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 1hql_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVSFTFPNFW SDVEDSIIFQ GDANTTAGTL QLCKTNQYGT PLQWSAGRAL DATA SEQUENCE YSDPVQLWDN KTESVASFYT EFTFFLKITG NGPADGLAFF LAPPDSDVKD DATA SEQUENCE AGEYLGLFNK STATQPSKNQ VVAVEFDTWT NPNFPEPSYR HIGINVNSIV DATA SEQUENCE SVATKRWEDS DIFSGKIATA RISYDGSAEI LTVVLSYPDG SDYILSHSVD DATA SEQUENCE MRQNLPESVR VGISASTGNN QFLTVYILSW RFSSNL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.662 174.600 0.104 0.000 1.055 4 S CA 0.000 58.248 58.200 0.081 0.000 1.107 4 S CB 0.000 63.230 63.200 0.050 0.000 0.593 5 V N 3.747 123.742 119.914 0.136 0.000 2.841 5 V HA 0.979 5.099 4.120 0.001 0.000 0.310 5 V C -0.382 175.802 176.094 0.149 0.000 1.090 5 V CA -0.446 61.972 62.300 0.197 0.000 0.930 5 V CB 2.003 34.017 31.823 0.319 0.000 1.014 5 V HN 1.110 nan 8.190 nan 0.000 0.425 6 S N 3.444 119.220 115.700 0.127 0.000 2.543 6 S HA 0.915 5.386 4.470 0.001 0.000 0.274 6 S C -1.279 173.306 174.600 -0.024 0.000 1.149 6 S CA -0.736 57.442 58.200 -0.038 0.000 0.866 6 S CB 2.101 65.244 63.200 -0.095 0.000 1.111 6 S HN 1.589 nan 8.310 nan 0.000 0.457 7 F N -1.479 118.306 119.950 -0.275 0.000 2.693 7 F HA 0.879 5.407 4.527 0.001 0.000 0.309 7 F C -1.213 174.318 175.800 -0.449 0.000 1.129 7 F CA -0.734 56.997 58.000 -0.448 0.000 0.948 7 F CB 1.394 39.906 39.000 -0.815 0.000 1.315 7 F HN 0.583 nan 8.300 nan 0.000 0.447 8 T N 2.239 116.629 114.554 -0.272 0.000 2.928 8 T HA 0.563 4.914 4.350 0.001 0.000 0.296 8 T C -1.639 172.833 174.700 -0.380 0.000 1.000 8 T CA -0.335 61.621 62.100 -0.241 0.000 0.989 8 T CB 0.976 69.756 68.868 -0.146 0.000 1.005 8 T HN 0.522 nan 8.240 nan 0.000 0.442 9 F N 4.571 124.540 119.950 0.032 0.000 2.434 9 F HA 0.316 4.844 4.527 0.001 0.000 0.367 9 F C -1.505 174.202 175.800 -0.154 0.000 1.093 9 F CA -2.192 55.726 58.000 -0.137 0.000 1.085 9 F CB 2.117 40.901 39.000 -0.360 0.000 1.322 9 F HN 0.365 nan 8.300 nan 0.000 0.452 10 P HA -0.101 nan 4.420 nan 0.000 0.222 10 P C -0.711 176.622 177.300 0.056 0.000 1.147 10 P CA 1.241 64.382 63.100 0.069 0.000 0.790 10 P CB 0.245 31.988 31.700 0.073 0.000 0.780 11 N N -2.316 116.353 118.700 -0.052 0.000 3.356 11 N HA 0.189 4.930 4.740 0.001 0.000 0.246 11 N C -1.078 174.196 175.510 -0.392 0.000 1.480 11 N CA -0.791 52.194 53.050 -0.109 0.000 0.877 11 N CB -0.520 38.080 38.487 0.187 0.000 1.431 11 N HN -0.306 nan 8.380 nan 0.000 0.500 12 F N -0.831 119.116 119.950 -0.004 0.000 2.855 12 F HA 0.436 4.964 4.527 0.002 0.000 0.317 12 F C 0.361 176.134 175.800 -0.044 0.000 1.169 12 F CA -0.743 57.250 58.000 -0.011 0.000 1.299 12 F CB -0.094 38.858 39.000 -0.081 0.000 0.962 12 F HN 0.455 nan 8.300 nan 0.000 0.506 13 W N 0.691 122.109 121.300 0.197 0.000 2.388 13 W HA -0.087 4.574 4.660 0.002 0.000 0.294 13 W C 1.883 178.484 176.519 0.137 0.000 1.212 13 W CA 0.909 58.341 57.345 0.145 0.000 1.271 13 W CB -0.349 29.171 29.460 0.100 0.000 1.126 13 W HN 0.010 nan 8.180 nan 0.000 0.535 14 S N 0.486 116.402 115.700 0.359 0.000 2.617 14 S HA 0.022 4.493 4.470 0.001 0.000 0.259 14 S C 0.107 174.852 174.600 0.242 0.000 1.301 14 S CA -0.665 57.695 58.200 0.267 0.000 0.984 14 S CB 0.581 63.923 63.200 0.236 0.000 0.954 14 S HN 0.005 nan 8.310 nan 0.000 0.572 15 D N 1.813 122.331 120.400 0.197 0.000 2.508 15 D HA 0.152 4.793 4.640 0.001 0.000 0.224 15 D C 1.045 177.469 176.300 0.205 0.000 1.171 15 D CA -0.058 54.048 54.000 0.176 0.000 1.006 15 D CB 0.573 41.452 40.800 0.130 0.000 1.073 15 D HN 0.543 nan 8.370 nan 0.000 0.513 16 V N -0.370 119.699 119.914 0.259 0.000 3.611 16 V HA -0.049 4.071 4.120 0.001 0.000 0.281 16 V C 1.472 177.704 176.094 0.231 0.000 1.247 16 V CA 0.415 62.882 62.300 0.278 0.000 1.198 16 V CB -0.738 31.242 31.823 0.261 0.000 0.977 16 V HN 0.194 nan 8.190 nan 0.000 0.445 17 E N 0.870 121.203 120.200 0.222 0.000 2.058 17 E HA -0.163 4.187 4.350 0.001 0.000 0.194 17 E C 0.798 177.460 176.600 0.103 0.000 0.997 17 E CA 1.586 58.109 56.400 0.205 0.000 0.801 17 E CB -0.103 29.683 29.700 0.145 0.000 0.746 17 E HN 0.687 nan 8.360 nan 0.000 0.450 18 D N -0.292 120.153 120.400 0.076 0.000 2.690 18 D HA 0.120 4.761 4.640 0.001 0.000 0.236 18 D C 0.146 176.437 176.300 -0.015 0.000 1.218 18 D CA 0.210 54.222 54.000 0.021 0.000 0.829 18 D CB 0.884 41.700 40.800 0.026 0.000 1.009 18 D HN -0.047 nan 8.370 nan 0.000 0.482 19 S N -0.777 114.902 115.700 -0.035 0.000 2.348 19 S HA 0.191 4.662 4.470 0.001 0.000 0.276 19 S C 0.426 174.888 174.600 -0.229 0.000 1.027 19 S CA -0.242 57.895 58.200 -0.104 0.000 1.386 19 S CB 1.499 64.803 63.200 0.172 0.000 1.122 19 S HN 0.124 nan 8.310 nan 0.000 0.573 20 I N 2.282 122.720 120.570 -0.220 0.000 2.498 20 I HA 0.470 4.641 4.170 0.001 0.000 0.290 20 I C -1.174 174.618 176.117 -0.543 0.000 1.032 20 I CA -0.662 60.378 61.300 -0.433 0.000 1.073 20 I CB 2.086 39.700 38.000 -0.642 0.000 1.251 20 I HN 0.057 nan 8.210 nan 0.000 0.426 21 I N 6.062 126.363 120.570 -0.450 0.000 2.312 21 I HA 0.252 4.423 4.170 0.001 0.000 0.291 21 I C -0.742 175.160 176.117 -0.358 0.000 1.031 21 I CA -0.247 60.874 61.300 -0.299 0.000 1.293 21 I CB 0.496 38.390 38.000 -0.176 0.000 1.403 21 I HN 0.322 nan 8.210 nan 0.000 0.484 22 F N 5.334 125.249 119.950 -0.058 0.000 2.411 22 F HA 0.391 4.918 4.527 0.001 0.000 0.350 22 F C 0.524 176.291 175.800 -0.055 0.000 1.114 22 F CA -0.348 57.612 58.000 -0.066 0.000 1.135 22 F CB 0.879 39.835 39.000 -0.073 0.000 1.120 22 F HN 0.405 nan 8.300 nan 0.000 0.495 23 Q N 1.613 121.476 119.800 0.106 0.000 2.348 23 Q HA 0.612 4.952 4.340 0.001 0.000 0.271 23 Q C 0.589 176.605 176.000 0.027 0.000 1.067 23 Q CA -0.543 55.286 55.803 0.044 0.000 0.839 23 Q CB 2.330 31.074 28.738 0.010 0.000 1.354 23 Q HN 0.893 nan 8.270 nan 0.000 0.447 24 G N 2.031 110.833 108.800 0.004 0.000 2.596 24 G HA2 -0.360 3.601 3.960 0.001 0.000 0.295 24 G HA3 -0.360 3.601 3.960 0.001 0.000 0.295 24 G C 0.082 174.974 174.900 -0.013 0.000 1.240 24 G CA 0.588 45.681 45.100 -0.011 0.000 0.985 24 G HN 0.748 nan 8.290 nan 0.000 0.555 25 D N 1.744 122.126 120.400 -0.029 0.000 2.347 25 D HA 0.414 5.055 4.640 0.001 0.000 0.215 25 D C 1.753 178.016 176.300 -0.062 0.000 0.976 25 D CA 1.173 55.144 54.000 -0.048 0.000 0.884 25 D CB -0.494 40.270 40.800 -0.060 0.000 0.915 25 D HN 0.950 nan 8.370 nan 0.000 0.526 26 A N 0.745 123.550 122.820 -0.024 0.000 2.609 26 A HA 0.203 4.524 4.320 0.001 0.000 0.232 26 A C 0.684 178.211 177.584 -0.095 0.000 1.041 26 A CA 0.529 52.576 52.037 0.016 0.000 0.753 26 A CB 0.113 19.206 19.000 0.155 0.000 0.966 26 A HN 0.214 nan 8.150 nan 0.000 0.510 27 N N -1.313 117.254 118.700 -0.222 0.000 3.501 27 N HA 0.300 5.040 4.740 0.001 0.000 0.235 27 N C -0.980 174.295 175.510 -0.393 0.000 1.442 27 N CA 0.318 52.973 53.050 -0.657 0.000 0.872 27 N CB 1.129 39.342 38.487 -0.457 0.000 1.414 27 N HN 0.871 nan 8.380 nan 0.000 0.485 28 T N -1.291 113.017 114.554 -0.411 0.000 2.909 28 T HA 0.746 5.096 4.350 0.001 0.000 0.286 28 T C -0.453 174.155 174.700 -0.154 0.000 1.002 28 T CA -0.200 61.780 62.100 -0.201 0.000 1.074 28 T CB 1.147 69.960 68.868 -0.093 0.000 0.984 28 T HN 0.320 nan 8.240 nan 0.000 0.495 29 T N 1.969 116.450 114.554 -0.122 0.000 3.066 29 T HA 0.608 4.959 4.350 0.001 0.000 0.318 29 T C 0.328 174.920 174.700 -0.181 0.000 0.979 29 T CA 0.067 62.116 62.100 -0.085 0.000 1.025 29 T CB 0.728 69.615 68.868 0.031 0.000 1.002 29 T HN 1.498 nan 8.240 nan 0.000 0.453 30 A N 2.068 124.746 122.820 -0.236 0.000 2.610 30 A HA 0.115 4.436 4.320 0.001 0.000 0.299 30 A C 1.645 178.445 177.584 -1.307 0.000 1.487 30 A CA 1.391 53.150 52.037 -0.463 0.000 0.743 30 A CB -1.955 16.979 19.000 -0.111 0.000 1.070 30 A HN 2.486 nan 8.150 nan 0.000 0.439 31 G N -2.262 105.590 108.800 -1.579 0.000 2.159 31 G HA2 0.110 4.071 3.960 0.001 0.000 0.256 31 G HA3 0.110 4.071 3.960 0.001 0.000 0.256 31 G C 1.032 175.644 174.900 -0.481 0.000 0.977 31 G CA 1.613 45.669 45.100 -1.740 0.000 0.652 31 G HN 3.009 nan 8.290 nan 0.000 0.531 32 T N -2.078 112.330 114.554 -0.244 0.000 2.864 32 T HA 0.759 5.110 4.350 0.001 0.000 0.289 32 T C -0.222 174.385 174.700 -0.155 0.000 1.082 32 T CA -1.000 61.110 62.100 0.017 0.000 1.009 32 T CB 2.239 71.140 68.868 0.054 0.000 1.234 32 T HN 0.570 nan 8.240 nan 0.000 0.526 33 L N 1.507 122.522 121.223 -0.347 0.000 2.282 33 L HA 0.509 4.850 4.340 0.001 0.000 0.288 33 L C 0.106 176.864 176.870 -0.186 0.000 1.033 33 L CA -0.665 53.916 54.840 -0.432 0.000 0.807 33 L CB 1.554 43.167 42.059 -0.744 0.000 1.209 33 L HN 0.728 nan 8.230 nan 0.000 0.423 34 Q N 2.952 122.659 119.800 -0.154 0.000 2.357 34 Q HA 0.241 4.582 4.340 0.001 0.000 0.266 34 Q C 0.054 175.936 176.000 -0.197 0.000 1.021 34 Q CA -0.737 54.943 55.803 -0.206 0.000 0.784 34 Q CB 1.556 30.216 28.738 -0.129 0.000 1.243 34 Q HN 0.627 nan 8.270 nan 0.000 0.465 35 L N 1.914 123.005 121.223 -0.219 0.000 2.131 35 L HA 0.088 4.429 4.340 0.001 0.000 0.206 35 L C 0.634 177.421 176.870 -0.140 0.000 1.087 35 L CA 0.780 55.523 54.840 -0.161 0.000 0.767 35 L CB -0.660 41.295 42.059 -0.173 0.000 0.917 35 L HN 0.608 nan 8.230 nan 0.000 0.441 36 C N 0.072 119.269 119.300 -0.171 0.000 2.456 36 C HA 0.419 4.879 4.460 0.001 0.000 0.325 36 C C 0.764 175.676 174.990 -0.130 0.000 1.217 36 C CA -1.391 57.545 59.018 -0.138 0.000 1.687 36 C CB 2.014 29.668 27.740 -0.144 0.000 2.270 36 C HN 0.230 nan 8.230 nan 0.000 0.499 37 K N 1.351 121.697 120.400 -0.090 0.000 2.202 37 K HA 0.512 4.833 4.320 0.001 0.000 0.264 37 K C 0.357 176.928 176.600 -0.049 0.000 1.010 37 K CA 0.238 56.486 56.287 -0.065 0.000 0.940 37 K CB 0.811 33.283 32.500 -0.046 0.000 0.983 37 K HN 0.900 nan 8.250 nan 0.000 0.475 38 T N -1.123 113.419 114.554 -0.020 0.000 2.916 38 T HA 0.319 4.670 4.350 0.001 0.000 0.292 38 T C -0.245 174.473 174.700 0.030 0.000 1.064 38 T CA -1.244 60.862 62.100 0.010 0.000 1.011 38 T CB 1.153 70.045 68.868 0.040 0.000 1.152 38 T HN 0.639 nan 8.240 nan 0.000 0.510 39 N N 0.666 119.403 118.700 0.062 0.000 2.366 39 N HA 0.115 4.855 4.740 0.001 0.000 0.277 39 N C 1.364 176.923 175.510 0.082 0.000 1.275 39 N CA -0.777 52.327 53.050 0.091 0.000 0.964 39 N CB 0.187 38.771 38.487 0.162 0.000 1.167 39 N HN 0.769 nan 8.380 nan 0.000 0.568 40 Q N -1.112 118.719 119.800 0.052 0.000 2.437 40 Q HA -0.153 4.188 4.340 0.001 0.000 0.210 40 Q C 0.129 176.017 176.000 -0.186 0.000 0.972 40 Q CA 1.476 57.221 55.803 -0.098 0.000 0.903 40 Q CB -0.570 28.044 28.738 -0.206 0.000 0.967 40 Q HN 0.778 nan 8.270 nan 0.000 0.486 41 Y N 0.209 120.521 120.300 0.020 0.000 2.468 41 Y HA 0.368 4.919 4.550 0.002 0.000 0.268 41 Y C 1.616 177.538 175.900 0.037 0.000 1.177 41 Y CA 0.264 58.380 58.100 0.026 0.000 1.265 41 Y CB 0.535 39.009 38.460 0.024 0.000 1.103 41 Y HN 0.306 nan 8.280 nan 0.000 0.522 42 G N 0.064 108.952 108.800 0.147 0.000 2.184 42 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 42 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 42 G C 0.219 175.195 174.900 0.128 0.000 0.975 42 G CA 0.423 45.599 45.100 0.127 0.000 0.642 42 G HN 0.278 nan 8.290 nan 0.000 0.536 43 T N 3.987 118.617 114.554 0.127 0.000 2.749 43 T HA 0.508 4.859 4.350 0.001 0.000 0.295 43 T C -1.879 172.842 174.700 0.035 0.000 0.936 43 T CA -0.591 61.556 62.100 0.078 0.000 1.060 43 T CB 2.103 71.005 68.868 0.057 0.000 0.904 43 T HN 0.241 nan 8.240 nan 0.000 0.500 44 P HA 0.155 nan 4.420 nan 0.000 0.271 44 P C -0.223 177.036 177.300 -0.069 0.000 1.216 44 P CA -0.345 62.730 63.100 -0.042 0.000 0.771 44 P CB 0.718 32.377 31.700 -0.069 0.000 0.864 45 L N 2.507 123.693 121.223 -0.062 0.000 2.453 45 L HA 0.178 4.519 4.340 0.001 0.000 0.261 45 L C 1.388 178.200 176.870 -0.098 0.000 1.179 45 L CA -0.405 54.401 54.840 -0.057 0.000 0.813 45 L CB -0.153 41.890 42.059 -0.027 0.000 1.110 45 L HN 0.365 nan 8.230 nan 0.000 0.466 46 Q N 0.487 120.239 119.800 -0.080 0.000 2.312 46 Q HA 0.063 4.403 4.340 0.001 0.000 0.236 46 Q C -0.995 174.997 176.000 -0.013 0.000 0.965 46 Q CA -0.390 55.330 55.803 -0.139 0.000 0.894 46 Q CB 0.477 29.192 28.738 -0.037 0.000 1.225 46 Q HN 0.470 nan 8.270 nan 0.000 0.478 47 W N 0.458 121.696 121.300 -0.103 0.000 6.905 47 W HA -0.235 4.425 4.660 -0.000 0.000 0.419 47 W C -0.467 176.013 176.519 -0.066 0.000 1.653 47 W CA 0.117 57.414 57.345 -0.080 0.000 1.131 47 W CB -1.683 27.739 29.460 -0.063 0.000 2.876 47 W HN 0.265 nan 8.180 nan 0.000 1.563 48 S N 0.083 115.796 115.700 0.021 0.000 2.648 48 S HA 0.977 5.448 4.470 0.001 0.000 0.305 48 S C 0.073 174.662 174.600 -0.019 0.000 1.094 48 S CA -0.381 57.823 58.200 0.006 0.000 0.983 48 S CB 2.179 65.357 63.200 -0.038 0.000 1.101 48 S HN 0.530 nan 8.310 nan 0.000 0.514 49 A N 0.384 123.193 122.820 -0.020 0.000 2.594 49 A HA 0.930 5.251 4.320 0.001 0.000 0.295 49 A C -0.511 177.044 177.584 -0.050 0.000 1.071 49 A CA -0.470 51.544 52.037 -0.038 0.000 0.685 49 A CB 1.622 20.613 19.000 -0.015 0.000 1.285 49 A HN 1.180 nan 8.150 nan 0.000 0.405 50 G N 0.395 109.155 108.800 -0.067 0.000 2.703 50 G HA2 0.664 4.625 3.960 0.001 0.000 0.294 50 G HA3 0.664 4.625 3.960 0.001 0.000 0.294 50 G C -1.478 173.386 174.900 -0.060 0.000 1.451 50 G CA -0.741 44.325 45.100 -0.055 0.000 0.869 50 G HN 0.776 nan 8.290 nan 0.000 0.516 51 R N -0.395 120.090 120.500 -0.025 0.000 2.698 51 R HA 0.759 5.099 4.340 0.001 0.000 0.275 51 R C -1.105 175.183 176.300 -0.020 0.000 1.001 51 R CA -1.021 55.078 56.100 -0.002 0.000 0.896 51 R CB 2.668 33.005 30.300 0.061 0.000 1.218 51 R HN 0.818 nan 8.270 nan 0.000 0.462 52 A N 2.931 125.694 122.820 -0.095 0.000 2.363 52 A HA 0.571 4.892 4.320 0.001 0.000 0.296 52 A C -1.138 176.357 177.584 -0.150 0.000 1.237 52 A CA -0.596 51.312 52.037 -0.216 0.000 0.773 52 A CB 0.503 19.325 19.000 -0.297 0.000 1.153 52 A HN 0.392 nan 8.150 nan 0.000 0.473 53 L N 1.938 123.070 121.223 -0.151 0.000 2.325 53 L HA 0.417 4.757 4.340 0.001 0.000 0.278 53 L C -0.152 176.661 176.870 -0.094 0.000 1.023 53 L CA -0.534 54.245 54.840 -0.102 0.000 0.811 53 L CB 1.005 42.989 42.059 -0.126 0.000 1.249 53 L HN 0.653 nan 8.230 nan 0.000 0.431 54 Y N 1.009 121.188 120.300 -0.201 0.000 2.425 54 Y HA 0.063 4.614 4.550 0.001 0.000 0.331 54 Y C 1.542 177.288 175.900 -0.257 0.000 1.157 54 Y CA 0.227 58.110 58.100 -0.363 0.000 1.372 54 Y CB 1.155 39.260 38.460 -0.591 0.000 1.253 54 Y HN 0.792 nan 8.280 nan 0.000 0.536 55 S N 2.376 117.606 115.700 -0.784 0.000 2.351 55 S HA -0.175 4.296 4.470 0.001 0.000 0.220 55 S C -0.132 174.200 174.600 -0.447 0.000 1.035 55 S CA 1.446 59.320 58.200 -0.544 0.000 1.031 55 S CB -0.350 62.544 63.200 -0.509 0.000 0.928 55 S HN 0.726 nan 8.310 nan 0.000 0.433 56 D N 2.793 122.822 120.400 -0.619 0.000 2.455 56 D HA 0.203 4.844 4.640 0.001 0.000 0.241 56 D C -2.070 174.209 176.300 -0.036 0.000 1.138 56 D CA -1.058 52.816 54.000 -0.211 0.000 0.877 56 D CB 0.363 41.145 40.800 -0.029 0.000 1.187 56 D HN 0.193 nan 8.370 nan 0.000 0.451 57 P HA 0.178 nan 4.420 nan 0.000 0.279 57 P C -0.842 176.495 177.300 0.062 0.000 1.252 57 P CA -0.536 62.565 63.100 0.002 0.000 0.811 57 P CB 1.040 32.726 31.700 -0.023 0.000 1.035 58 V N 2.361 122.307 119.914 0.054 0.000 2.495 58 V HA 0.185 4.306 4.120 0.001 0.000 0.298 58 V C 0.006 176.155 176.094 0.092 0.000 1.031 58 V CA -0.543 61.826 62.300 0.115 0.000 0.871 58 V CB 1.419 33.323 31.823 0.134 0.000 0.988 58 V HN 0.443 nan 8.190 nan 0.000 0.432 59 Q N 3.888 123.752 119.800 0.107 0.000 2.369 59 Q HA 0.335 4.676 4.340 0.001 0.000 0.247 59 Q C 0.798 176.886 176.000 0.147 0.000 1.083 59 Q CA 0.143 55.986 55.803 0.068 0.000 0.905 59 Q CB 0.906 29.676 28.738 0.053 0.000 1.305 59 Q HN 0.682 nan 8.270 nan 0.000 0.465 60 L N 2.145 123.465 121.223 0.162 0.000 2.027 60 L HA 0.044 4.384 4.340 0.001 0.000 0.206 60 L C 0.174 177.340 176.870 0.493 0.000 1.074 60 L CA 1.051 56.108 54.840 0.362 0.000 0.745 60 L CB 0.181 42.522 42.059 0.469 0.000 0.898 60 L HN 0.722 nan 8.230 nan 0.000 0.433 61 W N -2.215 119.161 121.300 0.128 0.000 2.923 61 W HA 0.406 5.066 4.660 0.001 0.000 0.373 61 W C -1.778 174.791 176.519 0.084 0.000 1.205 61 W CA -0.980 56.434 57.345 0.114 0.000 1.180 61 W CB 0.502 30.032 29.460 0.118 0.000 1.477 61 W HN -0.309 nan 8.180 nan 0.000 0.581 62 D N 1.116 121.703 120.400 0.312 0.000 2.646 62 D HA 0.164 4.805 4.640 0.001 0.000 0.245 62 D C 0.348 176.831 176.300 0.305 0.000 1.099 62 D CA -0.477 53.590 54.000 0.113 0.000 0.849 62 D CB 2.880 43.742 40.800 0.104 0.000 1.448 62 D HN 0.494 nan 8.370 nan 0.000 0.489 63 N N 1.216 119.998 118.700 0.136 0.000 2.197 63 N HA -0.071 4.670 4.740 0.001 0.000 0.184 63 N C 0.867 176.483 175.510 0.177 0.000 1.030 63 N CA 0.287 53.504 53.050 0.277 0.000 0.851 63 N CB 0.409 38.991 38.487 0.157 0.000 1.003 63 N HN 0.133 nan 8.380 nan 0.000 0.430 64 K N -0.385 120.073 120.400 0.097 0.000 2.555 64 K HA 0.034 4.355 4.320 0.001 0.000 0.193 64 K C 0.427 177.074 176.600 0.077 0.000 1.032 64 K CA 0.708 57.040 56.287 0.074 0.000 1.004 64 K CB 0.403 32.929 32.500 0.043 0.000 0.804 64 K HN 0.241 nan 8.250 nan 0.000 0.496 65 T N -0.820 113.797 114.554 0.105 0.000 2.992 65 T HA 0.043 4.393 4.350 0.001 0.000 0.255 65 T C -0.015 174.756 174.700 0.120 0.000 0.938 65 T CA -0.290 61.868 62.100 0.097 0.000 0.895 65 T CB 0.609 69.530 68.868 0.088 0.000 1.221 65 T HN 0.200 nan 8.240 nan 0.000 0.512 66 E N 1.315 121.621 120.200 0.176 0.000 3.680 66 E HA -0.187 4.164 4.350 0.001 0.000 0.309 66 E C 0.134 176.833 176.600 0.166 0.000 0.793 66 E CA 0.732 57.238 56.400 0.176 0.000 1.083 66 E CB -1.845 27.916 29.700 0.101 0.000 1.548 66 E HN 0.652 nan 8.360 nan 0.000 0.456 67 S N 0.390 116.191 115.700 0.169 0.000 2.531 67 S HA 0.448 4.918 4.470 0.001 0.000 0.279 67 S C 0.303 175.036 174.600 0.222 0.000 1.305 67 S CA -0.753 57.537 58.200 0.150 0.000 1.058 67 S CB 1.744 65.015 63.200 0.117 0.000 0.899 67 S HN 0.155 nan 8.310 nan 0.000 0.493 68 V N 2.550 122.580 119.914 0.193 0.000 2.612 68 V HA 0.749 4.870 4.120 0.001 0.000 0.301 68 V C 0.730 176.967 176.094 0.238 0.000 1.046 68 V CA -0.709 61.751 62.300 0.266 0.000 0.946 68 V CB 1.313 33.271 31.823 0.224 0.000 1.003 68 V HN 1.187 nan 8.190 nan 0.000 0.459 69 A N 2.987 126.000 122.820 0.323 0.000 2.286 69 A HA 0.756 5.076 4.320 0.001 0.000 0.286 69 A C 0.209 177.983 177.584 0.316 0.000 1.097 69 A CA -0.287 51.922 52.037 0.287 0.000 0.821 69 A CB 0.693 19.884 19.000 0.318 0.000 1.076 69 A HN 0.754 nan 8.150 nan 0.000 0.490 70 S N -0.358 115.465 115.700 0.206 0.000 2.578 70 S HA 0.834 5.304 4.470 0.001 0.000 0.301 70 S C -0.847 173.878 174.600 0.208 0.000 1.091 70 S CA -0.278 57.985 58.200 0.105 0.000 1.032 70 S CB 0.933 64.113 63.200 -0.033 0.000 1.064 70 S HN 0.882 nan 8.310 nan 0.000 0.508 71 F N 0.152 120.199 119.950 0.162 0.000 2.711 71 F HA 0.809 5.337 4.527 0.001 0.000 0.313 71 F C -1.654 174.171 175.800 0.043 0.000 1.141 71 F CA -1.382 56.616 58.000 -0.003 0.000 0.941 71 F CB 0.940 39.986 39.000 0.077 0.000 1.349 71 F HN 0.543 nan 8.300 nan 0.000 0.464 72 Y N 0.174 120.465 120.300 -0.016 0.000 2.513 72 Y HA 0.658 5.209 4.550 0.001 0.000 0.340 72 Y C -1.292 174.568 175.900 -0.068 0.000 1.055 72 Y CA -0.610 57.480 58.100 -0.017 0.000 1.020 72 Y CB 2.253 40.642 38.460 -0.119 0.000 1.301 72 Y HN 1.079 nan 8.280 nan 0.000 0.453 73 T N 4.552 118.682 114.554 -0.706 0.000 2.916 73 T HA 0.491 4.841 4.350 0.001 0.000 0.305 73 T C -2.053 172.265 174.700 -0.638 0.000 1.119 73 T CA -0.532 61.316 62.100 -0.420 0.000 1.008 73 T CB 1.496 70.321 68.868 -0.072 0.000 1.129 73 T HN 0.777 nan 8.240 nan 0.000 0.480 74 E N 2.526 122.626 120.200 -0.168 0.000 2.308 74 E HA 0.638 4.988 4.350 0.001 0.000 0.275 74 E C -1.693 175.102 176.600 0.324 0.000 0.890 74 E CA -0.818 55.529 56.400 -0.088 0.000 0.754 74 E CB 1.325 31.000 29.700 -0.041 0.000 1.207 74 E HN 0.557 nan 8.360 nan 0.000 0.426 75 F N -0.199 119.837 119.950 0.143 0.000 2.678 75 F HA 0.595 5.123 4.527 0.001 0.000 0.308 75 F C -1.008 174.868 175.800 0.127 0.000 1.118 75 F CA -0.909 57.220 58.000 0.214 0.000 0.959 75 F CB 1.233 40.321 39.000 0.147 0.000 1.305 75 F HN 0.209 nan 8.300 nan 0.000 0.443 76 T N 0.499 115.275 114.554 0.369 0.000 2.888 76 T HA 0.849 5.200 4.350 0.001 0.000 0.284 76 T C -1.021 173.891 174.700 0.353 0.000 1.017 76 T CA -0.571 61.628 62.100 0.165 0.000 1.022 76 T CB 1.816 70.749 68.868 0.108 0.000 1.013 76 T HN 1.119 nan 8.240 nan 0.000 0.465 77 F N 0.069 120.105 119.950 0.143 0.000 2.645 77 F HA 0.851 5.379 4.527 0.001 0.000 0.310 77 F C -1.929 173.995 175.800 0.206 0.000 1.102 77 F CA -2.306 55.800 58.000 0.178 0.000 0.952 77 F CB 1.443 40.517 39.000 0.123 0.000 1.326 77 F HN 0.660 nan 8.300 nan 0.000 0.456 78 F N 3.232 123.391 119.950 0.349 0.000 2.529 78 F HA 0.706 5.234 4.527 0.001 0.000 0.320 78 F C -1.607 174.415 175.800 0.370 0.000 1.118 78 F CA -1.141 57.014 58.000 0.259 0.000 0.915 78 F CB 1.749 40.862 39.000 0.188 0.000 1.161 78 F HN 0.557 nan 8.300 nan 0.000 0.445 79 L N 6.551 127.534 121.223 -0.399 0.000 2.272 79 L HA 0.357 4.697 4.340 0.001 0.000 0.284 79 L C -0.165 176.496 176.870 -0.348 0.000 1.045 79 L CA -0.635 54.091 54.840 -0.190 0.000 0.842 79 L CB 0.934 42.914 42.059 -0.131 0.000 1.224 79 L HN 0.568 nan 8.230 nan 0.000 0.430 80 K N 5.241 125.746 120.400 0.175 0.000 2.262 80 K HA 0.396 4.717 4.320 0.001 0.000 0.288 80 K C -0.674 176.029 176.600 0.173 0.000 1.090 80 K CA -0.201 56.315 56.287 0.380 0.000 0.918 80 K CB 0.257 33.114 32.500 0.596 0.000 1.139 80 K HN 0.528 nan 8.250 nan 0.000 0.462 81 I N 3.828 124.455 120.570 0.094 0.000 2.377 81 I HA 0.128 4.299 4.170 0.001 0.000 0.293 81 I C 0.914 177.120 176.117 0.149 0.000 0.987 81 I CA -0.554 60.793 61.300 0.078 0.000 1.185 81 I CB 2.024 39.984 38.000 -0.067 0.000 1.341 81 I HN 0.626 nan 8.210 nan 0.000 0.455 82 T N 0.435 115.100 114.554 0.186 0.000 3.231 82 T HA 0.517 4.868 4.350 0.001 0.000 0.292 82 T C 0.194 174.925 174.700 0.052 0.000 1.001 82 T CA -0.374 61.824 62.100 0.164 0.000 0.920 82 T CB 0.300 69.296 68.868 0.213 0.000 1.140 82 T HN 0.771 nan 8.240 nan 0.000 0.525 83 G N 1.404 110.138 108.800 -0.110 0.000 2.663 83 G HA2 0.433 4.393 3.960 0.001 0.000 0.299 83 G HA3 0.433 4.393 3.960 0.001 0.000 0.299 83 G C -0.257 174.396 174.900 -0.412 0.000 1.372 83 G CA -0.429 44.164 45.100 -0.846 0.000 0.781 83 G HN 0.108 nan 8.290 nan 0.000 0.491 84 N N -0.940 117.426 118.700 -0.557 0.000 2.336 84 N HA 0.174 4.915 4.740 0.001 0.000 0.189 84 N C 0.898 176.502 175.510 0.157 0.000 1.113 84 N CA 0.617 53.600 53.050 -0.111 0.000 0.858 84 N CB 0.869 39.247 38.487 -0.180 0.000 0.970 84 N HN 0.740 nan 8.380 nan 0.000 0.471 85 G N 1.551 110.525 108.800 0.290 0.000 4.959 85 G HA2 0.268 4.229 3.960 0.001 0.000 0.297 85 G HA3 0.268 4.229 3.960 0.001 0.000 0.297 85 G C -2.809 172.459 174.900 0.613 0.000 1.351 85 G CA -0.974 44.499 45.100 0.621 0.000 1.016 85 G HN 0.143 nan 8.290 nan 0.000 0.592 86 P HA 0.375 nan 4.420 nan 0.000 0.264 86 P C -0.246 177.151 177.300 0.161 0.000 1.193 86 P CA 0.355 63.568 63.100 0.187 0.000 0.763 86 P CB 1.801 33.475 31.700 -0.042 0.000 0.810 87 A N 2.929 125.745 122.820 -0.008 0.000 2.604 87 A HA 0.443 4.763 4.320 0.001 0.000 0.295 87 A C -0.287 177.184 177.584 -0.189 0.000 1.067 87 A CA -0.512 51.462 52.037 -0.104 0.000 0.683 87 A CB 0.886 19.634 19.000 -0.420 0.000 1.281 87 A HN 0.370 nan 8.150 nan 0.000 0.407 88 D N -0.105 120.197 120.400 -0.164 0.000 2.417 88 D HA 0.439 5.080 4.640 0.001 0.000 0.207 88 D C 0.942 177.253 176.300 0.017 0.000 1.075 88 D CA 1.610 55.564 54.000 -0.077 0.000 0.851 88 D CB 0.849 41.577 40.800 -0.120 0.000 0.976 88 D HN 1.336 nan 8.370 nan 0.000 0.505 89 G N 0.157 108.954 108.800 -0.005 0.000 2.297 89 G HA2 0.107 4.068 3.960 0.001 0.000 0.209 89 G HA3 0.107 4.068 3.960 0.001 0.000 0.209 89 G C -1.438 173.454 174.900 -0.013 0.000 1.267 89 G CA -0.462 44.666 45.100 0.046 0.000 1.127 89 G HN 0.368 nan 8.290 nan 0.000 0.498 90 L N -3.250 117.985 121.223 0.019 0.000 2.654 90 L HA 1.058 5.399 4.340 0.001 0.000 0.257 90 L C -0.296 176.654 176.870 0.134 0.000 1.093 90 L CA -0.581 54.237 54.840 -0.036 0.000 0.903 90 L CB 1.497 43.417 42.059 -0.232 0.000 1.520 90 L HN 2.537 nan 8.230 nan 0.000 0.402 91 A N 0.319 123.210 122.820 0.118 0.000 2.605 91 A HA 0.714 5.034 4.320 0.001 0.000 0.294 91 A C -1.978 175.767 177.584 0.269 0.000 1.062 91 A CA -0.363 51.838 52.037 0.272 0.000 0.682 91 A CB 1.363 20.456 19.000 0.155 0.000 1.278 91 A HN 0.819 nan 8.150 nan 0.000 0.410 92 F N 2.032 122.146 119.950 0.274 0.000 2.422 92 F HA 0.855 5.383 4.527 0.001 0.000 0.333 92 F C -0.680 175.284 175.800 0.273 0.000 1.095 92 F CA -1.191 56.917 58.000 0.179 0.000 1.038 92 F CB 1.071 40.278 39.000 0.344 0.000 1.156 92 F HN 0.759 nan 8.300 nan 0.000 0.483 93 F N 3.802 123.150 119.950 -1.005 0.000 2.713 93 F HA 0.785 5.313 4.527 0.002 0.000 0.311 93 F C -2.570 172.786 175.800 -0.740 0.000 1.141 93 F CA -1.512 56.079 58.000 -0.681 0.000 0.939 93 F CB 1.122 39.902 39.000 -0.367 0.000 1.325 93 F HN 0.316 nan 8.300 nan 0.000 0.453 94 L N 2.335 123.357 121.223 -0.334 0.000 2.386 94 L HA 0.988 5.328 4.340 0.001 0.000 0.271 94 L C -0.368 176.490 176.870 -0.020 0.000 0.993 94 L CA -0.552 54.107 54.840 -0.302 0.000 0.819 94 L CB 1.746 43.681 42.059 -0.208 0.000 1.294 94 L HN 1.142 nan 8.230 nan 0.000 0.414 95 A N 2.857 125.661 122.820 -0.026 0.000 2.610 95 A HA 0.898 5.218 4.320 0.001 0.000 0.291 95 A C -3.000 174.586 177.584 0.004 0.000 1.086 95 A CA -1.458 50.604 52.037 0.042 0.000 0.677 95 A CB 1.275 20.357 19.000 0.138 0.000 1.278 95 A HN 0.401 nan 8.150 nan 0.000 0.414 96 P HA 0.153 nan 4.420 nan 0.000 0.266 96 P C -1.965 175.324 177.300 -0.018 0.000 1.193 96 P CA -0.501 62.597 63.100 -0.003 0.000 0.770 96 P CB 0.202 31.901 31.700 -0.001 0.000 0.836 97 P HA -0.190 nan 4.420 nan 0.000 0.218 97 P C 0.522 177.799 177.300 -0.039 0.000 1.146 97 P CA 1.572 64.646 63.100 -0.044 0.000 0.813 97 P CB -0.205 31.466 31.700 -0.047 0.000 0.778 98 D N -2.176 118.206 120.400 -0.030 0.000 2.358 98 D HA 0.041 4.682 4.640 0.001 0.000 0.224 98 D C 0.148 176.432 176.300 -0.027 0.000 1.123 98 D CA -0.145 53.837 54.000 -0.029 0.000 0.833 98 D CB -0.674 40.110 40.800 -0.027 0.000 0.946 98 D HN -0.060 nan 8.370 nan 0.000 0.505 99 S N 0.096 115.784 115.700 -0.020 0.000 2.531 99 S HA 0.197 4.668 4.470 0.001 0.000 0.279 99 S C -0.351 174.234 174.600 -0.026 0.000 1.305 99 S CA -0.458 57.726 58.200 -0.026 0.000 1.058 99 S CB 0.756 63.949 63.200 -0.011 0.000 0.899 99 S HN 0.165 nan 8.310 nan 0.000 0.493 100 D N 2.230 122.600 120.400 -0.050 0.000 2.392 100 D HA 0.280 4.921 4.640 0.001 0.000 0.246 100 D C -0.348 175.902 176.300 -0.084 0.000 1.013 100 D CA -0.619 53.351 54.000 -0.049 0.000 0.993 100 D CB 1.841 42.615 40.800 -0.042 0.000 1.219 100 D HN 0.413 nan 8.370 nan 0.000 0.538 101 V N 2.294 122.163 119.914 -0.075 0.000 2.814 101 V HA 0.029 4.150 4.120 0.001 0.000 0.307 101 V C 0.367 176.399 176.094 -0.102 0.000 1.089 101 V CA 0.603 62.841 62.300 -0.103 0.000 1.212 101 V CB 0.286 32.069 31.823 -0.066 0.000 0.912 101 V HN 0.443 nan 8.190 nan 0.000 0.497 102 K N 3.770 124.094 120.400 -0.126 0.000 2.264 102 K HA 0.418 4.739 4.320 0.001 0.000 0.272 102 K C -0.411 176.168 176.600 -0.034 0.000 1.003 102 K CA -0.635 55.594 56.287 -0.096 0.000 1.266 102 K CB -0.019 32.402 32.500 -0.132 0.000 1.820 102 K HN 0.734 nan 8.250 nan 0.000 0.818 103 D N 0.297 120.697 120.400 -0.001 0.000 2.362 103 D HA 0.279 4.920 4.640 0.001 0.000 0.242 103 D C 0.069 176.495 176.300 0.209 0.000 1.132 103 D CA 0.142 54.204 54.000 0.103 0.000 0.907 103 D CB 0.765 41.616 40.800 0.085 0.000 1.195 103 D HN 0.495 nan 8.370 nan 0.000 0.429 104 A N 1.214 124.184 122.820 0.251 0.000 2.710 104 A HA 0.756 5.077 4.320 0.001 0.000 0.253 104 A C 1.198 178.941 177.584 0.266 0.000 1.658 104 A CA 0.166 52.336 52.037 0.221 0.000 0.851 104 A CB -0.661 18.480 19.000 0.236 0.000 1.658 104 A HN 0.804 nan 8.150 nan 0.000 0.585 105 G N -0.512 108.325 108.800 0.062 0.000 2.566 105 G HA2 -0.312 3.649 3.960 0.001 0.000 0.280 105 G HA3 -0.312 3.649 3.960 0.001 0.000 0.280 105 G C 0.735 175.556 174.900 -0.131 0.000 1.225 105 G CA 0.865 45.875 45.100 -0.149 0.000 0.966 105 G HN 1.455 nan 8.290 nan 0.000 0.560 106 E N 0.359 120.434 120.200 -0.209 0.000 2.401 106 E HA -0.135 4.216 4.350 0.001 0.000 0.199 106 E C 1.836 178.332 176.600 -0.173 0.000 1.023 106 E CA 1.997 58.294 56.400 -0.171 0.000 0.859 106 E CB -0.275 29.356 29.700 -0.115 0.000 0.780 106 E HN 0.795 nan 8.360 nan 0.000 0.523 107 Y N 0.741 121.132 120.300 0.151 0.000 2.529 107 Y HA 0.233 4.783 4.550 0.001 0.000 0.290 107 Y C 1.258 177.229 175.900 0.119 0.000 1.177 107 Y CA -0.037 58.153 58.100 0.151 0.000 1.305 107 Y CB -0.076 38.472 38.460 0.147 0.000 1.047 107 Y HN -0.142 nan 8.280 nan 0.000 0.522 108 L N -0.072 121.231 121.223 0.133 0.000 4.137 108 L HA -0.371 3.970 4.340 0.001 0.000 0.421 108 L C 1.476 178.323 176.870 -0.038 0.000 1.162 108 L CA 0.862 55.724 54.840 0.036 0.000 0.978 108 L CB -2.020 40.065 42.059 0.044 0.000 1.957 108 L HN 0.575 nan 8.230 nan 0.000 0.978 109 G N -1.240 107.561 108.800 0.001 0.000 2.162 109 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 109 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 109 G C 0.646 175.395 174.900 -0.252 0.000 0.976 109 G CA 0.561 45.602 45.100 -0.097 0.000 0.655 109 G HN 0.426 nan 8.290 nan 0.000 0.533 110 L N -2.082 118.985 121.223 -0.259 0.000 2.357 110 L HA 0.468 4.808 4.340 0.001 0.000 0.211 110 L C 1.009 177.452 176.870 -0.712 0.000 1.075 110 L CA 0.372 54.838 54.840 -0.623 0.000 0.830 110 L CB 0.027 41.620 42.059 -0.777 0.000 0.996 110 L HN 0.168 nan 8.230 nan 0.000 0.467 111 F N -1.387 118.494 119.950 -0.115 0.000 2.631 111 F HA 0.422 4.950 4.527 0.002 0.000 0.328 111 F C 0.092 175.724 175.800 -0.279 0.000 1.067 111 F CA -1.179 56.723 58.000 -0.162 0.000 0.969 111 F CB 0.630 39.548 39.000 -0.137 0.000 1.332 111 F HN -0.244 nan 8.300 nan 0.000 0.490 112 N N 0.442 119.066 118.700 -0.128 0.000 2.492 112 N HA 0.282 5.023 4.740 0.001 0.000 0.289 112 N C 0.549 175.692 175.510 -0.613 0.000 1.133 112 N CA -0.513 52.352 53.050 -0.307 0.000 0.961 112 N CB 1.619 40.005 38.487 -0.169 0.000 1.186 112 N HN 0.535 nan 8.380 nan 0.000 0.493 113 K N 0.149 120.134 120.400 -0.692 0.000 2.074 113 K HA -0.151 4.170 4.320 0.001 0.000 0.209 113 K C 1.688 178.129 176.600 -0.265 0.000 1.048 113 K CA 1.752 57.661 56.287 -0.629 0.000 0.926 113 K CB -0.089 32.300 32.500 -0.185 0.000 0.713 113 K HN 0.582 nan 8.250 nan 0.000 0.444 114 S N 0.049 115.639 115.700 -0.182 0.000 2.461 114 S HA -0.069 4.402 4.470 0.001 0.000 0.228 114 S C 1.766 176.315 174.600 -0.085 0.000 1.005 114 S CA 1.209 59.351 58.200 -0.096 0.000 0.942 114 S CB -0.201 62.956 63.200 -0.072 0.000 0.776 114 S HN 0.401 nan 8.310 nan 0.000 0.514 115 T N -2.954 111.535 114.554 -0.108 0.000 3.111 115 T HA 0.636 4.986 4.350 0.001 0.000 0.284 115 T C 1.562 176.216 174.700 -0.077 0.000 0.983 115 T CA 0.225 62.285 62.100 -0.067 0.000 0.900 115 T CB 0.219 69.068 68.868 -0.032 0.000 1.132 115 T HN 0.358 nan 8.240 nan 0.000 0.531 116 A N 2.509 125.236 122.820 -0.155 0.000 1.986 116 A HA -0.053 4.268 4.320 0.001 0.000 0.220 116 A C 2.344 179.681 177.584 -0.411 0.000 1.171 116 A CA 1.996 53.860 52.037 -0.288 0.000 0.640 116 A CB -1.174 17.677 19.000 -0.248 0.000 0.811 116 A HN 0.727 nan 8.150 nan 0.000 0.451 117 T N -3.199 111.216 114.554 -0.231 0.000 3.186 117 T HA 0.338 4.689 4.350 0.001 0.000 0.257 117 T C 0.246 174.876 174.700 -0.116 0.000 1.029 117 T CA -0.189 61.790 62.100 -0.201 0.000 0.916 117 T CB -0.006 68.794 68.868 -0.114 0.000 1.041 117 T HN 0.457 nan 8.240 nan 0.000 0.562 118 Q N 1.435 121.181 119.800 -0.090 0.000 2.607 118 Q HA 0.276 4.617 4.340 0.001 0.000 0.247 118 Q C -2.231 173.762 176.000 -0.012 0.000 1.033 118 Q CA -2.288 53.491 55.803 -0.040 0.000 0.769 118 Q CB 2.025 30.748 28.738 -0.025 0.000 1.169 118 Q HN 0.157 nan 8.270 nan 0.000 0.508 119 P HA -0.287 nan 4.420 nan 0.000 0.216 119 P C 1.287 178.608 177.300 0.036 0.000 1.154 119 P CA 1.698 64.813 63.100 0.025 0.000 0.865 119 P CB 0.182 31.890 31.700 0.013 0.000 0.789 120 S N -1.039 114.673 115.700 0.021 0.000 2.469 120 S HA -0.106 4.364 4.470 0.001 0.000 0.238 120 S C 1.428 176.042 174.600 0.022 0.000 0.998 120 S CA 1.028 59.241 58.200 0.021 0.000 0.957 120 S CB -0.841 62.368 63.200 0.014 0.000 0.764 120 S HN 0.248 nan 8.310 nan 0.000 0.514 121 K N 0.988 121.402 120.400 0.023 0.000 2.397 121 K HA 0.301 4.621 4.320 0.001 0.000 0.202 121 K C -0.329 176.291 176.600 0.033 0.000 1.022 121 K CA -0.168 56.131 56.287 0.020 0.000 1.141 121 K CB 0.214 32.719 32.500 0.008 0.000 0.857 121 K HN 0.328 nan 8.250 nan 0.000 0.514 122 N N 0.885 119.617 118.700 0.054 0.000 2.405 122 N HA 0.236 4.977 4.740 0.001 0.000 0.285 122 N C -0.955 174.578 175.510 0.039 0.000 1.262 122 N CA -0.546 52.540 53.050 0.061 0.000 0.773 122 N CB 1.803 40.392 38.487 0.170 0.000 1.490 122 N HN -0.072 nan 8.380 nan 0.000 0.486 123 Q N 1.059 120.859 119.800 -0.001 0.000 3.300 123 Q HA 0.433 4.774 4.340 0.001 0.000 0.271 123 Q C -1.639 174.343 176.000 -0.030 0.000 0.926 123 Q CA -0.266 55.541 55.803 0.006 0.000 0.788 123 Q CB 1.683 30.427 28.738 0.012 0.000 1.385 123 Q HN 0.299 nan 8.270 nan 0.000 0.424 124 V N 0.668 120.565 119.914 -0.029 0.000 2.924 124 V HA 0.523 4.643 4.120 0.001 0.000 0.300 124 V C -1.738 174.361 176.094 0.009 0.000 1.227 124 V CA -0.546 61.715 62.300 -0.065 0.000 0.954 124 V CB 2.353 33.993 31.823 -0.306 0.000 1.055 124 V HN 0.209 nan 8.190 nan 0.000 0.429 125 V N 5.700 125.637 119.914 0.038 0.000 2.540 125 V HA 1.028 5.149 4.120 0.001 0.000 0.302 125 V C 0.245 176.395 176.094 0.094 0.000 1.035 125 V CA 0.312 62.657 62.300 0.076 0.000 0.873 125 V CB 1.394 33.257 31.823 0.067 0.000 0.992 125 V HN 1.422 nan 8.190 nan 0.000 0.428 126 A N 3.808 126.706 122.820 0.130 0.000 2.609 126 A HA 0.892 5.213 4.320 0.001 0.000 0.291 126 A C -1.569 176.118 177.584 0.172 0.000 1.096 126 A CA -0.565 51.569 52.037 0.161 0.000 0.684 126 A CB 2.111 21.190 19.000 0.132 0.000 1.282 126 A HN 0.611 nan 8.150 nan 0.000 0.412 127 V N 2.058 122.104 119.914 0.220 0.000 2.378 127 V HA 0.447 4.568 4.120 0.001 0.000 0.288 127 V C -0.126 175.944 176.094 -0.040 0.000 1.016 127 V CA -0.304 62.047 62.300 0.085 0.000 0.840 127 V CB 1.169 33.093 31.823 0.169 0.000 0.994 127 V HN 1.003 nan 8.190 nan 0.000 0.431 128 E N 4.180 124.261 120.200 -0.198 0.000 2.222 128 E HA 0.685 5.035 4.350 0.001 0.000 0.272 128 E C -1.585 174.668 176.600 -0.578 0.000 0.982 128 E CA -0.728 55.560 56.400 -0.186 0.000 0.842 128 E CB 1.773 31.460 29.700 -0.022 0.000 1.144 128 E HN 0.405 nan 8.360 nan 0.000 0.397 129 F N 1.269 121.162 119.950 -0.096 0.000 2.564 129 F HA 0.219 4.747 4.527 0.001 0.000 0.368 129 F C -0.425 175.417 175.800 0.071 0.000 1.127 129 F CA -0.985 56.896 58.000 -0.199 0.000 1.170 129 F CB 1.208 39.970 39.000 -0.396 0.000 1.397 129 F HN 0.428 nan 8.300 nan 0.000 0.493 130 D N 1.843 122.286 120.400 0.072 0.000 2.339 130 D HA 0.082 4.723 4.640 0.001 0.000 0.241 130 D C 1.132 177.499 176.300 0.110 0.000 1.183 130 D CA 0.170 54.157 54.000 -0.022 0.000 0.859 130 D CB 1.345 41.852 40.800 -0.488 0.000 1.067 130 D HN 0.552 nan 8.370 nan 0.000 0.484 131 T N 1.069 115.725 114.554 0.169 0.000 3.144 131 T HA 0.085 4.436 4.350 0.001 0.000 0.249 131 T C 0.318 175.130 174.700 0.185 0.000 1.089 131 T CA -0.606 61.545 62.100 0.084 0.000 0.989 131 T CB -0.027 68.828 68.868 -0.022 0.000 0.992 131 T HN 0.369 nan 8.240 nan 0.000 0.540 132 W N 1.691 122.986 121.300 -0.008 0.000 3.132 132 W HA 0.392 5.052 4.660 -0.001 0.000 0.337 132 W C -1.759 174.773 176.519 0.022 0.000 1.082 132 W CA -0.696 56.650 57.345 0.001 0.000 1.242 132 W CB 1.821 31.260 29.460 -0.035 0.000 1.354 132 W HN -0.141 nan 8.180 nan 0.000 0.461 133 T N 5.468 119.835 114.554 -0.311 0.000 2.779 133 T HA 0.132 4.483 4.350 0.001 0.000 0.296 133 T C -0.107 174.460 174.700 -0.221 0.000 0.938 133 T CA 0.393 62.373 62.100 -0.200 0.000 1.119 133 T CB 0.280 68.986 68.868 -0.271 0.000 0.891 133 T HN 0.262 nan 8.240 nan 0.000 0.526 134 N N 4.399 123.011 118.700 -0.146 0.000 2.430 134 N HA 0.314 5.055 4.740 0.001 0.000 0.292 134 N C -1.582 173.687 175.510 -0.403 0.000 1.051 134 N CA -1.714 51.197 53.050 -0.232 0.000 0.917 134 N CB 1.665 39.869 38.487 -0.472 0.000 1.164 134 N HN 0.319 nan 8.380 nan 0.000 0.484 135 P HA 0.053 nan 4.420 nan 0.000 0.245 135 P C -0.219 176.964 177.300 -0.194 0.000 1.203 135 P CA 0.626 63.610 63.100 -0.194 0.000 0.792 135 P CB 0.405 32.052 31.700 -0.088 0.000 0.997 136 N N 0.994 119.554 118.700 -0.233 0.000 2.205 136 N HA -0.084 4.657 4.740 0.001 0.000 0.186 136 N C 0.576 176.103 175.510 0.028 0.000 1.015 136 N CA 1.157 54.165 53.050 -0.071 0.000 0.862 136 N CB -0.696 37.817 38.487 0.044 0.000 0.986 136 N HN 0.360 nan 8.380 nan 0.000 0.429 137 F N -3.238 116.714 119.950 0.004 0.000 2.662 137 F HA 0.684 5.212 4.527 0.003 0.000 0.312 137 F C -3.117 172.664 175.800 -0.031 0.000 1.113 137 F CA -3.320 54.673 58.000 -0.011 0.000 0.951 137 F CB 0.387 39.379 39.000 -0.014 0.000 1.344 137 F HN -0.346 nan 8.300 nan 0.000 0.462 138 P HA 0.311 nan 4.420 nan 0.000 0.271 138 P C -1.380 175.986 177.300 0.110 0.000 1.220 138 P CA 0.223 63.370 63.100 0.079 0.000 0.768 138 P CB 0.660 32.395 31.700 0.060 0.000 0.848 139 E N 2.138 122.301 120.200 -0.062 0.000 2.392 139 E HA 0.399 4.750 4.350 0.001 0.000 0.281 139 E C -3.127 173.270 176.600 -0.338 0.000 1.088 139 E CA -2.077 54.234 56.400 -0.147 0.000 0.850 139 E CB -0.184 29.518 29.700 0.003 0.000 1.267 139 E HN 0.028 nan 8.360 nan 0.000 0.438 140 P HA -0.041 nan 4.420 nan 0.000 0.264 140 P C 0.467 177.358 177.300 -0.682 0.000 1.179 140 P CA 0.333 62.936 63.100 -0.828 0.000 0.763 140 P CB 0.565 31.532 31.700 -1.222 0.000 0.806 141 S N 1.044 116.367 115.700 -0.628 0.000 2.607 141 S HA 0.001 4.472 4.470 0.001 0.000 0.224 141 S C 0.354 174.823 174.600 -0.219 0.000 0.969 141 S CA 0.094 58.096 58.200 -0.330 0.000 0.927 141 S CB -0.977 62.117 63.200 -0.176 0.000 0.772 141 S HN 0.487 nan 8.310 nan 0.000 0.533 142 Y N -0.368 119.931 120.300 -0.000 0.000 2.602 142 Y HA 0.784 5.335 4.550 0.001 0.000 0.342 142 Y C -0.050 175.969 175.900 0.198 0.000 1.029 142 Y CA -2.285 55.846 58.100 0.053 0.000 1.080 142 Y CB 0.449 38.945 38.460 0.060 0.000 1.284 142 Y HN -0.271 nan 8.280 nan 0.000 0.485 143 R N 2.468 123.203 120.500 0.391 0.000 2.698 143 R HA 0.143 4.484 4.340 0.001 0.000 0.266 143 R C -0.207 176.459 176.300 0.610 0.000 1.026 143 R CA 0.331 56.639 56.100 0.348 0.000 1.102 143 R CB -0.772 29.600 30.300 0.120 0.000 0.978 143 R HN 1.116 nan 8.270 nan 0.000 0.436 144 H N -0.846 118.495 119.070 0.452 0.000 2.967 144 H HA 0.467 5.023 4.556 0.001 0.000 0.318 144 H C -0.963 174.502 175.328 0.229 0.000 1.375 144 H CA -0.877 55.409 56.048 0.398 0.000 1.132 144 H CB 0.979 30.915 29.762 0.290 0.000 1.848 144 H HN 0.398 nan 8.280 nan 0.000 0.524 145 I N 0.532 121.161 120.570 0.099 0.000 2.493 145 I HA 0.639 4.810 4.170 0.001 0.000 0.298 145 I C 0.387 176.482 176.117 -0.037 0.000 0.998 145 I CA -0.388 60.773 61.300 -0.232 0.000 1.137 145 I CB 2.095 39.863 38.000 -0.387 0.000 1.310 145 I HN 0.852 nan 8.210 nan 0.000 0.445 146 G N 5.257 113.977 108.800 -0.133 0.000 2.677 146 G HA2 0.674 4.634 3.960 0.001 0.000 0.291 146 G HA3 0.674 4.634 3.960 0.001 0.000 0.291 146 G C -1.533 173.337 174.900 -0.050 0.000 1.435 146 G CA -0.536 44.557 45.100 -0.012 0.000 0.826 146 G HN 0.412 nan 8.290 nan 0.000 0.491 147 I N 1.464 122.024 120.570 -0.016 0.000 2.339 147 I HA 0.305 4.475 4.170 0.001 0.000 0.290 147 I C -0.941 175.176 176.117 0.000 0.000 0.994 147 I CA -0.957 60.347 61.300 0.007 0.000 1.191 147 I CB 1.843 39.850 38.000 0.011 0.000 1.343 147 I HN 0.180 nan 8.210 nan 0.000 0.458 148 N N 6.026 124.760 118.700 0.056 0.000 2.392 148 N HA 0.405 5.146 4.740 0.001 0.000 0.283 148 N C -0.919 174.657 175.510 0.110 0.000 1.003 148 N CA -0.419 52.679 53.050 0.080 0.000 0.892 148 N CB 2.510 41.096 38.487 0.165 0.000 1.193 148 N HN 0.155 nan 8.380 nan 0.000 0.487 149 V N 3.202 123.162 119.914 0.077 0.000 2.284 149 V HA 0.279 4.399 4.120 0.001 0.000 0.274 149 V C 0.373 176.533 176.094 0.110 0.000 1.023 149 V CA -0.774 61.579 62.300 0.088 0.000 0.808 149 V CB 0.228 32.086 31.823 0.058 0.000 1.035 149 V HN 0.680 nan 8.190 nan 0.000 0.445 150 N N 1.852 120.665 118.700 0.188 0.000 2.681 150 N HA -0.189 4.552 4.740 0.001 0.000 0.250 150 N C 0.087 175.757 175.510 0.267 0.000 1.133 150 N CA 1.625 54.828 53.050 0.256 0.000 0.732 150 N CB -0.466 38.097 38.487 0.128 0.000 1.107 150 N HN 0.815 nan 8.380 nan 0.000 0.559 151 S N -0.870 114.901 115.700 0.117 0.000 2.537 151 S HA 0.485 4.956 4.470 0.001 0.000 0.271 151 S C 0.399 174.526 174.600 -0.789 0.000 1.148 151 S CA -0.724 57.217 58.200 -0.433 0.000 0.868 151 S CB 1.215 64.272 63.200 -0.238 0.000 1.115 151 S HN 0.034 nan 8.310 nan 0.000 0.461 152 I N 4.006 123.816 120.570 -1.267 0.000 3.291 152 I HA 0.281 4.452 4.170 0.001 0.000 0.279 152 I C -0.054 175.718 176.117 -0.576 0.000 1.294 152 I CA 0.870 61.605 61.300 -0.943 0.000 1.428 152 I CB 0.079 37.470 38.000 -1.015 0.000 1.070 152 I HN 0.464 nan 8.210 nan 0.000 0.478 153 V N 1.912 121.557 119.914 -0.449 0.000 2.334 153 V HA 0.254 4.375 4.120 0.001 0.000 0.267 153 V C 0.644 176.676 176.094 -0.104 0.000 1.040 153 V CA -0.553 61.632 62.300 -0.193 0.000 0.866 153 V CB 0.316 32.059 31.823 -0.134 0.000 1.019 153 V HN 0.214 nan 8.190 nan 0.000 0.468 154 S N 3.422 119.101 115.700 -0.034 0.000 2.563 154 S HA 0.051 4.522 4.470 0.001 0.000 0.284 154 S C 1.371 175.929 174.600 -0.070 0.000 1.331 154 S CA -0.118 58.064 58.200 -0.030 0.000 1.047 154 S CB 1.413 64.625 63.200 0.021 0.000 0.859 154 S HN 0.798 nan 8.310 nan 0.000 0.514 155 V N -0.701 119.134 119.914 -0.131 0.000 3.052 155 V HA 0.527 4.648 4.120 0.001 0.000 0.254 155 V C 0.591 176.538 176.094 -0.244 0.000 1.100 155 V CA 0.830 63.005 62.300 -0.207 0.000 1.112 155 V CB -1.199 30.414 31.823 -0.350 0.000 0.738 155 V HN 0.896 nan 8.190 nan 0.000 0.469 156 A N 0.247 122.948 122.820 -0.198 0.000 2.566 156 A HA 0.778 5.098 4.320 0.001 0.000 0.297 156 A C -0.275 177.308 177.584 -0.000 0.000 1.059 156 A CA 0.220 52.213 52.037 -0.074 0.000 0.691 156 A CB 1.528 20.504 19.000 -0.041 0.000 1.282 156 A HN 0.710 nan 8.150 nan 0.000 0.401 157 T N -0.670 113.917 114.554 0.055 0.000 2.865 157 T HA 0.875 5.226 4.350 0.001 0.000 0.294 157 T C -1.199 173.594 174.700 0.155 0.000 1.119 157 T CA -0.881 61.282 62.100 0.106 0.000 1.007 157 T CB 1.991 70.908 68.868 0.082 0.000 1.225 157 T HN 0.536 nan 8.240 nan 0.000 0.515 158 K N 0.905 121.431 120.400 0.211 0.000 2.513 158 K HA 0.400 4.721 4.320 0.001 0.000 0.251 158 K C -0.675 176.129 176.600 0.341 0.000 0.939 158 K CA -0.699 55.733 56.287 0.241 0.000 0.793 158 K CB 2.845 35.469 32.500 0.206 0.000 1.241 158 K HN 0.822 nan 8.250 nan 0.000 0.431 159 R N 1.744 122.436 120.500 0.320 0.000 2.570 159 R HA 0.024 4.365 4.340 0.001 0.000 0.277 159 R C -0.747 175.787 176.300 0.391 0.000 1.039 159 R CA 0.014 56.276 56.100 0.271 0.000 1.065 159 R CB 0.419 30.582 30.300 -0.228 0.000 0.964 159 R HN 0.447 nan 8.270 nan 0.000 0.428 160 W N 6.436 127.823 121.300 0.145 0.000 2.296 160 W HA 0.241 4.902 4.660 0.001 0.000 0.316 160 W C -0.880 175.681 176.519 0.069 0.000 1.022 160 W CA -1.185 56.134 57.345 -0.043 0.000 1.324 160 W CB 0.715 30.130 29.460 -0.075 0.000 1.227 160 W HN 0.578 nan 8.180 nan 0.000 0.409 161 E N 3.388 123.810 120.200 0.369 0.000 2.452 161 E HA -0.093 4.258 4.350 0.001 0.000 0.261 161 E C 0.959 177.538 176.600 -0.035 0.000 0.987 161 E CA 0.586 57.082 56.400 0.161 0.000 0.926 161 E CB 0.824 30.648 29.700 0.208 0.000 0.934 161 E HN 0.445 nan 8.360 nan 0.000 0.452 162 D N 1.299 121.697 120.400 -0.003 0.000 2.219 162 D HA -0.134 4.506 4.640 0.001 0.000 0.205 162 D C 1.696 178.046 176.300 0.083 0.000 0.970 162 D CA 1.319 55.358 54.000 0.066 0.000 0.851 162 D CB -0.018 40.844 40.800 0.103 0.000 0.943 162 D HN 0.449 nan 8.370 nan 0.000 0.488 163 S N 0.602 116.306 115.700 0.006 0.000 2.400 163 S HA -0.164 4.307 4.470 0.001 0.000 0.232 163 S C 1.495 176.054 174.600 -0.067 0.000 1.025 163 S CA 1.059 59.252 58.200 -0.011 0.000 0.993 163 S CB 0.006 63.194 63.200 -0.019 0.000 0.808 163 S HN 0.043 nan 8.310 nan 0.000 0.478 164 D N 1.405 121.700 120.400 -0.174 0.000 2.201 164 D HA 0.223 4.864 4.640 0.001 0.000 0.209 164 D C 1.987 178.055 176.300 -0.386 0.000 0.961 164 D CA 0.712 54.425 54.000 -0.479 0.000 0.861 164 D CB -0.283 40.078 40.800 -0.731 0.000 0.997 164 D HN 0.413 nan 8.370 nan 0.000 0.486 165 I N 0.150 120.467 120.570 -0.422 0.000 2.163 165 I HA -0.254 3.916 4.170 0.001 0.000 0.243 165 I C 1.361 177.222 176.117 -0.428 0.000 1.085 165 I CA 1.096 62.049 61.300 -0.579 0.000 1.347 165 I CB -0.158 37.267 38.000 -0.957 0.000 1.044 165 I HN -0.107 nan 8.210 nan 0.000 0.408 166 F N 0.462 120.286 119.950 -0.210 0.000 2.692 166 F HA 0.040 4.568 4.527 0.001 0.000 0.303 166 F C 2.420 178.169 175.800 -0.084 0.000 1.114 166 F CA 0.201 58.122 58.000 -0.132 0.000 1.361 166 F CB -0.505 38.426 39.000 -0.113 0.000 1.063 166 F HN 0.041 nan 8.300 nan 0.000 0.550 167 S N -0.231 115.497 115.700 0.046 0.000 2.442 167 S HA 0.007 4.478 4.470 0.001 0.000 0.236 167 S C 2.014 176.674 174.600 0.100 0.000 1.007 167 S CA 0.783 59.021 58.200 0.063 0.000 0.965 167 S CB -0.713 62.513 63.200 0.043 0.000 0.773 167 S HN 0.578 nan 8.310 nan 0.000 0.504 168 G N 0.854 109.681 108.800 0.045 0.000 2.198 168 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 168 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 168 G C -0.142 174.962 174.900 0.339 0.000 1.025 168 G CA 0.583 45.764 45.100 0.134 0.000 0.769 168 G HN 0.681 nan 8.290 nan 0.000 0.507 169 K N -0.857 119.677 120.400 0.222 0.000 2.295 169 K HA 0.719 5.039 4.320 0.001 0.000 0.239 169 K C 0.481 177.239 176.600 0.263 0.000 0.991 169 K CA -1.173 55.298 56.287 0.306 0.000 0.845 169 K CB 1.743 34.403 32.500 0.267 0.000 1.197 169 K HN 0.131 nan 8.250 nan 0.000 0.441 170 I N 2.118 122.828 120.570 0.234 0.000 2.471 170 I HA 0.129 4.299 4.170 0.001 0.000 0.286 170 I C 0.109 176.095 176.117 -0.217 0.000 1.079 170 I CA -0.137 61.219 61.300 0.092 0.000 1.398 170 I CB 1.009 39.066 38.000 0.094 0.000 1.403 170 I HN 0.616 nan 8.210 nan 0.000 0.530 171 A N 4.972 127.439 122.820 -0.587 0.000 2.306 171 A HA 0.742 5.062 4.320 0.001 0.000 0.330 171 A C -0.210 176.900 177.584 -0.791 0.000 1.146 171 A CA -0.397 51.026 52.037 -1.023 0.000 0.827 171 A CB 0.972 18.992 19.000 -1.635 0.000 1.178 171 A HN 0.640 nan 8.150 nan 0.000 0.490 172 T N 1.586 115.786 114.554 -0.590 0.000 2.791 172 T HA 0.607 4.957 4.350 0.001 0.000 0.288 172 T C -0.166 174.310 174.700 -0.373 0.000 0.999 172 T CA 0.054 61.929 62.100 -0.374 0.000 0.952 172 T CB 1.210 69.962 68.868 -0.193 0.000 0.938 172 T HN 1.053 nan 8.240 nan 0.000 0.444 173 A N 4.293 126.801 122.820 -0.521 0.000 2.305 173 A HA 0.816 5.136 4.320 0.001 0.000 0.322 173 A C -0.079 177.206 177.584 -0.498 0.000 1.187 173 A CA -0.854 50.852 52.037 -0.552 0.000 0.825 173 A CB 0.753 19.136 19.000 -1.029 0.000 1.164 173 A HN 0.808 nan 8.150 nan 0.000 0.498 174 R N 1.632 121.998 120.500 -0.223 0.000 2.575 174 R HA 0.655 4.996 4.340 0.001 0.000 0.293 174 R C -1.612 174.639 176.300 -0.080 0.000 0.983 174 R CA -0.381 55.615 56.100 -0.173 0.000 0.887 174 R CB 2.014 32.339 30.300 0.042 0.000 1.184 174 R HN 0.662 nan 8.270 nan 0.000 0.445 175 I N 1.780 122.246 120.570 -0.174 0.000 2.499 175 I HA 0.292 4.462 4.170 0.001 0.000 0.288 175 I C -0.272 175.891 176.117 0.078 0.000 1.048 175 I CA -0.547 60.765 61.300 0.019 0.000 1.062 175 I CB 2.299 40.338 38.000 0.065 0.000 1.238 175 I HN 0.682 nan 8.210 nan 0.000 0.426 176 S N 5.034 120.830 115.700 0.160 0.000 2.599 176 S HA 0.728 5.199 4.470 0.001 0.000 0.294 176 S C -1.339 173.229 174.600 -0.053 0.000 1.094 176 S CA -0.732 57.539 58.200 0.118 0.000 0.931 176 S CB 2.435 65.750 63.200 0.192 0.000 1.093 176 S HN 0.535 nan 8.310 nan 0.000 0.488 177 Y N 1.119 121.105 120.300 -0.522 0.000 2.362 177 Y HA 0.466 5.017 4.550 0.001 0.000 0.326 177 Y C -1.680 174.012 175.900 -0.348 0.000 1.083 177 Y CA -0.871 56.896 58.100 -0.555 0.000 1.073 177 Y CB 1.687 39.467 38.460 -1.134 0.000 1.211 177 Y HN 0.872 nan 8.280 nan 0.000 0.433 178 D N 3.727 123.679 120.400 -0.747 0.000 2.359 178 D HA 0.271 4.912 4.640 0.001 0.000 0.230 178 D C 1.095 176.924 176.300 -0.786 0.000 1.118 178 D CA 0.412 54.081 54.000 -0.552 0.000 0.844 178 D CB 1.578 42.182 40.800 -0.326 0.000 1.059 178 D HN 0.904 nan 8.370 nan 0.000 0.493 179 G N 2.488 110.997 108.800 -0.485 0.000 2.448 179 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 179 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 179 G C 1.399 176.208 174.900 -0.151 0.000 1.127 179 G CA 0.581 45.534 45.100 -0.245 0.000 0.766 179 G HN 0.504 nan 8.290 nan 0.000 0.552 180 S N 0.791 116.404 115.700 -0.144 0.000 2.362 180 S HA 0.140 4.611 4.470 0.001 0.000 0.221 180 S C 2.670 177.207 174.600 -0.106 0.000 1.032 180 S CA 0.906 59.053 58.200 -0.088 0.000 0.973 180 S CB -0.196 62.962 63.200 -0.069 0.000 0.849 180 S HN 0.515 nan 8.310 nan 0.000 0.465 181 A N 0.757 123.484 122.820 -0.155 0.000 2.123 181 A HA 0.095 4.416 4.320 0.001 0.000 0.214 181 A C 0.489 177.989 177.584 -0.139 0.000 1.152 181 A CA 0.427 52.385 52.037 -0.132 0.000 0.728 181 A CB -0.241 18.681 19.000 -0.130 0.000 0.814 181 A HN 0.468 nan 8.150 nan 0.000 0.464 182 E N -1.238 118.822 120.200 -0.234 0.000 2.340 182 E HA -0.181 4.170 4.350 0.001 0.000 0.240 182 E C -0.807 175.772 176.600 -0.035 0.000 1.154 182 E CA 0.814 57.134 56.400 -0.132 0.000 0.717 182 E CB -2.168 27.543 29.700 0.019 0.000 1.250 182 E HN 0.691 nan 8.360 nan 0.000 0.386 183 I N 1.044 121.491 120.570 -0.205 0.000 2.465 183 I HA 0.358 4.529 4.170 0.001 0.000 0.291 183 I C -0.202 175.984 176.117 0.116 0.000 1.014 183 I CA -1.123 60.170 61.300 -0.011 0.000 1.093 183 I CB 1.506 39.469 38.000 -0.061 0.000 1.267 183 I HN 0.006 nan 8.210 nan 0.000 0.431 184 L N 5.980 127.380 121.223 0.294 0.000 2.307 184 L HA 0.634 4.975 4.340 0.001 0.000 0.284 184 L C -0.470 176.520 176.870 0.201 0.000 1.023 184 L CA 0.404 55.445 54.840 0.335 0.000 0.810 184 L CB 1.703 43.965 42.059 0.338 0.000 1.231 184 L HN 0.538 nan 8.230 nan 0.000 0.423 185 T N 4.034 118.686 114.554 0.163 0.000 2.893 185 T HA 0.623 4.974 4.350 0.001 0.000 0.293 185 T C -1.441 173.341 174.700 0.137 0.000 1.027 185 T CA -0.421 61.756 62.100 0.130 0.000 0.988 185 T CB 1.927 70.850 68.868 0.091 0.000 1.043 185 T HN 0.479 nan 8.240 nan 0.000 0.461 186 V N 3.477 123.463 119.914 0.120 0.000 2.709 186 V HA 0.842 4.962 4.120 0.001 0.000 0.308 186 V C -1.485 174.674 176.094 0.108 0.000 1.062 186 V CA -0.460 61.907 62.300 0.111 0.000 0.901 186 V CB 1.834 33.706 31.823 0.081 0.000 1.003 186 V HN 0.711 nan 8.190 nan 0.000 0.425 187 V N 7.452 127.430 119.914 0.108 0.000 2.525 187 V HA 0.496 4.617 4.120 0.001 0.000 0.299 187 V C -0.433 175.729 176.094 0.112 0.000 1.034 187 V CA -0.532 61.838 62.300 0.117 0.000 0.863 187 V CB 1.696 33.578 31.823 0.098 0.000 0.999 187 V HN 0.805 nan 8.190 nan 0.000 0.423 188 L N 3.890 125.223 121.223 0.184 0.000 2.305 188 L HA 0.674 5.014 4.340 0.001 0.000 0.284 188 L C -0.280 176.723 176.870 0.222 0.000 1.013 188 L CA 0.121 55.060 54.840 0.165 0.000 0.819 188 L CB 1.871 44.045 42.059 0.191 0.000 1.227 188 L HN 0.711 nan 8.230 nan 0.000 0.417 189 S N 3.195 118.906 115.700 0.018 0.000 2.513 189 S HA 0.626 5.097 4.470 0.001 0.000 0.299 189 S C -1.360 173.169 174.600 -0.118 0.000 1.087 189 S CA -0.395 57.839 58.200 0.057 0.000 1.012 189 S CB 1.595 64.807 63.200 0.020 0.000 1.044 189 S HN 0.359 nan 8.310 nan 0.000 0.485 190 Y N 2.471 122.829 120.300 0.097 0.000 2.393 190 Y HA 0.373 4.924 4.550 0.001 0.000 0.341 190 Y C -1.468 174.466 175.900 0.057 0.000 0.988 190 Y CA -1.996 56.151 58.100 0.079 0.000 1.078 190 Y CB 1.257 39.800 38.460 0.139 0.000 1.203 190 Y HN 0.458 nan 8.280 nan 0.000 0.453 191 P HA -0.181 nan 4.420 nan 0.000 0.222 191 P C 0.168 177.539 177.300 0.118 0.000 1.142 191 P CA 1.567 64.733 63.100 0.110 0.000 0.788 191 P CB 0.589 32.345 31.700 0.094 0.000 0.767 192 D N 0.574 121.069 120.400 0.157 0.000 2.096 192 D HA -0.032 4.609 4.640 0.001 0.000 0.200 192 D C 1.646 177.998 176.300 0.086 0.000 0.980 192 D CA 1.982 56.049 54.000 0.112 0.000 0.860 192 D CB -0.610 40.255 40.800 0.108 0.000 1.005 192 D HN 0.320 nan 8.370 nan 0.000 0.449 193 G N -0.105 108.751 108.800 0.093 0.000 4.783 193 G HA2 0.162 4.123 3.960 0.001 0.000 0.225 193 G HA3 0.162 4.123 3.960 0.001 0.000 0.225 193 G C -0.741 174.185 174.900 0.043 0.000 1.572 193 G CA 0.036 45.172 45.100 0.059 0.000 1.037 193 G HN 0.308 nan 8.290 nan 0.000 0.487 194 S N 0.175 115.925 115.700 0.083 0.000 2.561 194 S HA 0.794 5.265 4.470 0.001 0.000 0.303 194 S C -1.610 173.032 174.600 0.070 0.000 1.110 194 S CA -0.856 57.355 58.200 0.018 0.000 1.034 194 S CB 2.886 66.086 63.200 -0.000 0.000 1.010 194 S HN 0.041 nan 8.310 nan 0.000 0.482 195 D N 1.610 121.969 120.400 -0.068 0.000 2.649 195 D HA 0.348 4.989 4.640 0.001 0.000 0.249 195 D C -1.300 174.925 176.300 -0.126 0.000 1.112 195 D CA -0.200 53.810 54.000 0.017 0.000 0.850 195 D CB 1.551 42.372 40.800 0.034 0.000 1.399 195 D HN 0.530 nan 8.370 nan 0.000 0.503 196 Y N 0.904 121.277 120.300 0.123 0.000 2.360 196 Y HA 0.490 5.040 4.550 0.001 0.000 0.337 196 Y C 0.133 176.075 175.900 0.071 0.000 1.039 196 Y CA -0.824 57.335 58.100 0.099 0.000 1.109 196 Y CB 1.311 39.831 38.460 0.100 0.000 1.201 196 Y HN 0.150 nan 8.280 nan 0.000 0.458 197 I N 4.540 125.217 120.570 0.179 0.000 2.447 197 I HA 0.399 4.570 4.170 0.001 0.000 0.287 197 I C -1.353 174.838 176.117 0.123 0.000 1.023 197 I CA -0.536 60.840 61.300 0.127 0.000 1.083 197 I CB 1.791 39.840 38.000 0.082 0.000 1.245 197 I HN 0.370 nan 8.210 nan 0.000 0.434 198 L N 5.699 126.990 121.223 0.112 0.000 2.439 198 L HA 0.759 5.100 4.340 0.001 0.000 0.270 198 L C -0.954 175.985 176.870 0.114 0.000 0.972 198 L CA 0.228 55.133 54.840 0.108 0.000 0.836 198 L CB 1.838 43.951 42.059 0.091 0.000 1.255 198 L HN 0.569 nan 8.230 nan 0.000 0.404 199 S N 2.882 118.656 115.700 0.123 0.000 2.542 199 S HA 0.796 5.267 4.470 0.001 0.000 0.293 199 S C -1.658 173.054 174.600 0.187 0.000 1.089 199 S CA -0.545 57.734 58.200 0.132 0.000 0.961 199 S CB 1.624 64.874 63.200 0.083 0.000 1.062 199 S HN 0.777 nan 8.310 nan 0.000 0.483 200 H N 0.356 119.474 119.070 0.079 0.000 3.112 200 H HA 0.404 4.960 4.556 0.001 0.000 0.347 200 H C -0.654 174.730 175.328 0.092 0.000 1.188 200 H CA -0.452 55.642 56.048 0.076 0.000 1.240 200 H CB 1.150 30.959 29.762 0.078 0.000 1.920 200 H HN 0.626 nan 8.280 nan 0.000 0.535 201 S N 3.284 118.834 115.700 -0.251 0.000 2.531 201 S HA 0.458 4.929 4.470 0.001 0.000 0.279 201 S C -0.353 174.336 174.600 0.149 0.000 1.305 201 S CA -0.288 57.886 58.200 -0.043 0.000 1.058 201 S CB 0.915 64.042 63.200 -0.123 0.000 0.899 201 S HN 0.661 nan 8.310 nan 0.000 0.493 202 V N 2.281 122.331 119.914 0.226 0.000 2.817 202 V HA 0.448 4.568 4.120 0.001 0.000 0.303 202 V C -1.913 174.323 176.094 0.236 0.000 1.151 202 V CA -0.725 61.714 62.300 0.232 0.000 0.929 202 V CB 2.166 34.131 31.823 0.236 0.000 1.030 202 V HN 1.029 nan 8.190 nan 0.000 0.427 203 D N 6.692 127.171 120.400 0.131 0.000 2.412 203 D HA 0.346 4.987 4.640 0.001 0.000 0.224 203 D C 1.054 177.358 176.300 0.007 0.000 1.093 203 D CA -0.496 53.557 54.000 0.089 0.000 0.850 203 D CB 1.600 42.405 40.800 0.009 0.000 1.046 203 D HN 0.497 nan 8.370 nan 0.000 0.507 204 M N 2.887 122.495 119.600 0.013 0.000 2.213 204 M HA -0.106 4.375 4.480 0.001 0.000 0.263 204 M C 1.736 177.895 176.300 -0.235 0.000 1.062 204 M CA 1.141 56.406 55.300 -0.058 0.000 1.105 204 M CB -0.559 32.051 32.600 0.016 0.000 1.385 204 M HN 0.418 nan 8.290 nan 0.000 0.417 205 R N 0.220 120.399 120.500 -0.536 0.000 2.127 205 R HA -0.158 4.183 4.340 0.001 0.000 0.238 205 R C 1.581 177.514 176.300 -0.613 0.000 1.134 205 R CA 1.096 56.497 56.100 -1.165 0.000 0.975 205 R CB -0.247 29.386 30.300 -1.112 0.000 0.865 205 R HN 0.596 nan 8.270 nan 0.000 0.447 206 Q N -0.707 118.920 119.800 -0.288 0.000 2.220 206 Q HA 0.147 4.488 4.340 0.001 0.000 0.205 206 Q C 0.452 176.424 176.000 -0.047 0.000 0.865 206 Q CA -0.020 55.701 55.803 -0.136 0.000 0.960 206 Q CB 0.760 29.444 28.738 -0.090 0.000 1.097 206 Q HN 0.297 nan 8.270 nan 0.000 0.493 207 N N -0.553 118.128 118.700 -0.031 0.000 2.211 207 N HA 0.226 4.967 4.740 0.001 0.000 0.216 207 N C -0.358 175.192 175.510 0.067 0.000 1.240 207 N CA 0.363 53.429 53.050 0.026 0.000 0.895 207 N CB 1.609 40.113 38.487 0.029 0.000 1.102 207 N HN 0.065 nan 8.380 nan 0.000 0.498 208 L N 1.265 122.555 121.223 0.112 0.000 2.415 208 L HA 0.510 4.851 4.340 0.001 0.000 0.256 208 L C -2.472 174.629 176.870 0.384 0.000 1.010 208 L CA -1.743 53.212 54.840 0.191 0.000 0.826 208 L CB 3.105 45.268 42.059 0.173 0.000 1.405 208 L HN -0.181 nan 8.230 nan 0.000 0.410 209 P HA 0.114 nan 4.420 nan 0.000 0.274 209 P C -0.095 177.314 177.300 0.181 0.000 1.256 209 P CA -0.219 63.042 63.100 0.268 0.000 0.795 209 P CB 0.909 32.666 31.700 0.095 0.000 1.038 210 E N -0.608 119.387 120.200 -0.341 0.000 2.130 210 E HA -0.106 4.245 4.350 0.001 0.000 0.196 210 E C 0.673 177.068 176.600 -0.342 0.000 0.998 210 E CA 1.220 57.075 56.400 -0.907 0.000 0.806 210 E CB -0.007 29.122 29.700 -0.952 0.000 0.738 210 E HN 0.303 nan 8.360 nan 0.000 0.459 211 S N -0.038 115.564 115.700 -0.164 0.000 2.482 211 S HA 0.460 4.930 4.470 0.001 0.000 0.303 211 S C -0.530 174.057 174.600 -0.023 0.000 1.091 211 S CA -0.806 57.350 58.200 -0.074 0.000 1.057 211 S CB 1.353 64.507 63.200 -0.077 0.000 1.031 211 S HN 0.111 nan 8.310 nan 0.000 0.485 212 V N 2.555 122.464 119.914 -0.010 0.000 3.181 212 V HA 0.766 4.887 4.120 0.001 0.000 0.307 212 V C -1.121 174.934 176.094 -0.065 0.000 1.310 212 V CA -1.193 61.092 62.300 -0.025 0.000 1.067 212 V CB 1.735 33.552 31.823 -0.011 0.000 1.081 212 V HN 0.858 nan 8.190 nan 0.000 0.453 213 R N -0.151 120.280 120.500 -0.115 0.000 2.807 213 R HA 0.856 5.197 4.340 0.001 0.000 0.276 213 R C -1.133 174.972 176.300 -0.324 0.000 0.979 213 R CA -0.539 55.459 56.100 -0.170 0.000 0.928 213 R CB 2.334 32.548 30.300 -0.143 0.000 1.191 213 R HN 1.036 nan 8.270 nan 0.000 0.471 214 V N -0.873 118.816 119.914 -0.375 0.000 2.667 214 V HA 1.021 5.142 4.120 0.001 0.000 0.308 214 V C 0.031 175.842 176.094 -0.471 0.000 1.048 214 V CA -0.383 61.573 62.300 -0.573 0.000 0.928 214 V CB 1.586 33.090 31.823 -0.533 0.000 1.004 214 V HN 0.906 nan 8.190 nan 0.000 0.444 215 G N 2.144 110.393 108.800 -0.918 0.000 2.606 215 G HA2 0.695 4.655 3.960 0.001 0.000 0.300 215 G HA3 0.695 4.655 3.960 0.001 0.000 0.300 215 G C -1.814 172.655 174.900 -0.718 0.000 1.360 215 G CA -0.853 43.858 45.100 -0.648 0.000 0.783 215 G HN 0.853 nan 8.290 nan 0.000 0.484 216 I N 0.997 121.295 120.570 -0.454 0.000 2.545 216 I HA 0.571 4.741 4.170 0.001 0.000 0.292 216 I C 0.058 176.138 176.117 -0.061 0.000 1.040 216 I CA -0.825 60.264 61.300 -0.351 0.000 1.068 216 I CB 2.473 39.977 38.000 -0.827 0.000 1.251 216 I HN 0.660 nan 8.210 nan 0.000 0.424 217 S N 4.061 119.761 115.700 -0.001 0.000 2.599 217 S HA 0.990 5.461 4.470 0.001 0.000 0.294 217 S C -0.804 173.727 174.600 -0.115 0.000 1.094 217 S CA -0.708 57.453 58.200 -0.064 0.000 0.931 217 S CB 2.619 65.709 63.200 -0.184 0.000 1.093 217 S HN 0.940 nan 8.310 nan 0.000 0.488 218 A N 0.812 123.559 122.820 -0.121 0.000 2.605 218 A HA 0.908 5.229 4.320 0.001 0.000 0.294 218 A C -0.527 176.993 177.584 -0.107 0.000 1.062 218 A CA -0.327 51.639 52.037 -0.119 0.000 0.682 218 A CB 1.081 19.987 19.000 -0.156 0.000 1.278 218 A HN 2.160 nan 8.150 nan 0.000 0.410 219 S N -0.498 115.140 115.700 -0.103 0.000 2.615 219 S HA 0.928 5.399 4.470 0.001 0.000 0.269 219 S C -0.479 174.023 174.600 -0.162 0.000 1.161 219 S CA 0.051 58.187 58.200 -0.106 0.000 0.817 219 S CB 1.437 64.601 63.200 -0.059 0.000 1.131 219 S HN 2.269 nan 8.310 nan 0.000 0.467 220 T N -2.107 112.317 114.554 -0.216 0.000 2.883 220 T HA 0.890 5.240 4.350 0.001 0.000 0.296 220 T C 0.391 174.729 174.700 -0.603 0.000 1.117 220 T CA -0.242 61.645 62.100 -0.354 0.000 1.006 220 T CB 1.239 69.921 68.868 -0.310 0.000 1.191 220 T HN 1.261 nan 8.240 nan 0.000 0.508 221 G N 0.427 108.679 108.800 -0.914 0.000 3.407 221 G HA2 0.316 4.277 3.960 0.001 0.000 0.187 221 G HA3 0.316 4.277 3.960 0.001 0.000 0.187 221 G C 0.545 174.486 174.900 -1.599 0.000 1.262 221 G CA -0.406 43.637 45.100 -1.762 0.000 0.808 221 G HN 0.617 nan 8.290 nan 0.000 0.687 222 N N 0.777 118.803 118.700 -1.123 0.000 2.171 222 N HA -0.020 4.721 4.740 0.001 0.000 0.184 222 N C 0.825 176.057 175.510 -0.464 0.000 1.021 222 N CA 0.281 53.023 53.050 -0.513 0.000 0.854 222 N CB -0.347 38.027 38.487 -0.189 0.000 0.994 222 N HN 0.409 nan 8.380 nan 0.000 0.426 223 N N 0.939 119.306 118.700 -0.555 0.000 2.415 223 N HA 0.026 4.767 4.740 0.001 0.000 0.248 223 N C 0.027 175.191 175.510 -0.577 0.000 1.271 223 N CA 0.291 52.985 53.050 -0.593 0.000 0.913 223 N CB 0.463 38.642 38.487 -0.512 0.000 1.129 223 N HN 0.149 nan 8.380 nan 0.000 0.444 224 Q N 0.996 120.344 119.800 -0.753 0.000 2.215 224 Q HA 0.182 4.523 4.340 0.001 0.000 0.337 224 Q C -0.611 175.181 176.000 -0.347 0.000 0.887 224 Q CA -0.111 55.415 55.803 -0.461 0.000 1.134 224 Q CB 0.373 28.909 28.738 -0.338 0.000 1.303 224 Q HN 0.619 nan 8.270 nan 0.000 0.421 225 F N 0.106 120.029 119.950 -0.044 0.000 2.664 225 F HA 0.277 4.804 4.527 0.000 0.000 0.303 225 F C 0.095 175.889 175.800 -0.010 0.000 1.092 225 F CA -0.338 57.664 58.000 0.002 0.000 1.305 225 F CB 0.936 39.960 39.000 0.041 0.000 1.054 225 F HN 0.121 nan 8.300 nan 0.000 0.565 226 L N -0.091 121.175 121.223 0.071 0.000 2.445 226 L HA 0.598 4.939 4.340 0.001 0.000 0.262 226 L C -0.874 175.981 176.870 -0.025 0.000 0.974 226 L CA -0.048 54.808 54.840 0.025 0.000 0.822 226 L CB 2.373 44.419 42.059 -0.021 0.000 1.339 226 L HN -0.204 nan 8.230 nan 0.000 0.409 227 T N 3.399 117.951 114.554 -0.003 0.000 3.031 227 T HA 0.511 4.862 4.350 0.001 0.000 0.305 227 T C -1.007 173.591 174.700 -0.170 0.000 0.985 227 T CA -0.402 61.629 62.100 -0.115 0.000 1.008 227 T CB 1.553 70.388 68.868 -0.054 0.000 1.005 227 T HN 0.302 nan 8.240 nan 0.000 0.444 228 V N 4.279 124.027 119.914 -0.278 0.000 2.465 228 V HA 0.464 4.585 4.120 0.001 0.000 0.279 228 V C -1.003 174.872 176.094 -0.366 0.000 1.045 228 V CA -0.435 61.750 62.300 -0.191 0.000 0.938 228 V CB 0.404 32.124 31.823 -0.171 0.000 0.986 228 V HN 0.790 nan 8.190 nan 0.000 0.467 229 Y N 4.273 124.650 120.300 0.129 0.000 2.391 229 Y HA 0.619 5.170 4.550 0.001 0.000 0.341 229 Y C 0.021 176.009 175.900 0.147 0.000 0.965 229 Y CA -0.735 57.427 58.100 0.102 0.000 1.067 229 Y CB 1.819 40.367 38.460 0.147 0.000 1.199 229 Y HN 0.432 nan 8.280 nan 0.000 0.450 230 I N 4.600 125.278 120.570 0.180 0.000 2.339 230 I HA 0.214 4.384 4.170 0.001 0.000 0.290 230 I C 0.498 176.798 176.117 0.306 0.000 0.994 230 I CA -0.201 61.214 61.300 0.191 0.000 1.191 230 I CB 1.283 39.235 38.000 -0.080 0.000 1.343 230 I HN 0.684 nan 8.210 nan 0.000 0.458 231 L N 4.101 125.553 121.223 0.382 0.000 2.249 231 L HA 0.158 4.498 4.340 0.001 0.000 0.207 231 L C 0.755 177.889 176.870 0.439 0.000 1.090 231 L CA 0.477 55.535 54.840 0.363 0.000 0.802 231 L CB -0.471 41.731 42.059 0.239 0.000 0.947 231 L HN 0.728 nan 8.230 nan 0.000 0.453 232 S N -2.416 113.582 115.700 0.496 0.000 2.596 232 S HA 0.588 5.058 4.470 0.001 0.000 0.270 232 S C -2.026 172.968 174.600 0.656 0.000 1.155 232 S CA -0.694 57.753 58.200 0.410 0.000 0.827 232 S CB 2.653 66.012 63.200 0.264 0.000 1.130 232 S HN 0.184 nan 8.310 nan 0.000 0.467 233 W N 2.065 123.582 121.300 0.363 0.000 3.953 233 W HA 0.592 5.253 4.660 0.002 0.000 0.286 233 W C -1.538 175.233 176.519 0.420 0.000 1.256 233 W CA -0.608 57.022 57.345 0.475 0.000 1.244 233 W CB 1.175 31.024 29.460 0.648 0.000 1.262 233 W HN 1.205 nan 8.180 nan 0.000 0.522 234 R N 4.457 125.057 120.500 0.167 0.000 2.808 234 R HA 0.909 5.250 4.340 0.001 0.000 0.272 234 R C -2.234 173.722 176.300 -0.573 0.000 0.995 234 R CA -0.747 55.178 56.100 -0.291 0.000 0.917 234 R CB 2.923 33.155 30.300 -0.114 0.000 1.217 234 R HN 0.432 nan 8.270 nan 0.000 0.471 235 F N 0.923 120.143 119.950 -1.215 0.000 2.678 235 F HA 0.585 5.113 4.527 0.001 0.000 0.308 235 F C -1.801 173.601 175.800 -0.662 0.000 1.118 235 F CA -0.044 57.371 58.000 -0.974 0.000 0.959 235 F CB 2.468 40.616 39.000 -1.420 0.000 1.305 235 F HN 0.934 nan 8.300 nan 0.000 0.443 236 S N 3.131 118.141 115.700 -1.151 0.000 2.537 236 S HA 0.799 5.269 4.470 0.001 0.000 0.270 236 S C -1.608 172.513 174.600 -0.799 0.000 1.142 236 S CA -0.511 57.286 58.200 -0.672 0.000 0.870 236 S CB 1.702 64.719 63.200 -0.304 0.000 1.112 236 S HN 0.974 nan 8.310 nan 0.000 0.466 237 S N 1.500 117.015 115.700 -0.309 0.000 2.546 237 S HA 0.719 5.190 4.470 0.001 0.000 0.274 237 S C -1.986 172.649 174.600 0.057 0.000 1.121 237 S CA -0.702 57.474 58.200 -0.040 0.000 0.887 237 S CB 1.088 64.425 63.200 0.229 0.000 1.094 237 S HN 0.788 nan 8.310 nan 0.000 0.474 238 N N 2.906 121.665 118.700 0.098 0.000 2.397 238 N HA 0.380 5.121 4.740 0.001 0.000 0.291 238 N C -0.946 174.631 175.510 0.111 0.000 1.065 238 N CA -0.492 52.606 53.050 0.080 0.000 0.884 238 N CB 1.669 40.176 38.487 0.034 0.000 1.551 238 N HN 0.480 nan 8.380 nan 0.000 0.487 239 L N 0.000 121.287 121.223 0.107 0.000 2.949 239 L HA 0.000 4.341 4.340 0.001 0.000 0.249 239 L CA 0.000 54.910 54.840 0.116 0.000 0.813 239 L CB 0.000 42.118 42.059 0.099 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502