63.100 0.059 0.000 0.774 66 P CB 0.385 32.115 31.700 0.049 0.000 0.999 67 R N -0.429 120.099 120.500 0.047 0.000 2.310 67 R HA 0.244 4.584 4.340 -0.000 0.000 0.202 67 R C 1.695 178.002 176.300 0.011 0.000 0.933 67 R CA 0.246 56.365 56.100 0.032 0.000 1.054 67 R CB -0.151 30.150 30.300 0.002 0.000 0.985 67 R HN 0.254 nan 8.270 nan 0.000 0.489 68 L N 0.261 121.505 121.223 0.034 0.000 2.640 68 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 68 L C 0.449 177.333 176.870 0.025 0.000 1.123 68 L CA -0.258 54.593 54.840 0.019 0.000 0.900 68 L CB -0.023 42.075 42.059 0.066 0.000 1.146 68 L HN 0.061 nan 8.230 nan 0.000 0.484 69 N N 1.387 120.120 118.700 0.055 0.000 2.402 69 N HA 0.056 4.796 4.740 -0.000 0.000 0.252 69 N C 1.099 176.680 175.510 0.118 0.000 1.118 69 N CA 0.290 53.380 53.050 0.066 0.000 0.945 69 N CB 1.771 40.303 38.487 0.075 0.000 1.147 69 N HN 0.132 nan 8.380 nan 0.000 0.495 70 G N 3.166 112.041 108.800 0.126 0.000 2.446 70 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 70 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 70 G C 1.289 176.397 174.900 0.346 0.000 1.168 70 G CA 1.013 46.288 45.100 0.291 0.000 0.771 70 G HN 0.679 nan 8.290 nan 0.000 0.551 71 A N 0.502 123.441 122.820 0.198 0.000 2.015 71 A HA 0.086 4.406 4.320 -0.000 0.000 0.219 71 A C 2.638 180.297 177.584 0.126 0.000 1.163 71 A CA 2.040 54.157 52.037 0.132 0.000 0.646 71 A CB -0.392 18.655 19.000 0.078 0.000 0.806 71 A HN 0.302 nan 8.150 nan 0.000 0.448 72 S N -2.160 113.630 115.700 0.150 0.000 2.402 72 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 72 S C 1.697 176.410 174.600 0.187 0.000 1.021 72 S CA 1.403 59.688 58.200 0.141 0.000 0.974 72 S CB -0.368 62.916 63.200 0.139 0.000 0.800 72 S HN 0.764 nan 8.310 nan 0.000 0.484 73 Y N 0.788 121.154 120.300 0.111 0.000 2.479 73 Y HA 0.259 4.809 4.550 0.000 0.000 0.283 73 Y C 1.837 177.777 175.900 0.066 0.000 1.109 73 Y CA 0.083 58.259 58.100 0.127 0.000 1.239 73 Y CB -0.187 38.409 38.460 0.227 0.000 1.108 73 Y HN 0.130 nan 8.280 nan 0.000 0.548 74 L N 1.638 122.962 121.223 0.168 0.000 2.012 74 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 74 L C -0.990 175.785 176.870 -0.159 0.000 1.073 74 L CA 2.114 56.842 54.840 -0.186 0.000 0.748 74 L CB -1.584 40.195 42.059 -0.467 0.000 0.891 74 L HN 0.042 nan 8.230 nan 0.000 0.431 75 P HA -0.105 nan 4.420 nan 0.000 0.216 75 P C 1.811 179.048 177.300 -0.105 0.000 1.150 75 P CA 1.741 64.790 63.100 -0.085 0.000 0.837 75 P CB -0.022 31.649 31.700 -0.049 0.000 0.786 76 S N -1.324 114.291 115.700 -0.142 0.000 2.383 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 76 S C 2.094 176.553 174.600 -0.234 0.000 1.026 76 S CA 1.203 59.291 58.200 -0.187 0.000 0.981 76 S CB -1.445 61.609 63.200 -0.242 0.000 0.818 76 S HN 0.279 nan 8.310 nan 0.000 0.472 77 C N 1.735 120.874 119.300 -0.267 0.000 2.453 77 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 77 C C 2.433 177.401 174.990 -0.036 0.000 1.262 77 C CA 0.509 59.440 59.018 -0.146 0.000 1.718 77 C CB -1.555 26.204 27.740 0.032 0.000 2.031 77 C HN 0.562 nan 8.230 nan 0.000 0.480 78 L N 1.286 122.477 121.223 -0.053 0.000 2.012 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 78 L C 2.981 179.841 176.870 -0.016 0.000 1.073 78 L CA 1.886 56.719 54.840 -0.013 0.000 0.748 78 L CB -0.777 41.255 42.059 -0.045 0.000 0.891 78 L HN 0.435 nan 8.230 nan 0.000 0.431 79 A N -0.922 121.865 122.820 -0.055 0.000 2.015 79 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 79 A C 2.333 179.873 177.584 -0.073 0.000 1.163 79 A CA 1.968 53.979 52.037 -0.043 0.000 0.646 79 A CB -0.732 18.239 19.000 -0.047 0.000 0.806 79 A HN 0.386 nan 8.150 nan 0.000 0.448 80 T N -0.788 113.666 114.554 -0.166 0.000 2.746 80 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 80 T C 1.520 176.037 174.700 -0.305 0.000 1.039 80 T CA 1.527 63.447 62.100 -0.300 0.000 1.142 80 T CB -0.325 68.228 68.868 -0.525 0.000 0.866 80 T HN 0.628 nan 8.240 nan 0.000 0.444 81 H N 0.025 119.090 119.070 -0.008 0.000 2.586 81 H HA 0.360 4.916 4.556 -0.000 0.000 0.273 81 H C 0.606 175.908 175.328 -0.044 0.000 0.997 81 H CA -0.215 55.827 56.048 -0.010 0.000 1.177 81 H CB -0.197 29.570 29.762 0.009 0.000 1.471 81 H HN 0.299 nan 8.280 nan 0.000 0.538 82 L N 3.724 124.971 121.223 0.041 0.000 2.506 82 L HA 0.025 4.365 4.340 -0.000 0.000 0.281 82 L C -1.628 175.136 176.870 -0.177 0.000 1.228 82 L CA -1.286 53.517 54.840 -0.061 0.000 0.850 82 L CB 0.034 42.119 42.059 0.044 0.000 1.110 82 L HN -0.007 nan 8.230 nan 0.000 0.496 83 P HA 0.301 nan 4.420 nan 0.000 0.279 83 P C -1.066 176.070 177.300 -0.274 0.000 1.239 83 P CA -0.208 62.471 63.100 -0.702 0.000 0.789 83 P CB 1.205 32.197 31.700 -1.180 0.000 0.933 84 L N 2.109 123.233 121.223 -0.166 0.000 2.370 84 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 84 L C 0.969 177.816 176.870 -0.037 0.000 1.002 84 L CA -0.511 54.292 54.840 -0.062 0.000 0.818 84 L CB 2.412 44.465 42.059 -0.010 0.000 1.325 84 L HN 0.284 nan 8.230 nan 0.000 0.418 85 D N 1.230 121.627 120.400 -0.006 0.000 2.379 85 D HA 0.191 4.831 4.640 -0.000 0.000 0.218 85 D C -0.366 175.958 176.300 0.039 0.000 1.006 85 D CA 0.740 54.751 54.000 0.018 0.000 0.893 85 D CB 1.580 42.399 40.800 0.031 0.000 1.019 85 D HN 0.095 nan 8.370 nan 0.000 0.503 86 L N 0.790 122.042 121.223 0.049 0.000 2.505 86 L HA 0.323 4.663 4.340 -0.000 0.000 0.259 86 L C -1.788 175.119 176.870 0.061 0.000 0.952 86 L CA -0.720 54.153 54.840 0.055 0.000 0.840 86 L CB 2.439 44.537 42.059 0.065 0.000 1.358 86 L HN -0.345 nan 8.230 nan 0.000 0.409 87 V N 5.739 125.691 119.914 0.064 0.000 2.378 87 V HA 0.504 4.624 4.120 -0.000 0.000 0.288 87 V C 0.018 176.178 176.094 0.111 0.000 1.016 87 V CA -0.398 61.953 62.300 0.085 0.000 0.840 87 V CB 1.451 33.309 31.823 0.058 0.000 0.994 87 V HN 0.582 nan 8.190 nan 0.000 0.431 88 I N 6.140 126.802 120.570 0.154 0.000 2.315 88 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 88 I C -0.455 175.809 176.117 0.246 0.000 1.006 88 I CA -0.184 61.223 61.300 0.179 0.000 1.265 88 I CB 1.195 39.322 38.000 0.212 0.000 1.387 88 I HN 0.450 nan 8.210 nan 0.000 0.475 89 I N 7.322 128.022 120.570 0.217 0.000 2.382 89 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 89 I C -0.332 175.923 176.117 0.229 0.000 1.007 89 I CA -0.328 61.129 61.300 0.261 0.000 1.142 89 I CB 1.553 39.685 38.000 0.219 0.000 1.289 89 I HN 0.567 nan 8.210 nan 0.000 0.453 90 M N 8.429 128.182 119.600 0.254 0.000 2.018 90 M HA 0.593 5.073 4.480 -0.000 0.000 0.311 90 M C -1.868 174.556 176.300 0.206 0.000 0.928 90 M CA -0.208 55.234 55.300 0.237 0.000 0.911 90 M CB 0.816 33.561 32.600 0.242 0.000 1.447 90 M HN 0.548 nan 8.290 nan 0.000 0.407 91 L N 2.508 123.864 121.223 0.221 0.000 2.479 91 L HA 0.841 5.181 4.340 -0.000 0.000 0.255 91 L C 0.561 177.575 176.870 0.241 0.000 1.026 91 L CA -0.401 54.541 54.840 0.170 0.000 0.842 91 L CB 2.582 44.718 42.059 0.129 0.000 1.444 91 L HN 0.828 nan 8.230 nan 0.000 0.409 92 G N -0.730 108.159 108.800 0.148 0.000 2.480 92 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 92 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 92 G C 0.768 175.698 174.900 0.050 0.000 1.004 92 G CA 0.298 45.476 45.100 0.129 0.000 0.696 92 G HN 0.529 nan 8.290 nan 0.000 0.478 93 T N 1.607 116.188 114.554 0.045 0.000 2.684 93 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 93 T C 2.164 176.950 174.700 0.144 0.000 1.036 93 T CA 1.615 63.740 62.100 0.042 0.000 1.148 93 T CB -0.290 68.561 68.868 -0.029 0.000 0.863 93 T HN 0.402 nan 8.240 nan 0.000 0.436 94 N N 1.189 119.949 118.700 0.100 0.000 2.244 94 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 94 N C 1.332 176.863 175.510 0.035 0.000 1.016 94 N CA 1.169 54.279 53.050 0.100 0.000 0.866 94 N CB -0.333 38.198 38.487 0.073 0.000 0.980 94 N HN 0.453 nan 8.380 nan 0.000 0.430 95 D N -0.415 119.940 120.400 -0.076 0.000 2.263 95 D HA -0.103 4.536 4.640 -0.000 0.000 0.208 95 D C 1.775 178.063 176.300 -0.020 0.000 0.971 95 D CA 1.060 54.937 54.000 -0.205 0.000 0.867 95 D CB -0.257 40.439 40.800 -0.173 0.000 0.929 95 D HN 0.388 nan 8.370 nan 0.000 0.492 96 T N -2.187 112.390 114.554 0.039 0.000 3.148 96 T HA 0.040 4.390 4.350 -0.000 0.000 0.253 96 T C 0.709 175.416 174.700 0.012 0.000 1.134 96 T CA -0.294 61.838 62.100 0.053 0.000 1.051 96 T CB -0.104 68.815 68.868 0.084 0.000 0.959 96 T HN -0.084 nan 8.240 nan 0.000 0.525 97 K N 0.891 121.212 120.400 -0.132 0.000 2.436 97 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 97 K C 1.539 177.893 176.600 -0.411 0.000 0.999 97 K CA 0.077 56.060 56.287 -0.506 0.000 0.980 97 K CB 0.564 32.503 32.500 -0.936 0.000 0.919 97 K HN 0.206 nan 8.250 nan 0.000 0.484 98 A N 3.232 125.864 122.820 -0.313 0.000 1.940 98 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 98 A C 1.888 179.389 177.584 -0.138 0.000 1.176 98 A CA 1.561 53.504 52.037 -0.156 0.000 0.631 98 A CB -0.834 18.109 19.000 -0.094 0.000 0.814 98 A HN 0.887 nan 8.150 nan 0.000 0.446 99 Y N -3.339 116.802 120.300 -0.266 0.000 2.421 99 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 99 Y C 1.738 177.481 175.900 -0.262 0.000 1.136 99 Y CA 0.713 58.638 58.100 -0.291 0.000 1.255 99 Y CB -0.908 37.318 38.460 -0.390 0.000 0.991 99 Y HN 0.202 nan 8.280 nan 0.000 0.552 100 F N 0.771 120.574 119.950 -0.244 0.000 2.456 100 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 100 F C 0.977 176.736 175.800 -0.068 0.000 1.104 100 F CA 0.678 58.595 58.000 -0.139 0.000 1.435 100 F CB -0.138 38.728 39.000 -0.223 0.000 1.078 100 F HN -0.139 nan 8.300 nan 0.000 0.546 101 R N 0.570 121.115 120.500 0.074 0.000 3.516 101 R HA -0.198 4.142 4.340 -0.000 0.000 0.271 101 R C -0.383 175.947 176.300 0.050 0.000 1.098 101 R CA 0.253 56.382 56.100 0.047 0.000 0.732 101 R CB -1.823 28.503 30.300 0.044 0.000 1.152 101 R HN 0.288 nan 8.270 nan 0.000 0.455 102 R N 0.541 121.072 120.500 0.052 0.000 2.428 102 R HA 0.263 4.603 4.340 -0.000 0.000 0.294 102 R C 0.738 177.042 176.300 0.005 0.000 1.000 102 R CA -0.027 56.087 56.100 0.024 0.000 0.960 102 R CB 1.307 31.608 30.300 0.002 0.000 1.076 102 R HN 0.195 nan 8.270 nan 0.000 0.475 103 T N -0.442 114.112 114.554 -0.001 0.000 2.874 103 T HA 0.224 4.574 4.350 -0.000 0.000 0.281 103 T C -1.888 172.804 174.700 -0.013 0.000 0.994 103 T CA -1.819 60.276 62.100 -0.009 0.000 1.015 103 T CB 1.402 70.264 68.868 -0.011 0.000 1.028 103 T HN 0.233 nan 8.240 nan 0.000 0.523 104 P HA -0.091 nan 4.420 nan 0.000 0.216 104 P C 1.685 178.983 177.300 -0.004 0.000 1.150 104 P CA 0.410 63.492 63.100 -0.031 0.000 0.843 104 P CB -0.071 31.595 31.700 -0.056 0.000 0.787 105 L N 0.062 121.279 121.223 -0.010 0.000 2.012 105 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 105 L C 1.607 178.481 176.870 0.006 0.000 1.073 105 L CA 2.123 56.959 54.840 -0.005 0.000 0.748 105 L CB -1.437 40.609 42.059 -0.022 0.000 0.891 105 L HN -0.128 nan 8.230 nan 0.000 0.431 106 D N -0.147 120.254 120.400 0.001 0.000 2.123 106 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 106 D C 2.295 178.602 176.300 0.012 0.000 0.992 106 D CA 2.099 56.099 54.000 -0.000 0.000 0.833 106 D CB -0.166 40.630 40.800 -0.006 0.000 0.954 106 D HN 0.492 nan 8.370 nan 0.000 0.455 107 I N 1.049 121.637 120.570 0.031 0.000 2.252 107 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 107 I C 2.525 178.746 176.117 0.173 0.000 1.102 107 I CA 0.850 62.196 61.300 0.077 0.000 1.385 107 I CB -0.262 37.783 38.000 0.074 0.000 1.064 107 I HN -0.095 nan 8.210 nan 0.000 0.414 108 A N 1.118 124.064 122.820 0.209 0.000 1.940 108 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 108 A C 2.305 179.917 177.584 0.045 0.000 1.176 108 A CA 1.454 53.614 52.037 0.205 0.000 0.631 108 A CB -0.835 18.273 19.000 0.179 0.000 0.814 108 A HN 0.394 nan 8.150 nan 0.000 0.446 109 L N -0.852 120.386 121.223 0.025 0.000 2.093 109 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 109 L C 2.805 179.674 176.870 -0.002 0.000 1.085 109 L CA 0.968 55.806 54.840 -0.003 0.000 0.755 109 L CB -0.693 41.360 42.059 -0.009 0.000 0.904 109 L HN 0.485 nan 8.230 nan 0.000 0.435 110 G N -0.334 108.469 108.800 0.006 0.000 2.418 110 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 110 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 110 G C 1.554 176.452 174.900 -0.004 0.000 1.158 110 G CA 0.849 45.951 45.100 0.003 0.000 0.771 110 G HN 0.190 nan 8.290 nan 0.000 0.545 111 M N 2.370 121.949 119.600 -0.035 0.000 2.159 111 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 111 M C 2.751 178.998 176.300 -0.089 0.000 1.063 111 M CA 2.056 57.279 55.300 -0.128 0.000 1.110 111 M CB -0.536 31.795 32.600 -0.449 0.000 1.374 111 M HN 0.320 nan 8.290 nan 0.000 0.411 112 S N -0.916 114.749 115.700 -0.059 0.000 2.383 112 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 112 S C 1.887 176.485 174.600 -0.004 0.000 1.030 112 S CA 1.602 59.789 58.200 -0.023 0.000 1.002 112 S CB -1.361 61.835 63.200 -0.007 0.000 0.829 112 S HN 0.374 nan 8.310 nan 0.000 0.467 113 V N 2.241 122.154 119.914 -0.001 0.000 2.343 113 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 113 V C 2.615 178.713 176.094 0.006 0.000 1.051 113 V CA 1.976 64.280 62.300 0.007 0.000 1.036 113 V CB -0.853 30.978 31.823 0.013 0.000 0.654 113 V HN 0.500 nan 8.190 nan 0.000 0.451 114 L N -0.660 120.568 121.223 0.007 0.000 2.046 114 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 114 L C 2.490 179.354 176.870 -0.010 0.000 1.077 114 L CA 1.068 55.911 54.840 0.005 0.000 0.747 114 L CB -0.773 41.314 42.059 0.046 0.000 0.896 114 L HN 0.185 nan 8.230 nan 0.000 0.432 115 V N -0.363 119.547 119.914 -0.006 0.000 2.287 115 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 115 V C 2.588 178.685 176.094 0.005 0.000 1.053 115 V CA 2.448 64.749 62.300 0.002 0.000 1.027 115 V CB -0.803 31.023 31.823 0.004 0.000 0.646 115 V HN 0.480 nan 8.190 nan 0.000 0.447 116 T N -0.649 113.909 114.554 0.007 0.000 2.788 116 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 116 T C 1.919 176.619 174.700 -0.000 0.000 1.044 116 T CA 1.606 63.712 62.100 0.010 0.000 1.139 116 T CB -0.259 68.618 68.868 0.016 0.000 0.867 116 T HN 0.563 nan 8.240 nan 0.000 0.454 117 Q N 0.172 119.966 119.800 -0.010 0.000 2.124 117 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 117 Q C 2.527 178.510 176.000 -0.029 0.000 0.977 117 Q CA 1.127 56.916 55.803 -0.024 0.000 0.850 117 Q CB -0.315 28.398 28.738 -0.043 0.000 0.901 117 Q HN 0.363 nan 8.270 nan 0.000 0.429 118 V N 0.945 120.842 119.914 -0.028 0.000 2.307 118 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 118 V C 2.126 178.219 176.094 -0.002 0.000 1.045 118 V CA 1.421 63.709 62.300 -0.020 0.000 1.024 118 V CB -0.463 31.353 31.823 -0.011 0.000 0.651 118 V HN 0.355 nan 8.190 nan 0.000 0.449 119 L N 0.785 122.010 121.223 0.004 0.000 2.191 119 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 119 L C 2.272 179.147 176.870 0.008 0.000 1.103 119 L CA 1.922 56.767 54.840 0.010 0.000 0.769 119 L CB -0.844 41.222 42.059 0.012 0.000 0.908 119 L HN 0.583 nan 8.230 nan 0.000 0.438 120 T N -4.959 109.598 114.554 0.004 0.000 3.145 120 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 120 T C 1.447 176.150 174.700 0.004 0.000 1.039 120 T CA 0.330 62.433 62.100 0.005 0.000 0.928 120 T CB 0.039 68.909 68.868 0.003 0.000 1.029 120 T HN 0.295 nan 8.240 nan 0.000 0.554 121 S N 0.620 116.323 115.700 0.005 0.000 2.593 121 S HA 0.521 4.991 4.470 -0.000 0.000 0.217 121 S C 1.149 175.762 174.600 0.021 0.000 0.966 121 S CA -0.241 57.963 58.200 0.005 0.000 0.914 121 S CB -0.452 62.747 63.200 -0.002 0.000 0.776 121 S HN 0.760 nan 8.310 nan 0.000 0.523 122 A N 0.886 123.722 122.820 0.027 0.000 2.561 122 A HA 0.492 4.812 4.320 -0.000 0.000 0.234 122 A C 1.621 179.229 177.584 0.041 0.000 1.055 122 A CA 0.411 52.474 52.037 0.042 0.000 0.756 122 A CB -1.014 18.006 19.000 0.034 0.000 0.986 122 A HN 1.526 nan 8.150 nan 0.000 0.505 123 G N 1.259 110.096 108.800 0.063 0.000 2.363 123 G HA2 0.060 4.020 3.960 -0.000 0.000 0.238 123 G HA3 0.060 4.020 3.960 -0.000 0.000 0.238 123 G C 1.891 176.820 174.900 0.049 0.000 1.062 123 G CA 0.983 46.109 45.100 0.043 0.000 0.629 123 G HN 2.929 nan 8.290 nan 0.000 0.514 124 G N -0.907 107.920 108.800 0.045 0.000 2.634 124 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.309 124 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.309 124 G C 0.390 175.298 174.900 0.014 0.000 1.265 124 G CA 1.508 46.627 45.100 0.032 0.000 0.998 124 G HN 1.659 nan 8.290 nan 0.000 0.551 125 V N 1.655 121.576 119.914 0.011 0.000 2.304 125 V HA 0.564 4.684 4.120 -0.000 0.000 0.269 125 V C 1.372 177.465 176.094 -0.001 0.000 1.036 125 V CA 1.057 63.357 62.300 -0.001 0.000 0.840 125 V CB 0.010 31.828 31.823 -0.009 0.000 1.036 125 V HN 2.628 nan 8.190 nan 0.000 0.466 126 G N 3.772 112.566 108.800 -0.011 0.000 2.153 126 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 126 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 126 G C 0.321 175.193 174.900 -0.047 0.000 0.994 126 G CA 0.527 45.613 45.100 -0.024 0.000 0.698 126 G HN 1.080 nan 8.290 nan 0.000 0.521 127 T N -3.519 111.005 114.554 -0.050 0.000 2.949 127 T HA 0.673 5.023 4.350 -0.000 0.000 0.287 127 T C 1.368 175.970 174.700 -0.163 0.000 1.034 127 T CA 0.783 62.801 62.100 -0.136 0.000 1.018 127 T CB 1.737 70.545 68.868 -0.101 0.000 1.135 127 T HN 0.872 nan 8.240 nan 0.000 0.532 128 T N -1.546 112.813 114.554 -0.325 0.000 3.144 128 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 128 T C 0.131 174.736 174.700 -0.158 0.000 1.089 128 T CA -0.323 61.636 62.100 -0.235 0.000 0.989 128 T CB -0.933 67.786 68.868 -0.248 0.000 0.992 128 T HN 0.643 nan 8.240 nan 0.000 0.540 129 Y N 3.018 123.319 120.300 0.000 0.000 2.304 129 Y HA 0.393 4.943 4.550 0.000 0.000 0.327 129 Y C -1.773 174.129 175.900 0.003 0.000 1.209 129 Y CA -2.752 55.350 58.100 0.003 0.000 1.299 129 Y CB 0.761 39.225 38.460 0.006 0.000 1.249 129 Y HN 0.085 nan 8.280 nan 0.000 0.519 130 P HA 0.183 nan 4.420 nan 0.000 0.276 130 P C -1.054 176.295 177.300 0.081 0.000 1.261 130 P CA -0.512 62.648 63.100 0.100 0.000 0.800 130 P CB 0.826 32.572 31.700 0.077 0.000 1.066 131 A N 2.063 124.914 122.820 0.052 0.000 2.462 131 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 131 A C -1.790 175.813 177.584 0.031 0.000 1.076 131 A CA -0.953 51.106 52.037 0.037 0.000 0.773 131 A CB -1.356 17.660 19.000 0.027 0.000 1.010 131 A HN 0.454 nan 8.150 nan 0.000 0.493 132 P HA 0.194 nan 4.420 nan 0.000 0.274 132 P C -0.452 176.864 177.300 0.027 0.000 1.246 132 P CA -0.315 62.799 63.100 0.023 0.000 0.795 132 P CB 0.571 32.284 31.700 0.021 0.000 1.006 133 K N -0.232 120.187 120.400 0.032 0.000 2.180 133 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 133 K C -0.179 176.445 176.600 0.039 0.000 1.014 133 K CA -0.475 55.833 56.287 0.035 0.000 0.913 133 K CB 0.463 32.985 32.500 0.037 0.000 1.008 133 K HN 0.173 nan 8.250 nan 0.000 0.490 134 V N 2.286 122.226 119.914 0.043 0.000 2.914 134 V HA 0.495 4.615 4.120 -0.000 0.000 0.314 134 V C -1.736 174.396 176.094 0.062 0.000 1.084 134 V CA -0.982 61.349 62.300 0.052 0.000 0.963 134 V CB 1.848 33.698 31.823 0.046 0.000 1.025 134 V HN 0.519 nan 8.190 nan 0.000 0.432 135 L N 6.179 127.446 121.223 0.072 0.000 2.404 135 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 135 L C -0.830 176.101 176.870 0.102 0.000 0.980 135 L CA -0.080 54.807 54.840 0.078 0.000 0.836 135 L CB 1.844 43.930 42.059 0.045 0.000 1.238 135 L HN 0.456 nan 8.230 nan 0.000 0.408 136 V N 5.971 125.966 119.914 0.135 0.000 2.432 136 V HA 0.408 4.528 4.120 -0.000 0.000 0.271 136 V C -0.148 176.062 176.094 0.193 0.000 1.046 136 V CA -0.385 62.013 62.300 0.162 0.000 0.945 136 V CB 1.331 33.270 31.823 0.192 0.000 0.992 136 V HN 0.527 nan 8.190 nan 0.000 0.471 137 V N 4.869 124.897 119.914 0.190 0.000 2.407 137 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 137 V C 0.271 176.554 176.094 0.314 0.000 1.018 137 V CA -0.587 61.800 62.300 0.146 0.000 0.842 137 V CB 2.019 33.912 31.823 0.115 0.000 0.996 137 V HN 0.976 nan 8.190 nan 0.000 0.426 138 S N 6.775 122.671 115.700 0.327 0.000 2.528 138 S HA 0.478 4.948 4.470 -0.000 0.000 0.277 138 S C -2.185 172.458 174.600 0.071 0.000 1.297 138 S CA -1.107 57.246 58.200 0.255 0.000 1.052 138 S CB 0.997 64.294 63.200 0.161 0.000 0.917 138 S HN 0.602 nan 8.310 nan 0.000 0.492 139 P HA 0.362 nan 4.420 nan 0.000 0.274 139 P C -2.754 174.543 177.300 -0.006 0.000 1.246 139 P CA -1.686 61.449 63.100 0.058 0.000 0.795 139 P CB -0.721 31.017 31.700 0.063 0.000 1.006 140 P HA 0.250 nan 4.420 nan 0.000 0.272 140 P C -2.373 174.896 177.300 -0.052 0.000 1.240 140 P CA -1.446 61.631 63.100 -0.039 0.000 0.791 140 P CB -1.441 30.241 31.700 -0.030 0.000 0.978 141 P HA 0.068 nan 4.420 nan 0.000 0.266 141 P C -0.092 177.144 177.300 -0.107 0.000 1.195 141 P CA 0.323 63.368 63.100 -0.091 0.000 0.768 141 P CB 0.218 31.868 31.700 -0.083 0.000 0.838 142 L N 1.498 122.629 121.223 -0.154 0.000 2.473 142 L HA 0.382 4.721 4.340 -0.000 0.000 0.265 142 L C 0.953 177.728 176.870 -0.157 0.000 1.243 142 L CA 0.143 54.852 54.840 -0.219 0.000 0.822 142 L CB -0.084 41.772 42.059 -0.339 0.000 1.101 142 L HN 0.416 nan 8.230 nan 0.000 0.507 143 A N 1.266 123.986 122.820 -0.166 0.000 2.486 143 A HA 0.806 5.126 4.320 -0.000 0.000 0.289 143 A C -2.645 174.882 177.584 -0.095 0.000 1.176 143 A CA -1.695 50.281 52.037 -0.102 0.000 0.757 143 A CB 1.119 20.076 19.000 -0.072 0.000 1.337 143 A HN 0.414 nan 8.150 nan 0.000 0.423 144 P HA 0.279 nan 4.420 nan 0.000 0.266 144 P C -0.864 176.431 177.300 -0.009 0.000 1.195 144 P CA 0.714 63.800 63.100 -0.024 0.000 0.768 144 P CB 0.225 31.923 31.700 -0.004 0.000 0.838 145 M N 5.498 125.110 119.600 0.020 0.000 2.125 145 M HA 0.294 4.774 4.480 -0.000 0.000 0.321 145 M C -1.802 174.581 176.300 0.137 0.000 0.983 145 M CA -1.780 53.565 55.300 0.075 0.000 0.934 145 M CB 2.317 34.968 32.600 0.085 0.000 1.542 145 M HN 0.184 nan 8.290 nan 0.000 0.424 146 P HA -0.088 nan 4.420 nan 0.000 0.225 146 P C -0.081 177.327 177.300 0.179 0.000 1.156 146 P CA 1.021 64.208 63.100 0.146 0.000 0.787 146 P CB 0.081 31.860 31.700 0.132 0.000 0.802 147 H N 1.112 120.316 119.070 0.223 0.000 2.690 147 H HA 0.102 4.658 4.556 -0.000 0.000 0.314 147 H C -1.383 174.070 175.328 0.207 0.000 1.069 147 H CA -1.846 54.333 56.048 0.219 0.000 1.436 147 H CB 1.346 31.267 29.762 0.265 0.000 1.462 147 H HN -0.093 nan 8.280 nan 0.000 0.511 148 P HA -0.195 nan 4.420 nan 0.000 0.218 148 P C 1.817 179.322 177.300 0.342 0.000 1.148 148 P CA 1.152 64.357 63.100 0.174 0.000 0.822 148 P CB 0.001 31.742 31.700 0.067 0.000 0.784 149 W N 0.111 121.643 121.300 0.387 0.000 2.381 149 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 149 W C 1.953 178.598 176.519 0.209 0.000 1.205 149 W CA 0.708 58.165 57.345 0.186 0.000 1.285 149 W CB -0.791 28.676 29.460 0.012 0.000 1.133 149 W HN -0.141 nan 8.180 nan 0.000 0.521 150 F N 1.148 121.240 119.950 0.237 0.000 2.134 150 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 150 F C 2.712 178.574 175.800 0.103 0.000 1.097 150 F CA 1.522 59.608 58.000 0.144 0.000 1.264 150 F CB -0.570 38.567 39.000 0.228 0.000 1.001 150 F HN -0.071 nan 8.300 nan 0.000 0.479 151 Q N 0.394 120.363 119.800 0.282 0.000 2.096 151 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 151 Q C 2.249 178.278 176.000 0.048 0.000 0.982 151 Q CA 1.632 57.525 55.803 0.150 0.000 0.850 151 Q CB -0.339 28.471 28.738 0.120 0.000 0.901 151 Q HN 0.485 nan 8.270 nan 0.000 0.422 152 L N 0.406 121.598 121.223 -0.053 0.000 2.005 152 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 152 L C 2.444 179.148 176.870 -0.277 0.000 1.072 152 L CA 1.164 55.894 54.840 -0.183 0.000 0.744 152 L CB -0.522 41.360 42.059 -0.295 0.000 0.895 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 I N -4.351 115.942 120.570 -0.462 0.000 2.676 153 I HA -0.189 3.981 4.170 -0.000 0.000 0.259 153 I C 1.487 177.365 176.117 -0.398 0.000 1.194 153 I CA 1.393 62.418 61.300 -0.459 0.000 1.473 153 I CB -0.276 37.382 38.000 -0.571 0.000 1.096 153 I HN 0.023 nan 8.210 nan 0.000 0.443 154 F N 1.878 121.758 119.950 -0.116 0.000 2.639 154 F HA 0.310 4.837 4.527 -0.000 0.000 0.300 154 F C 1.044 176.793 175.800 -0.085 0.000 1.109 154 F CA -0.557 57.383 58.000 -0.101 0.000 1.335 154 F CB 0.077 39.013 39.000 -0.107 0.000 1.014 154 F HN 0.088 nan 8.300 nan 0.000 0.537 155 E N 0.471 120.696 120.200 0.041 0.000 2.558 155 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 155 E C 1.340 177.949 176.600 0.015 0.000 0.968 155 E CA 1.061 57.472 56.400 0.019 0.000 0.939 155 E CB 0.222 29.913 29.700 -0.014 0.000 0.921 155 E HN 0.541 nan 8.360 nan 0.000 0.477 156 G N 2.868 111.679 108.800 0.018 0.000 2.199 156 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 156 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 156 G C 0.864 175.775 174.900 0.019 0.000 0.982 156 G CA 0.372 45.477 45.100 0.009 0.000 0.632 156 G HN 0.789 nan 8.290 nan 0.000 0.529 157 G N 0.042 108.878 108.800 0.060 0.000 2.430 157 G HA2 0.153 4.113 3.960 -0.000 0.000 0.216 157 G HA3 0.153 4.113 3.960 -0.000 0.000 0.216 157 G C 1.248 176.144 174.900 -0.008 0.000 1.146 157 G CA 1.448 46.596 45.100 0.081 0.000 0.793 157 G HN 0.580 nan 8.290 nan 0.000 0.537 158 E N -0.050 120.129 120.200 -0.035 0.000 2.058 158 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 158 E C 2.401 178.968 176.600 -0.055 0.000 0.997 158 E CA 1.244 57.604 56.400 -0.067 0.000 0.801 158 E CB -0.151 29.511 29.700 -0.064 0.000 0.746 158 E HN 0.565 nan 8.360 nan 0.000 0.450 159 Q N 1.047 120.825 119.800 -0.038 0.000 2.084 159 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 159 Q C 1.822 177.794 176.000 -0.046 0.000 0.978 159 Q CA 1.597 57.377 55.803 -0.038 0.000 0.844 159 Q CB 0.118 28.840 28.738 -0.028 0.000 0.898 159 Q HN 0.103 nan 8.270 nan 0.000 0.426 160 K N -0.412 119.964 120.400 -0.039 0.000 2.062 160 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 160 K C 2.227 178.781 176.600 -0.077 0.000 1.051 160 K CA 1.686 57.944 56.287 -0.049 0.000 0.941 160 K CB -0.125 32.358 32.500 -0.029 0.000 0.719 160 K HN 0.417 nan 8.250 nan 0.000 0.440 161 T N -1.222 113.286 114.554 -0.077 0.000 2.833 161 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 161 T C 1.948 176.579 174.700 -0.115 0.000 1.054 161 T CA 1.566 63.602 62.100 -0.106 0.000 1.135 161 T CB -0.564 68.241 68.868 -0.106 0.000 0.869 161 T HN 0.007 nan 8.240 nan 0.000 0.466 162 T N 1.735 116.233 114.554 -0.094 0.000 2.962 162 T HA -0.007 4.343 4.350 -0.000 0.000 0.270 162 T C 1.724 176.368 174.700 -0.093 0.000 1.088 162 T CA 0.927 62.975 62.100 -0.087 0.000 1.127 162 T CB -0.193 68.633 68.868 -0.069 0.000 0.883 162 T HN 0.393 nan 8.240 nan 0.000 0.493 163 E N 0.794 120.933 120.200 -0.103 0.000 2.442 163 E HA 0.176 4.526 4.350 -0.000 0.000 0.195 163 E C 2.078 178.578 176.600 -0.166 0.000 1.030 163 E CA 0.114 56.449 56.400 -0.110 0.000 0.869 163 E CB -0.136 29.510 29.700 -0.089 0.000 0.857 163 E HN 0.484 nan 8.360 nan 0.000 0.505 164 L N 0.287 121.368 121.223 -0.237 0.000 2.093 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 164 L C 2.432 179.067 176.870 -0.391 0.000 1.085 164 L CA 1.032 55.593 54.840 -0.465 0.000 0.755 164 L CB -0.518 41.172 42.059 -0.616 0.000 0.904 164 L HN 0.053 nan 8.230 nan 0.000 0.435 165 A N 0.176 122.899 122.820 -0.163 0.000 1.908 165 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 165 A C 2.407 179.925 177.584 -0.111 0.000 1.181 165 A CA 1.541 53.590 52.037 0.019 0.000 0.627 165 A CB -0.449 18.593 19.000 0.069 0.000 0.818 165 A HN 0.307 nan 8.150 nan 0.000 0.445 166 R N -0.576 119.850 120.500 -0.122 0.000 2.062 166 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 166 R C 2.259 178.474 176.300 -0.141 0.000 1.136 166 R CA 1.836 57.859 56.100 -0.128 0.000 0.948 166 R CB -0.620 29.626 30.300 -0.090 0.000 0.845 166 R HN 0.591 nan 8.270 nan 0.000 0.430 167 V N -1.937 117.910 119.914 -0.113 0.000 2.453 167 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 167 V C 1.879 178.003 176.094 0.050 0.000 1.048 167 V CA 1.306 63.580 62.300 -0.043 0.000 1.049 167 V CB -0.858 30.956 31.823 -0.016 0.000 0.672 167 V HN 0.158 nan 8.190 nan 0.000 0.457 168 Y N 1.317 121.512 120.300 -0.175 0.000 2.242 168 Y HA -0.016 4.533 4.550 -0.000 0.000 0.291 168 Y C 3.210 178.783 175.900 -0.544 0.000 1.137 168 Y CA 1.031 59.010 58.100 -0.202 0.000 1.181 168 Y CB -1.155 37.319 38.460 0.023 0.000 0.989 168 Y HN 0.415 nan 8.280 nan 0.000 0.527 169 S N -0.113 115.114 115.700 -0.788 0.000 2.368 169 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 169 S C 2.325 176.728 174.600 -0.329 0.000 1.030 169 S CA 1.094 58.733 58.200 -0.935 0.000 0.999 169 S CB -0.399 62.329 63.200 -0.786 0.000 0.844 169 S HN 0.411 nan 8.310 nan 0.000 0.459 170 A N 1.374 124.077 122.820 -0.196 0.000 1.902 170 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 170 A C 2.148 179.720 177.584 -0.019 0.000 1.181 170 A CA 1.622 53.612 52.037 -0.079 0.000 0.623 170 A CB -0.926 18.033 19.000 -0.070 0.000 0.818 170 A HN 0.572 nan 8.150 nan 0.000 0.443 171 L N -0.100 121.106 121.223 -0.029 0.000 1.989 171 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 171 L C 2.661 179.575 176.870 0.073 0.000 1.071 171 L CA 2.438 57.289 54.840 0.018 0.000 0.749 171 L CB -0.814 41.243 42.059 -0.003 0.000 0.890 171 L HN 0.331 nan 8.230 nan 0.000 0.431 172 A N -1.597 121.237 122.820 0.024 0.000 1.933 172 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 172 A C 2.518 180.151 177.584 0.082 0.000 1.175 172 A CA 1.906 53.985 52.037 0.070 0.000 0.628 172 A CB -1.172 17.899 19.000 0.118 0.000 0.814 172 A HN 0.569 nan 8.150 nan 0.000 0.444 173 S N -1.491 114.245 115.700 0.059 0.000 2.359 173 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 173 S C 1.778 176.442 174.600 0.106 0.000 1.035 173 S CA 1.703 59.945 58.200 0.070 0.000 1.018 173 S CB -0.526 62.703 63.200 0.048 0.000 0.876 173 S HN 0.573 nan 8.310 nan 0.000 0.448 174 F N 1.526 121.466 119.950 -0.015 0.000 2.102 174 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 174 F C 2.167 177.965 175.800 -0.003 0.000 1.105 174 F CA 1.696 59.691 58.000 -0.010 0.000 1.239 174 F CB -0.174 38.818 39.000 -0.013 0.000 0.991 174 F HN 0.217 nan 8.300 nan 0.000 0.474 175 M N 0.084 119.779 119.600 0.158 0.000 2.619 175 M HA -0.041 4.439 4.480 -0.000 0.000 0.251 175 M C -0.080 176.222 176.300 0.003 0.000 1.106 175 M CA 0.591 55.929 55.300 0.063 0.000 1.086 175 M CB 0.047 32.715 32.600 0.113 0.000 1.465 175 M HN -0.098 nan 8.290 nan 0.000 0.506 176 K N 0.655 121.057 120.400 0.004 0.000 3.150 176 K HA -0.114 4.206 4.320 -0.000 0.000 0.267 176 K C -0.765 175.852 176.600 0.028 0.000 1.028 176 K CA 0.523 56.812 56.287 0.003 0.000 0.753 176 K CB -2.675 29.805 32.500 -0.033 0.000 1.288 176 K HN 0.459 nan 8.250 nan 0.000 0.473 177 V N -3.618 116.330 119.914 0.056 0.000 3.040 177 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 177 V C -2.413 173.745 176.094 0.107 0.000 1.115 177 V CA -2.584 59.758 62.300 0.070 0.000 0.998 177 V CB 2.180 34.043 31.823 0.067 0.000 1.042 177 V HN -0.074 nan 8.190 nan 0.000 0.433 178 P HA 0.354 nan 4.420 nan 0.000 0.268 178 P C -1.282 176.149 177.300 0.218 0.000 1.205 178 P CA 0.335 63.517 63.100 0.137 0.000 0.771 178 P CB 0.129 31.881 31.700 0.086 0.000 0.858 179 F N 4.212 124.221 119.950 0.097 0.000 2.565 179 F HA 0.714 5.241 4.527 -0.000 0.000 0.313 179 F C -1.861 174.058 175.800 0.199 0.000 1.091 179 F CA -1.227 56.849 58.000 0.126 0.000 0.915 179 F CB 1.281 40.340 39.000 0.100 0.000 1.208 179 F HN 0.188 nan 8.300 nan 0.000 0.453 180 F N 4.943 124.244 119.950 -1.082 0.000 2.581 180 F HA 0.362 4.889 4.527 -0.000 0.000 0.311 180 F C -1.540 173.590 175.800 -1.117 0.000 1.113 180 F CA -0.743 56.710 58.000 -0.911 0.000 0.935 180 F CB 1.259 40.012 39.000 -0.411 0.000 1.232 180 F HN 0.482 nan 8.300 nan 0.000 0.445 181 D N 4.496 124.004 120.400 -1.486 0.000 2.359 181 D HA 0.441 5.081 4.640 -0.000 0.000 0.230 181 D C 0.802 176.513 176.300 -0.982 0.000 1.118 181 D CA 0.261 53.739 54.000 -0.871 0.000 0.844 181 D CB 1.792 42.356 40.800 -0.394 0.000 1.059 181 D HN 0.714 nan 8.370 nan 0.000 0.493 182 A N 3.304 125.809 122.820 -0.526 0.000 1.978 182 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 182 A C 2.004 179.407 177.584 -0.300 0.000 1.170 182 A CA 1.661 53.506 52.037 -0.320 0.000 0.636 182 A CB -0.739 18.177 19.000 -0.140 0.000 0.810 182 A HN 0.634 nan 8.150 nan 0.000 0.448 183 G N -0.316 108.331 108.800 -0.257 0.000 2.625 183 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 183 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 183 G C 1.662 176.438 174.900 -0.207 0.000 1.132 183 G CA 1.291 46.275 45.100 -0.193 0.000 0.782 183 G HN 0.838 nan 8.290 nan 0.000 0.538 184 S N -0.052 115.470 115.700 -0.296 0.000 2.489 184 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 184 S C 1.974 176.468 174.600 -0.176 0.000 0.995 184 S CA 1.282 59.335 58.200 -0.244 0.000 0.934 184 S CB 0.080 63.085 63.200 -0.325 0.000 0.771 184 S HN 0.643 nan 8.310 nan 0.000 0.522 185 V N -1.061 118.748 119.914 -0.176 0.000 3.539 185 V HA 0.549 4.669 4.120 -0.000 0.000 0.262 185 V C 0.383 176.395 176.094 -0.137 0.000 1.381 185 V CA -0.220 62.016 62.300 -0.107 0.000 1.060 185 V CB -0.527 31.282 31.823 -0.023 0.000 0.842 185 V HN 0.636 nan 8.190 nan 0.000 0.445 186 I N -0.492 119.967 120.570 -0.186 0.000 2.969 186 I HA 0.892 5.062 4.170 -0.000 0.000 0.307 186 I C -0.375 175.632 176.117 -0.183 0.000 1.149 186 I CA -0.619 60.554 61.300 -0.212 0.000 1.008 186 I CB 2.329 40.121 38.000 -0.346 0.000 1.232 186 I HN 0.086 nan 8.210 nan 0.000 0.435 187 S N 1.572 117.184 115.700 -0.147 0.000 2.651 187 S HA 0.492 4.962 4.470 -0.000 0.000 0.291 187 S C -0.045 174.500 174.600 -0.090 0.000 1.141 187 S CA -0.626 57.511 58.200 -0.104 0.000 1.027 187 S CB 1.432 64.589 63.200 -0.071 0.000 1.043 187 S HN 0.678 nan 8.310 nan 0.000 0.530 188 T N 2.464 116.999 114.554 -0.030 0.000 2.775 188 T HA 0.211 4.561 4.350 -0.000 0.000 0.287 188 T C -0.363 174.363 174.700 0.043 0.000 0.909 188 T CA -0.172 61.961 62.100 0.056 0.000 1.081 188 T CB -0.115 68.771 68.868 0.030 0.000 0.891 188 T HN 0.557 nan 8.240 nan 0.000 0.544 189 D N 1.998 122.445 120.400 0.077 0.000 2.398 189 D HA 0.152 4.792 4.640 -0.000 0.000 0.210 189 D C 1.459 177.827 176.300 0.113 0.000 1.094 189 D CA -0.066 53.973 54.000 0.065 0.000 0.839 189 D CB 0.271 41.094 40.800 0.038 0.000 0.963 189 D HN 0.628 nan 8.370 nan 0.000 0.506 190 G N 0.866 109.771 108.800 0.175 0.000 2.484 190 G HA2 0.036 3.996 3.960 -0.000 0.000 0.235 190 G HA3 0.036 3.996 3.960 -0.000 0.000 0.235 190 G C 1.319 176.309 174.900 0.150 0.000 1.282 190 G CA -0.395 44.831 45.100 0.210 0.000 0.857 190 G HN 0.110 nan 8.290 nan 0.000 0.571 191 V N 1.132 121.147 119.914 0.169 0.000 2.720 191 V HA -0.123 3.997 4.120 -0.000 0.000 0.256 191 V C 2.256 178.441 176.094 0.152 0.000 1.082 191 V CA 2.612 64.999 62.300 0.144 0.000 1.101 191 V CB -0.418 31.495 31.823 0.150 0.000 0.693 191 V HN 0.887 nan 8.190 nan 0.000 0.479 192 D N -0.592 119.917 120.400 0.181 0.000 2.349 192 D HA 0.154 4.794 4.640 -0.000 0.000 0.224 192 D C 1.577 177.879 176.300 0.004 0.000 1.029 192 D CA 0.882 54.989 54.000 0.178 0.000 0.879 192 D CB -0.217 40.761 40.800 0.297 0.000 0.906 192 D HN 0.599 nan 8.370 nan 0.000 0.528 193 G N 0.194 108.972 108.800 -0.036 0.000 2.162 193 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 193 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 193 G C 0.809 175.529 174.900 -0.301 0.000 0.976 193 G CA 0.648 45.672 45.100 -0.128 0.000 0.655 193 G HN 0.480 nan 8.290 nan 0.000 0.533 194 I N -1.533 118.788 120.570 -0.416 0.000 4.228 194 I HA 0.283 4.453 4.170 -0.000 0.000 0.298 194 I C 1.178 176.873 176.117 -0.704 0.000 1.206 194 I CA -0.181 60.652 61.300 -0.779 0.000 1.322 194 I CB 0.251 37.453 38.000 -1.330 0.000 1.411 194 I HN 0.181 nan 8.210 nan 0.000 0.454 195 H N -0.342 118.630 119.070 -0.163 0.000 2.585 195 H HA 0.478 5.034 4.556 -0.000 0.000 0.338 195 H C -0.994 174.484 175.328 0.251 0.000 1.295 195 H CA -0.561 55.446 56.048 -0.070 0.000 1.356 195 H CB 0.986 30.769 29.762 0.034 0.000 1.736 195 H HN -0.139 nan 8.280 nan 0.000 0.629 196 F N 0.894 121.065 119.950 0.369 0.000 2.399 196 F HA 0.225 4.752 4.527 -0.000 0.000 0.334 196 F C 0.963 176.953 175.800 0.318 0.000 1.097 196 F CA -1.147 57.007 58.000 0.257 0.000 1.076 196 F CB 1.492 40.622 39.000 0.218 0.000 1.162 196 F HN 0.531 nan 8.300 nan 0.000 0.495 197 T N -1.414 113.360 114.554 0.367 0.000 2.726 197 T HA 0.079 4.429 4.350 -0.000 0.000 0.294 197 T C 0.989 175.712 174.700 0.037 0.000 1.013 197 T CA -0.629 61.625 62.100 0.256 0.000 0.996 197 T CB 0.951 69.904 68.868 0.142 0.000 1.016 197 T HN 0.668 nan 8.240 nan 0.000 0.529 198 E N 0.550 120.738 120.200 -0.019 0.000 2.058 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 198 E C 2.477 179.004 176.600 -0.122 0.000 0.997 198 E CA 1.321 57.609 56.400 -0.188 0.000 0.801 198 E CB -0.473 29.198 29.700 -0.048 0.000 0.746 198 E HN 0.789 nan 8.360 nan 0.000 0.450 199 A N 1.432 124.220 122.820 -0.054 0.000 1.930 199 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 199 A C 1.795 179.321 177.584 -0.095 0.000 1.175 199 A CA 1.536 53.538 52.037 -0.060 0.000 0.627 199 A CB -0.676 18.303 19.000 -0.036 0.000 0.815 199 A HN 0.224 nan 8.150 nan 0.000 0.443 200 N N 0.134 118.768 118.700 -0.110 0.000 2.069 200 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 200 N C 1.593 176.957 175.510 -0.244 0.000 1.031 200 N CA 1.258 54.164 53.050 -0.239 0.000 0.852 200 N CB -0.211 38.093 38.487 -0.305 0.000 1.018 200 N HN 0.496 nan 8.380 nan 0.000 0.423 201 N N 0.922 119.561 118.700 -0.101 0.000 2.069 201 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 201 N C 1.862 177.377 175.510 0.008 0.000 1.031 201 N CA 0.947 54.017 53.050 0.032 0.000 0.852 201 N CB -0.168 38.288 38.487 -0.051 0.000 1.018 201 N HN 0.195 nan 8.380 nan 0.000 0.423 202 R N 1.810 122.277 120.500 -0.055 0.000 2.073 202 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 202 R C 1.306 177.572 176.300 -0.056 0.000 1.134 202 R CA 1.625 57.700 56.100 -0.042 0.000 0.952 202 R CB -0.739 29.530 30.300 -0.052 0.000 0.850 202 R HN 0.142 nan 8.270 nan 0.000 0.433 203 D N 0.026 120.372 120.400 -0.091 0.000 2.117 203 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 203 D C 1.805 178.030 176.300 -0.124 0.000 0.987 203 D CA 1.171 55.108 54.000 -0.104 0.000 0.829 203 D CB -0.289 40.439 40.800 -0.120 0.000 0.961 203 D HN 0.201 nan 8.370 nan 0.000 0.460 204 L N 0.790 121.906 121.223 -0.179 0.000 2.072 204 L HA 0.082 4.421 4.340 -0.000 0.000 0.205 204 L C 2.197 178.955 176.870 -0.186 0.000 1.079 204 L CA 1.846 56.538 54.840 -0.245 0.000 0.752 204 L CB -0.927 40.858 42.059 -0.457 0.000 0.906 204 L HN 0.045 nan 8.230 nan 0.000 0.436 205 G N -0.988 107.791 108.800 -0.036 0.000 2.440 205 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 205 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 205 G C 1.532 176.414 174.900 -0.031 0.000 1.154 205 G CA 1.132 46.275 45.100 0.072 0.000 0.767 205 G HN 0.323 nan 8.290 nan 0.000 0.552 206 V N 1.526 121.406 119.914 -0.057 0.000 2.295 206 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 206 V C 3.333 179.353 176.094 -0.123 0.000 1.049 206 V CA 2.048 64.301 62.300 -0.079 0.000 1.024 206 V CB -0.892 30.893 31.823 -0.064 0.000 0.648 206 V HN 0.486 nan 8.190 nan 0.000 0.447 207 A N -0.307 122.428 122.820 -0.142 0.000 1.877 207 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 207 A C 2.208 179.560 177.584 -0.385 0.000 1.186 207 A CA 1.834 53.748 52.037 -0.204 0.000 0.620 207 A CB -0.573 18.366 19.000 -0.103 0.000 0.822 207 A HN 0.502 nan 8.150 nan 0.000 0.443 208 L N -0.900 120.096 121.223 -0.377 0.000 2.201 208 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 208 L C 3.036 179.738 176.870 -0.279 0.000 1.105 208 L CA 0.760 55.355 54.840 -0.409 0.000 0.775 208 L CB -0.479 41.396 42.059 -0.307 0.000 0.913 208 L HN 0.462 nan 8.230 nan 0.000 0.440 209 A N -0.037 122.657 122.820 -0.211 0.000 1.902 209 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 209 A C 2.263 179.709 177.584 -0.230 0.000 1.181 209 A CA 1.866 53.773 52.037 -0.218 0.000 0.623 209 A CB -0.453 18.442 19.000 -0.175 0.000 0.818 209 A HN 0.477 nan 8.150 nan 0.000 0.443 210 E N -0.713 119.361 120.200 -0.209 0.000 2.077 210 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 210 E C 2.111 178.593 176.600 -0.198 0.000 0.989 210 E CA 1.274 57.566 56.400 -0.178 0.000 0.800 210 E CB -0.112 29.496 29.700 -0.154 0.000 0.746 210 E HN 0.575 nan 8.360 nan 0.000 0.452 211 Q N 0.151 119.778 119.800 -0.290 0.000 2.084 211 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 211 Q C 2.443 178.335 176.000 -0.180 0.000 0.978 211 Q CA 1.163 56.800 55.803 -0.277 0.000 0.844 211 Q CB -0.366 28.088 28.738 -0.474 0.000 0.898 211 Q HN 0.274 nan 8.270 nan 0.000 0.426 212 V N 1.352 121.150 119.914 -0.193 0.000 2.287 212 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 212 V C 2.419 178.451 176.094 -0.103 0.000 1.053 212 V CA 1.961 64.173 62.300 -0.146 0.000 1.027 212 V CB -0.528 31.162 31.823 -0.222 0.000 0.646 212 V HN 0.336 nan 8.190 nan 0.000 0.447 213 R N 0.695 121.108 120.500 -0.145 0.000 2.127 213 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 213 R C 2.539 178.836 176.300 -0.007 0.000 1.134 213 R CA 1.675 57.745 56.100 -0.050 0.000 0.975 213 R CB -0.541 29.718 30.300 -0.069 0.000 0.865 213 R HN 0.709 nan 8.270 nan 0.000 0.447 214 S N 0.398 116.075 115.700 -0.038 0.000 2.428 214 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 214 S C 1.878 176.478 174.600 0.001 0.000 1.014 214 S CA 0.689 58.878 58.200 -0.018 0.000 0.957 214 S CB -0.070 63.109 63.200 -0.035 0.000 0.784 214 S HN 0.243 nan 8.310 nan 0.000 0.499 215 L N -0.004 121.220 121.223 0.001 0.000 2.416 215 L HA 0.420 4.760 4.340 -0.000 0.000 0.216 215 L C 0.776 177.671 176.870 0.041 0.000 1.098 215 L CA 0.198 55.049 54.840 0.019 0.000 0.840 215 L CB -0.046 42.020 42.059 0.012 0.000 0.981 215 L HN 0.267 nan 8.230 nan 0.000 0.462 216 L N 0.000 121.261 121.223 0.064 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.897 54.840 0.095 0.000 0.813 216 L CB 0.000 42.162 42.059 0.172 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502