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 3l6d_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSDESFEFD VSVIGLGAXG TIXAQVLLKQ GKRVAIWNRS PGKAAALVAA DATA SEQUENCE GAHLCESVKA ALSASPATIF VLLDNHATHE VLGXPGVARA LAHRTIVDYT DATA SEQUENCE TNAQDEGLAL QGLVNQAGGH YVKGXIVAYP RNVGHRESHS IHTGDREAFE DATA SEQUENCE QHRALLEGLA GHTVFLPWDE ALAFATVLHA HAFAAXVTFF EAVGAGDRFG DATA SEQUENCE LPVSKTARLL LETSRFFVAD ALEEAVRRLE TQDFKGDQAR LDVHADAFAH DATA SEQUENCE IAQSLHAQGV WTPVFDAVCQ VVQRAAAXGY GDQDIAATTK SFA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 L N 2.124 123.338 121.223 -0.015 0.000 2.042 3 L HA -0.056 4.290 4.340 0.011 0.000 0.210 3 L C 2.964 179.820 176.870 -0.024 0.000 1.076 3 L CA 1.963 56.791 54.840 -0.020 0.000 0.749 3 L CB -0.578 41.468 42.059 -0.022 0.000 0.893 3 L HN 0.576 nan 8.230 nan 0.000 0.432 4 S N -0.674 115.012 115.700 -0.023 0.000 2.343 4 S HA -0.265 4.212 4.470 0.011 0.000 0.219 4 S C 1.230 175.814 174.600 -0.027 0.000 1.033 4 S CA 1.553 59.737 58.200 -0.027 0.000 1.014 4 S CB -0.167 63.028 63.200 -0.008 0.000 0.915 4 S HN 0.598 nan 8.310 nan 0.000 0.435 5 D N 0.960 121.351 120.400 -0.014 0.000 2.983 5 D HA -0.178 4.469 4.640 0.011 0.000 0.225 5 D C -0.069 176.199 176.300 -0.053 0.000 1.174 5 D CA 1.115 55.101 54.000 -0.022 0.000 0.831 5 D CB -1.550 39.234 40.800 -0.027 0.000 1.104 5 D HN 0.786 nan 8.370 nan 0.000 0.421 6 E N -0.231 119.927 120.200 -0.071 0.000 2.392 6 E HA 0.244 4.600 4.350 0.011 0.000 0.264 6 E C -0.634 175.783 176.600 -0.305 0.000 1.024 6 E CA -0.094 56.182 56.400 -0.206 0.000 0.903 6 E CB 0.654 30.206 29.700 -0.247 0.000 0.963 6 E HN 0.081 nan 8.360 nan 0.000 0.432 7 S N 3.415 118.876 115.700 -0.398 0.000 2.442 7 S HA 0.451 4.928 4.470 0.011 0.000 0.297 7 S C -1.361 172.946 174.600 -0.489 0.000 1.131 7 S CA -0.596 57.429 58.200 -0.293 0.000 1.092 7 S CB 0.149 63.249 63.200 -0.166 0.000 0.998 7 S HN 0.402 nan 8.310 nan 0.000 0.478 8 F N 2.167 122.125 119.950 0.013 0.000 2.495 8 F HA 0.443 4.977 4.527 0.011 0.000 0.327 8 F C 1.216 176.989 175.800 -0.044 0.000 1.103 8 F CA -0.684 57.332 58.000 0.027 0.000 0.949 8 F CB 1.705 40.743 39.000 0.064 0.000 1.142 8 F HN 0.472 nan 8.300 nan 0.000 0.457 9 E N 2.476 122.729 120.200 0.089 0.000 2.474 9 E HA 0.150 4.506 4.350 0.011 0.000 0.195 9 E C -0.680 175.539 176.600 -0.635 0.000 1.039 9 E CA 0.307 56.530 56.400 -0.296 0.000 0.881 9 E CB 0.287 29.713 29.700 -0.456 0.000 0.970 9 E HN 0.343 nan 8.360 nan 0.000 0.486 10 F N -0.395 119.624 119.950 0.115 0.000 2.613 10 F HA 0.293 4.827 4.527 0.011 0.000 0.314 10 F C 1.194 177.013 175.800 0.032 0.000 1.075 10 F CA -0.971 57.066 58.000 0.062 0.000 0.945 10 F CB 1.550 40.584 39.000 0.056 0.000 1.310 10 F HN -0.316 nan 8.300 nan 0.000 0.467 11 D N 0.227 120.743 120.400 0.194 0.000 2.271 11 D HA 0.102 4.749 4.640 0.011 0.000 0.206 11 D C -0.270 176.049 176.300 0.030 0.000 0.967 11 D CA 1.105 55.148 54.000 0.073 0.000 0.867 11 D CB 1.409 42.248 40.800 0.065 0.000 0.960 11 D HN 0.148 nan 8.370 nan 0.000 0.509 12 V N -0.261 119.704 119.914 0.085 0.000 3.098 12 V HA 0.328 4.455 4.120 0.011 0.000 0.294 12 V C -1.613 174.515 176.094 0.057 0.000 1.351 12 V CA -0.528 61.792 62.300 0.034 0.000 0.999 12 V CB 2.338 34.181 31.823 0.034 0.000 1.104 12 V HN -0.107 nan 8.190 nan 0.000 0.438 13 S N 3.329 119.054 115.700 0.041 0.000 2.537 13 S HA 0.844 5.321 4.470 0.011 0.000 0.301 13 S C -0.940 173.708 174.600 0.081 0.000 1.092 13 S CA -0.562 57.664 58.200 0.043 0.000 1.048 13 S CB 1.860 65.088 63.200 0.047 0.000 1.053 13 S HN 0.772 nan 8.310 nan 0.000 0.501 14 V N 3.615 123.573 119.914 0.074 0.000 2.407 14 V HA 0.469 4.596 4.120 0.011 0.000 0.291 14 V C -0.693 175.453 176.094 0.087 0.000 1.018 14 V CA -0.458 61.898 62.300 0.093 0.000 0.842 14 V CB 1.177 33.043 31.823 0.071 0.000 0.996 14 V HN 0.775 nan 8.190 nan 0.000 0.426 15 I N 4.269 124.883 120.570 0.074 0.000 2.339 15 I HA 0.749 4.925 4.170 0.011 0.000 0.290 15 I C 0.638 176.777 176.117 0.037 0.000 0.994 15 I CA -0.140 61.183 61.300 0.039 0.000 1.191 15 I CB 1.620 39.480 38.000 -0.232 0.000 1.343 15 I HN 0.875 nan 8.210 nan 0.000 0.458 16 G N 6.399 115.235 108.800 0.059 0.000 3.373 16 G HA2 -0.095 3.871 3.960 0.011 0.000 0.685 16 G HA3 -0.095 3.871 3.960 0.011 0.000 0.685 16 G C -0.791 174.113 174.900 0.006 0.000 1.166 16 G CA -0.933 44.184 45.100 0.028 0.000 1.063 16 G HN 0.573 nan 8.290 nan 0.000 0.481 17 L N 2.695 123.896 121.223 -0.038 0.000 3.168 17 L HA 0.447 4.794 4.340 0.011 0.000 0.277 17 L C 1.561 178.410 176.870 -0.035 0.000 1.308 17 L CA -0.022 54.793 54.840 -0.041 0.000 0.976 17 L CB 0.306 42.319 42.059 -0.076 0.000 1.383 17 L HN 0.723 nan 8.230 nan 0.000 0.572 18 G N 0.086 108.878 108.800 -0.013 0.000 2.485 18 G HA2 0.538 4.505 3.960 0.011 0.000 0.260 18 G HA3 0.538 4.505 3.960 0.011 0.000 0.260 18 G C 0.471 175.374 174.900 0.004 0.000 1.459 18 G CA 0.186 45.284 45.100 -0.004 0.000 1.060 18 G HN 0.351 nan 8.290 nan 0.000 0.546 22 T N 2.722 117.279 114.554 0.004 0.000 2.708 22 T HA 0.086 4.443 4.350 0.011 0.000 0.266 22 T C 1.615 176.317 174.700 0.004 0.000 1.037 22 T CA 1.102 63.203 62.100 0.000 0.000 1.146 22 T CB -0.172 68.694 68.868 -0.004 0.000 0.865 22 T HN 0.213 nan 8.240 nan 0.000 0.435 26 Q N 0.363 120.173 119.800 0.017 0.000 2.061 26 Q HA -0.130 4.217 4.340 0.011 0.000 0.204 26 Q C 1.977 177.988 176.000 0.019 0.000 0.984 26 Q CA 2.171 57.985 55.803 0.018 0.000 0.846 26 Q CB -0.235 28.511 28.738 0.014 0.000 0.902 26 Q HN 0.511 nan 8.270 nan 0.000 0.421 27 V N 1.141 121.065 119.914 0.016 0.000 2.287 27 V HA -0.278 3.849 4.120 0.011 0.000 0.248 27 V C 2.217 178.322 176.094 0.018 0.000 1.053 27 V CA 1.630 63.939 62.300 0.015 0.000 1.027 27 V CB -0.519 31.312 31.823 0.012 0.000 0.646 27 V HN 0.342 nan 8.190 nan 0.000 0.447 28 L N -0.981 120.256 121.223 0.023 0.000 2.046 28 L HA -0.187 4.160 4.340 0.011 0.000 0.208 28 L C 2.423 179.316 176.870 0.038 0.000 1.077 28 L CA 1.446 56.305 54.840 0.031 0.000 0.747 28 L CB -0.547 41.536 42.059 0.040 0.000 0.896 28 L HN 0.287 nan 8.230 nan 0.000 0.432 29 L N -0.085 121.163 121.223 0.042 0.000 2.012 29 L HA -0.280 4.067 4.340 0.011 0.000 0.210 29 L C 2.774 179.665 176.870 0.035 0.000 1.073 29 L CA 1.511 56.379 54.840 0.047 0.000 0.748 29 L CB -0.522 41.566 42.059 0.048 0.000 0.891 29 L HN 0.275 nan 8.230 nan 0.000 0.431 30 K N 0.204 120.619 120.400 0.025 0.000 2.097 30 K HA -0.229 4.098 4.320 0.011 0.000 0.206 30 K C 1.913 178.521 176.600 0.013 0.000 1.049 30 K CA 1.502 57.799 56.287 0.017 0.000 0.933 30 K CB -0.002 32.505 32.500 0.012 0.000 0.717 30 K HN 0.406 nan 8.250 nan 0.000 0.442 31 Q N -1.003 118.805 119.800 0.013 0.000 2.515 31 Q HA 0.015 4.362 4.340 0.011 0.000 0.212 31 Q C 0.758 176.765 176.000 0.012 0.000 0.970 31 Q CA 0.618 56.426 55.803 0.008 0.000 0.941 31 Q CB 0.367 29.109 28.738 0.006 0.000 0.998 31 Q HN 0.638 nan 8.270 nan 0.000 0.518 32 G N 0.609 109.421 108.800 0.020 0.000 2.157 32 G HA2 -0.203 3.763 3.960 0.011 0.000 0.239 32 G HA3 -0.203 3.763 3.960 0.011 0.000 0.239 32 G C -0.171 174.748 174.900 0.032 0.000 0.982 32 G CA -0.368 44.745 45.100 0.023 0.000 0.650 32 G HN 0.053 nan 8.290 nan 0.000 0.527 33 K N 0.473 120.898 120.400 0.042 0.000 2.295 33 K HA 0.350 4.676 4.320 0.011 0.000 0.270 33 K C 0.723 177.378 176.600 0.092 0.000 1.011 33 K CA -0.256 56.067 56.287 0.059 0.000 0.953 33 K CB 0.643 33.181 32.500 0.063 0.000 0.956 33 K HN 0.404 nan 8.250 nan 0.000 0.477 34 R N 1.060 121.631 120.500 0.118 0.000 2.210 34 R HA 0.270 4.617 4.340 0.011 0.000 0.338 34 R C -0.458 176.069 176.300 0.378 0.000 1.062 34 R CA -0.448 55.780 56.100 0.214 0.000 0.902 34 R CB 0.624 30.972 30.300 0.080 0.000 1.050 34 R HN 0.197 nan 8.270 nan 0.000 0.461 35 V N 2.425 122.546 119.914 0.346 0.000 2.495 35 V HA 0.587 4.714 4.120 0.011 0.000 0.298 35 V C 0.001 176.118 176.094 0.038 0.000 1.031 35 V CA -0.912 61.503 62.300 0.192 0.000 0.871 35 V CB 1.712 33.599 31.823 0.106 0.000 0.988 35 V HN 0.864 nan 8.190 nan 0.000 0.432 36 A N 6.219 128.930 122.820 -0.182 0.000 2.324 36 A HA 0.973 5.300 4.320 0.011 0.000 0.330 36 A C -0.527 177.000 177.584 -0.094 0.000 1.165 36 A CA -0.593 51.237 52.037 -0.345 0.000 0.813 36 A CB 0.971 19.578 19.000 -0.654 0.000 1.197 36 A HN 1.021 nan 8.150 nan 0.000 0.484 37 I N -2.242 118.298 120.570 -0.050 0.000 2.934 37 I HA 0.910 5.087 4.170 0.011 0.000 0.306 37 I C -1.210 174.962 176.117 0.092 0.000 1.110 37 I CA -1.000 60.310 61.300 0.016 0.000 1.019 37 I CB 2.176 40.166 38.000 -0.015 0.000 1.227 37 I HN 0.809 nan 8.210 nan 0.000 0.434 38 W N 4.534 125.782 121.300 -0.086 0.000 3.256 38 W HA 0.643 5.310 4.660 0.011 0.000 0.324 38 W C -2.023 174.446 176.519 -0.083 0.000 1.196 38 W CA -0.365 56.927 57.345 -0.087 0.000 1.206 38 W CB 1.848 31.255 29.460 -0.088 0.000 1.385 38 W HN 0.735 nan 8.180 nan 0.000 0.522 39 N N 2.885 120.939 118.700 -1.077 0.000 2.264 39 N HA 0.310 5.057 4.740 0.011 0.000 0.288 39 N C 0.580 175.137 175.510 -1.589 0.000 1.094 39 N CA -0.656 51.754 53.050 -1.065 0.000 0.817 39 N CB 2.027 40.219 38.487 -0.493 0.000 1.604 39 N HN 0.595 nan 8.380 nan 0.000 0.473 40 R N 0.563 120.341 120.500 -1.203 0.000 2.105 40 R HA 0.070 4.417 4.340 0.011 0.000 0.239 40 R C -0.337 175.713 176.300 -0.418 0.000 1.135 40 R CA 1.209 56.898 56.100 -0.685 0.000 0.967 40 R CB -0.050 30.122 30.300 -0.213 0.000 0.861 40 R HN 0.465 nan 8.270 nan 0.000 0.442 41 S N 1.229 116.716 115.700 -0.354 0.000 2.434 41 S HA 0.219 4.696 4.470 0.011 0.000 0.318 41 S C -2.036 172.417 174.600 -0.245 0.000 1.062 41 S CA -1.391 56.669 58.200 -0.233 0.000 1.116 41 S CB 1.824 64.934 63.200 -0.150 0.000 0.977 41 S HN 0.145 nan 8.310 nan 0.000 0.480 42 P HA -0.130 nan 4.420 nan 0.000 0.217 42 P C 1.758 178.977 177.300 -0.135 0.000 1.148 42 P CA 1.060 64.047 63.100 -0.188 0.000 0.828 42 P CB -0.067 31.551 31.700 -0.137 0.000 0.783 43 G N 1.017 109.752 108.800 -0.109 0.000 2.732 43 G HA2 -0.377 3.590 3.960 0.011 0.000 0.222 43 G HA3 -0.377 3.590 3.960 0.011 0.000 0.222 43 G C 1.602 176.453 174.900 -0.081 0.000 1.203 43 G CA 1.879 46.930 45.100 -0.082 0.000 0.780 43 G HN 0.294 nan 8.290 nan 0.000 0.621 44 K N 1.496 121.838 120.400 -0.096 0.000 2.504 44 K HA 0.368 4.695 4.320 0.011 0.000 0.195 44 K C 2.252 178.803 176.600 -0.081 0.000 1.036 44 K CA 1.253 57.492 56.287 -0.080 0.000 0.984 44 K CB -0.430 32.022 32.500 -0.079 0.000 0.788 44 K HN 0.248 nan 8.250 nan 0.000 0.488 45 A N 0.048 122.806 122.820 -0.103 0.000 2.167 45 A HA 0.231 4.558 4.320 0.011 0.000 0.214 45 A C 2.162 179.708 177.584 -0.064 0.000 1.151 45 A CA 0.975 52.957 52.037 -0.091 0.000 0.735 45 A CB -0.559 18.367 19.000 -0.123 0.000 0.802 45 A HN 0.375 nan 8.150 nan 0.000 0.467 46 A N 0.403 123.188 122.820 -0.057 0.000 1.883 46 A HA 0.071 4.398 4.320 0.011 0.000 0.217 46 A C 2.485 180.053 177.584 -0.026 0.000 1.186 46 A CA 2.141 54.154 52.037 -0.040 0.000 0.624 46 A CB -1.006 17.973 19.000 -0.036 0.000 0.822 46 A HN 1.015 nan 8.150 nan 0.000 0.444 47 A N -0.573 122.233 122.820 -0.023 0.000 1.898 47 A HA 0.032 4.359 4.320 0.011 0.000 0.216 47 A C 2.177 179.758 177.584 -0.006 0.000 1.181 47 A CA 1.376 53.406 52.037 -0.012 0.000 0.620 47 A CB -0.589 18.405 19.000 -0.010 0.000 0.819 47 A HN 0.465 nan 8.150 nan 0.000 0.442 48 L N -0.566 120.650 121.223 -0.011 0.000 2.079 48 L HA -0.176 4.171 4.340 0.011 0.000 0.210 48 L C 2.527 179.400 176.870 0.005 0.000 1.081 48 L CA 1.070 55.908 54.840 -0.003 0.000 0.752 48 L CB -0.512 41.540 42.059 -0.012 0.000 0.896 48 L HN 0.252 nan 8.230 nan 0.000 0.433 49 V N -0.105 119.804 119.914 -0.008 0.000 2.307 49 V HA -0.283 3.844 4.120 0.011 0.000 0.245 49 V C 2.733 178.837 176.094 0.017 0.000 1.045 49 V CA 1.774 64.074 62.300 0.001 0.000 1.024 49 V CB -0.754 31.055 31.823 -0.022 0.000 0.651 49 V HN 0.486 nan 8.190 nan 0.000 0.449 50 A N 0.089 122.914 122.820 0.008 0.000 1.908 50 A HA -0.162 4.165 4.320 0.011 0.000 0.218 50 A C 2.364 179.961 177.584 0.022 0.000 1.181 50 A CA 2.094 54.139 52.037 0.013 0.000 0.627 50 A CB -0.814 18.189 19.000 0.006 0.000 0.818 50 A HN 0.607 nan 8.150 nan 0.000 0.445 51 A N -2.150 120.683 122.820 0.021 0.000 2.125 51 A HA 0.327 4.654 4.320 0.011 0.000 0.219 51 A C 1.854 179.464 177.584 0.043 0.000 1.156 51 A CA 1.735 53.789 52.037 0.028 0.000 0.671 51 A CB -0.757 18.257 19.000 0.023 0.000 0.794 51 A HN 1.919 nan 8.150 nan 0.000 0.459 52 G N -3.068 105.764 108.800 0.054 0.000 2.227 52 G HA2 0.245 4.212 3.960 0.011 0.000 0.168 52 G HA3 0.245 4.212 3.960 0.011 0.000 0.168 52 G C 0.327 175.299 174.900 0.121 0.000 1.006 52 G CA 0.078 45.228 45.100 0.083 0.000 0.684 52 G HN 1.414 nan 8.290 nan 0.000 0.489 53 A N 0.122 122.999 122.820 0.094 0.000 2.425 53 A HA 0.589 4.915 4.320 0.011 0.000 0.242 53 A C 0.120 177.779 177.584 0.125 0.000 1.077 53 A CA 0.616 52.715 52.037 0.103 0.000 0.781 53 A CB 0.201 19.226 19.000 0.042 0.000 1.020 53 A HN 1.355 nan 8.150 nan 0.000 0.494 54 H N 1.120 120.190 119.070 0.001 0.000 2.517 54 H HA 0.495 5.058 4.556 0.011 0.000 0.317 54 H C -0.762 174.504 175.328 -0.103 0.000 1.080 54 H CA -0.673 55.355 56.048 -0.033 0.000 1.301 54 H CB 0.911 30.609 29.762 -0.107 0.000 1.425 54 H HN 0.529 nan 8.280 nan 0.000 0.471 55 L N 6.680 127.603 121.223 -0.500 0.000 2.278 55 L HA 0.253 4.600 4.340 0.011 0.000 0.287 55 L C -0.787 175.816 176.870 -0.446 0.000 1.072 55 L CA -0.202 54.423 54.840 -0.358 0.000 0.819 55 L CB -0.502 41.422 42.059 -0.225 0.000 1.176 55 L HN 0.771 nan 8.230 nan 0.000 0.435 56 C N 4.225 123.434 119.300 -0.151 0.000 2.539 56 C HA 0.156 4.623 4.460 0.011 0.000 0.392 56 C C 1.845 176.916 174.990 0.134 0.000 1.269 56 C CA -0.279 58.755 59.018 0.025 0.000 2.250 56 C CB 0.542 28.355 27.740 0.120 0.000 2.584 56 C HN 0.976 nan 8.230 nan 0.000 0.589 57 E N 1.704 121.975 120.200 0.118 0.000 2.268 57 E HA -0.069 4.288 4.350 0.011 0.000 0.195 57 E C 0.544 177.280 176.600 0.228 0.000 0.995 57 E CA 1.166 57.651 56.400 0.143 0.000 0.836 57 E CB 0.091 29.844 29.700 0.088 0.000 0.763 57 E HN 0.723 nan 8.360 nan 0.000 0.491 58 S N -1.554 114.232 115.700 0.143 0.000 2.587 58 S HA 0.244 4.721 4.470 0.011 0.000 0.269 58 S C 0.613 174.860 174.600 -0.589 0.000 1.154 58 S CA -0.433 57.666 58.200 -0.170 0.000 0.824 58 S CB 1.536 64.675 63.200 -0.101 0.000 1.118 58 S HN -0.099 nan 8.310 nan 0.000 0.462 59 V N 2.168 121.439 119.914 -1.072 0.000 2.282 59 V HA -0.206 3.921 4.120 0.011 0.000 0.249 59 V C 2.816 178.711 176.094 -0.332 0.000 1.057 59 V CA 2.501 64.314 62.300 -0.813 0.000 1.032 59 V CB -1.045 30.282 31.823 -0.827 0.000 0.645 59 V HN 1.041 nan 8.190 nan 0.000 0.447 60 K N 0.395 120.655 120.400 -0.234 0.000 2.059 60 K HA -0.274 4.053 4.320 0.011 0.000 0.212 60 K C 2.139 178.717 176.600 -0.036 0.000 1.050 60 K CA 2.014 58.245 56.287 -0.094 0.000 0.927 60 K CB -0.385 32.076 32.500 -0.065 0.000 0.714 60 K HN 0.440 nan 8.250 nan 0.000 0.447 61 A N 0.875 123.673 122.820 -0.036 0.000 1.898 61 A HA -0.049 4.278 4.320 0.011 0.000 0.216 61 A C 2.363 179.976 177.584 0.048 0.000 1.181 61 A CA 1.772 53.828 52.037 0.031 0.000 0.620 61 A CB -0.859 18.176 19.000 0.058 0.000 0.819 61 A HN 0.521 nan 8.150 nan 0.000 0.442 62 A N -0.087 122.740 122.820 0.011 0.000 1.892 62 A HA -0.129 4.198 4.320 0.011 0.000 0.218 62 A C 2.191 179.809 177.584 0.057 0.000 1.188 62 A CA 1.660 53.713 52.037 0.027 0.000 0.631 62 A CB -0.699 18.313 19.000 0.020 0.000 0.822 62 A HN 0.485 nan 8.150 nan 0.000 0.447 63 L N -0.456 120.798 121.223 0.052 0.000 2.046 63 L HA -0.172 4.174 4.340 0.011 0.000 0.208 63 L C 2.797 179.751 176.870 0.141 0.000 1.077 63 L CA 1.614 56.513 54.840 0.099 0.000 0.747 63 L CB -0.413 41.697 42.059 0.084 0.000 0.896 63 L HN 0.346 nan 8.230 nan 0.000 0.432 64 S N -0.249 115.533 115.700 0.138 0.000 2.428 64 S HA -0.053 4.423 4.470 0.011 0.000 0.230 64 S C 2.096 176.873 174.600 0.296 0.000 1.014 64 S CA 0.913 59.229 58.200 0.193 0.000 0.957 64 S CB -0.131 63.144 63.200 0.125 0.000 0.784 64 S HN 0.476 nan 8.310 nan 0.000 0.499 65 A N 0.898 123.868 122.820 0.250 0.000 2.014 65 A HA 0.201 4.528 4.320 0.011 0.000 0.218 65 A C 1.124 179.007 177.584 0.497 0.000 1.163 65 A CA 0.575 52.813 52.037 0.335 0.000 0.652 65 A CB 0.030 19.132 19.000 0.170 0.000 0.808 65 A HN 0.383 nan 8.150 nan 0.000 0.449 66 S N -1.635 114.245 115.700 0.300 0.000 2.627 66 S HA 0.500 4.977 4.470 0.011 0.000 0.283 66 S C -2.361 171.978 174.600 -0.435 0.000 1.127 66 S CA -0.901 57.295 58.200 -0.006 0.000 0.863 66 S CB 2.051 65.260 63.200 0.015 0.000 1.121 66 S HN 0.089 nan 8.310 nan 0.000 0.479 67 P HA 0.142 nan 4.420 nan 0.000 0.225 67 P C -0.089 177.023 177.300 -0.314 0.000 1.156 67 P CA 0.629 63.303 63.100 -0.710 0.000 0.787 67 P CB 0.173 31.514 31.700 -0.598 0.000 0.802 68 A N -1.032 121.578 122.820 -0.350 0.000 2.475 68 A HA 0.652 4.979 4.320 0.011 0.000 0.301 68 A C -0.831 176.681 177.584 -0.120 0.000 1.059 68 A CA -0.303 51.534 52.037 -0.335 0.000 0.710 68 A CB 1.278 19.844 19.000 -0.724 0.000 1.288 68 A HN -0.133 nan 8.150 nan 0.000 0.408 69 T N 2.303 116.852 114.554 -0.008 0.000 2.812 69 T HA 0.503 4.860 4.350 0.011 0.000 0.282 69 T C -0.319 174.513 174.700 0.220 0.000 0.990 69 T CA -0.053 62.130 62.100 0.138 0.000 0.960 69 T CB 0.615 69.641 68.868 0.262 0.000 0.948 69 T HN 0.462 nan 8.240 nan 0.000 0.438 70 I N 3.554 124.273 120.570 0.248 0.000 2.371 70 I HA 0.341 4.517 4.170 0.011 0.000 0.290 70 I C -0.638 175.776 176.117 0.495 0.000 1.028 70 I CA -0.449 61.050 61.300 0.332 0.000 1.345 70 I CB 0.548 38.724 38.000 0.292 0.000 1.407 70 I HN 0.432 nan 8.210 nan 0.000 0.501 71 F N 5.793 125.832 119.950 0.149 0.000 2.427 71 F HA 0.463 4.996 4.527 0.011 0.000 0.346 71 F C 0.070 175.980 175.800 0.183 0.000 1.120 71 F CA -0.965 57.122 58.000 0.144 0.000 1.033 71 F CB 1.672 40.742 39.000 0.117 0.000 1.126 71 F HN -0.013 nan 8.300 nan 0.000 0.462 72 V N 5.820 125.904 119.914 0.283 0.000 2.558 72 V HA 0.352 4.479 4.120 0.011 0.000 0.261 72 V C -0.300 175.881 176.094 0.145 0.000 0.958 72 V CA -0.511 61.920 62.300 0.217 0.000 0.852 72 V CB 0.648 32.563 31.823 0.153 0.000 1.067 72 V HN 0.561 nan 8.190 nan 0.000 0.468 73 L N 1.851 123.168 121.223 0.156 0.000 2.331 73 L HA 0.521 4.867 4.340 0.011 0.000 0.268 73 L C 1.291 178.221 176.870 0.099 0.000 1.015 73 L CA -0.783 54.126 54.840 0.116 0.000 0.807 73 L CB 1.381 43.519 42.059 0.130 0.000 1.293 73 L HN 0.390 nan 8.230 nan 0.000 0.451 74 L N 0.551 121.824 121.223 0.083 0.000 2.012 74 L HA -0.121 4.226 4.340 0.011 0.000 0.210 74 L C 0.210 177.119 176.870 0.064 0.000 1.073 74 L CA 2.075 56.956 54.840 0.068 0.000 0.748 74 L CB -0.493 41.605 42.059 0.065 0.000 0.891 74 L HN 0.948 nan 8.230 nan 0.000 0.431 75 D N -5.762 114.680 120.400 0.071 0.000 2.779 75 D HA 0.093 4.739 4.640 0.011 0.000 0.331 75 D C 0.333 176.655 176.300 0.036 0.000 1.331 75 D CA -0.364 53.654 54.000 0.031 0.000 0.866 75 D CB -0.135 40.656 40.800 -0.015 0.000 1.409 75 D HN -0.214 nan 8.370 nan 0.000 0.486 76 N N -1.488 117.184 118.700 -0.046 0.000 2.166 76 N HA -0.167 4.580 4.740 0.011 0.000 0.186 76 N C 1.386 176.978 175.510 0.136 0.000 1.019 76 N CA 1.499 54.562 53.050 0.022 0.000 0.856 76 N CB -0.168 38.309 38.487 -0.017 0.000 0.993 76 N HN 0.373 nan 8.380 nan 0.000 0.426 77 H N -0.184 118.981 119.070 0.159 0.000 2.352 77 H HA -0.004 4.559 4.556 0.011 0.000 0.299 77 H C 1.963 177.385 175.328 0.156 0.000 1.097 77 H CA 1.377 57.513 56.048 0.147 0.000 1.311 77 H CB -0.894 28.920 29.762 0.086 0.000 1.377 77 H HN 0.330 nan 8.280 nan 0.000 0.504 78 A N 0.691 123.654 122.820 0.239 0.000 1.908 78 A HA -0.195 4.132 4.320 0.011 0.000 0.218 78 A C 2.632 180.320 177.584 0.173 0.000 1.181 78 A CA 2.318 54.464 52.037 0.181 0.000 0.627 78 A CB -0.986 18.099 19.000 0.141 0.000 0.818 78 A HN 0.457 nan 8.150 nan 0.000 0.445 79 T N -1.047 113.615 114.554 0.180 0.000 2.708 79 T HA -0.145 4.212 4.350 0.011 0.000 0.266 79 T C 1.787 176.548 174.700 0.103 0.000 1.037 79 T CA 1.985 64.187 62.100 0.170 0.000 1.146 79 T CB -0.429 68.528 68.868 0.148 0.000 0.865 79 T HN 0.726 nan 8.240 nan 0.000 0.435 80 H N 0.576 119.732 119.070 0.144 0.000 2.357 80 H HA 0.038 4.600 4.556 0.011 0.000 0.301 80 H C 2.439 177.822 175.328 0.091 0.000 1.082 80 H CA 1.559 57.673 56.048 0.111 0.000 1.342 80 H CB -0.022 29.802 29.762 0.103 0.000 1.389 80 H HN 0.439 nan 8.280 nan 0.000 0.511 81 E N 0.507 120.836 120.200 0.215 0.000 2.085 81 E HA -0.181 4.176 4.350 0.011 0.000 0.194 81 E C 2.067 178.718 176.600 0.085 0.000 0.994 81 E CA 1.476 57.958 56.400 0.137 0.000 0.801 81 E CB 0.002 29.784 29.700 0.137 0.000 0.743 81 E HN 0.244 nan 8.360 nan 0.000 0.453 82 V N 1.206 121.163 119.914 0.071 0.000 2.295 82 V HA -0.252 3.875 4.120 0.011 0.000 0.246 82 V C 2.428 178.509 176.094 -0.021 0.000 1.049 82 V CA 1.577 63.860 62.300 -0.028 0.000 1.024 82 V CB -0.376 31.396 31.823 -0.085 0.000 0.648 82 V HN 0.357 nan 8.190 nan 0.000 0.447 83 L N -0.200 121.058 121.223 0.058 0.000 2.465 83 L HA 0.114 4.461 4.340 0.011 0.000 0.224 83 L C 1.399 178.290 176.870 0.036 0.000 1.145 83 L CA 0.595 55.471 54.840 0.061 0.000 0.834 83 L CB -0.706 41.382 42.059 0.048 0.000 0.944 83 L HN 0.452 nan 8.230 nan 0.000 0.451 87 G N 0.340 109.127 108.800 -0.023 0.000 2.159 87 G HA2 -0.293 3.674 3.960 0.011 0.000 0.256 87 G HA3 -0.293 3.674 3.960 0.011 0.000 0.256 87 G C 0.788 175.674 174.900 -0.024 0.000 0.977 87 G CA 0.324 45.413 45.100 -0.020 0.000 0.652 87 G HN 0.475 nan 8.290 nan 0.000 0.531 88 V N 0.785 120.679 119.914 -0.033 0.000 2.379 88 V HA 0.043 4.170 4.120 0.011 0.000 0.245 88 V C 3.244 179.333 176.094 -0.009 0.000 1.044 88 V CA 2.753 65.036 62.300 -0.030 0.000 1.036 88 V CB -1.018 30.780 31.823 -0.042 0.000 0.664 88 V HN 0.945 nan 8.190 nan 0.000 0.453 89 A N 0.701 123.515 122.820 -0.010 0.000 1.896 89 A HA -0.363 3.963 4.320 0.011 0.000 0.220 89 A C 2.397 179.968 177.584 -0.022 0.000 1.206 89 A CA 2.768 54.797 52.037 -0.014 0.000 0.647 89 A CB -0.702 18.291 19.000 -0.013 0.000 0.828 89 A HN 0.552 nan 8.150 nan 0.000 0.455 90 R N -0.437 120.054 120.500 -0.015 0.000 2.096 90 R HA -0.007 4.340 4.340 0.011 0.000 0.235 90 R C 2.036 178.332 176.300 -0.007 0.000 1.127 90 R CA 1.447 57.539 56.100 -0.014 0.000 0.968 90 R CB -0.411 29.888 30.300 -0.002 0.000 0.861 90 R HN 0.417 nan 8.270 nan 0.000 0.440 91 A N 0.730 123.553 122.820 0.004 0.000 2.206 91 A HA 0.056 4.383 4.320 0.011 0.000 0.211 91 A C 1.968 179.570 177.584 0.029 0.000 1.158 91 A CA 0.424 52.476 52.037 0.025 0.000 0.761 91 A CB -0.240 18.775 19.000 0.024 0.000 0.801 91 A HN 0.351 nan 8.150 nan 0.000 0.473 92 L N -0.522 120.700 121.223 -0.001 0.000 2.217 92 L HA -0.010 4.337 4.340 0.011 0.000 0.211 92 L C 1.680 178.505 176.870 -0.076 0.000 1.107 92 L CA 0.220 55.049 54.840 -0.020 0.000 0.783 92 L CB -0.557 41.478 42.059 -0.040 0.000 0.919 92 L HN 0.402 nan 8.230 nan 0.000 0.442 93 A N -0.199 122.545 122.820 -0.127 0.000 2.548 93 A HA 0.023 4.350 4.320 0.011 0.000 0.247 93 A C 0.435 177.857 177.584 -0.270 0.000 1.067 93 A CA -0.010 51.817 52.037 -0.350 0.000 0.757 93 A CB -0.406 18.381 19.000 -0.354 0.000 0.996 93 A HN 0.606 nan 8.150 nan 0.000 0.504 94 H N 0.505 119.601 119.070 0.043 0.000 2.899 94 H HA -0.118 4.445 4.556 0.011 0.000 0.282 94 H C -0.124 175.334 175.328 0.217 0.000 1.198 94 H CA 1.429 57.571 56.048 0.158 0.000 1.140 94 H CB -1.352 28.505 29.762 0.157 0.000 1.317 94 H HN 0.753 nan 8.280 nan 0.000 0.375 95 R N 0.534 121.151 120.500 0.194 0.000 2.711 95 R HA 0.501 4.848 4.340 0.011 0.000 0.284 95 R C 0.229 176.645 176.300 0.194 0.000 0.968 95 R CA -0.648 55.563 56.100 0.185 0.000 0.924 95 R CB 1.288 31.659 30.300 0.119 0.000 1.162 95 R HN -0.021 nan 8.270 nan 0.000 0.465 96 T N 3.115 117.754 114.554 0.141 0.000 2.771 96 T HA 0.378 4.734 4.350 0.011 0.000 0.291 96 T C 0.324 175.005 174.700 -0.032 0.000 0.954 96 T CA -0.349 61.806 62.100 0.091 0.000 1.045 96 T CB 0.512 69.405 68.868 0.040 0.000 0.917 96 T HN 0.164 nan 8.240 nan 0.000 0.484 97 I N 4.272 124.807 120.570 -0.057 0.000 2.339 97 I HA 0.319 4.496 4.170 0.011 0.000 0.290 97 I C -0.105 175.855 176.117 -0.262 0.000 0.994 97 I CA -1.064 60.115 61.300 -0.202 0.000 1.191 97 I CB 1.295 39.090 38.000 -0.342 0.000 1.343 97 I HN 0.313 nan 8.210 nan 0.000 0.458 98 V N 5.497 125.290 119.914 -0.202 0.000 2.311 98 V HA 0.269 4.396 4.120 0.011 0.000 0.275 98 V C -0.233 175.707 176.094 -0.257 0.000 1.022 98 V CA -0.602 61.557 62.300 -0.236 0.000 0.830 98 V CB 1.531 33.314 31.823 -0.066 0.000 1.012 98 V HN 0.609 nan 8.190 nan 0.000 0.452 99 D N 3.253 123.391 120.400 -0.436 0.000 2.412 99 D HA 0.319 4.966 4.640 0.011 0.000 0.224 99 D C -0.047 176.102 176.300 -0.252 0.000 1.093 99 D CA -0.273 53.597 54.000 -0.217 0.000 0.850 99 D CB 1.018 41.727 40.800 -0.151 0.000 1.046 99 D HN 0.480 nan 8.370 nan 0.000 0.507 100 Y N 1.343 121.685 120.300 0.071 0.000 2.457 100 Y HA 0.161 4.718 4.550 0.011 0.000 0.263 100 Y C 1.057 176.989 175.900 0.055 0.000 1.164 100 Y CA -0.120 58.006 58.100 0.042 0.000 1.274 100 Y CB 0.485 38.978 38.460 0.055 0.000 1.097 100 Y HN 0.211 nan 8.280 nan 0.000 0.523 101 T N 1.338 116.016 114.554 0.205 0.000 2.853 101 T HA 0.043 4.399 4.350 0.011 0.000 0.298 101 T C 0.456 175.222 174.700 0.110 0.000 0.978 101 T CA 0.175 62.374 62.100 0.165 0.000 1.152 101 T CB 0.372 69.351 68.868 0.184 0.000 0.914 101 T HN 0.049 nan 8.240 nan 0.000 0.539 102 T N 6.559 121.161 114.554 0.079 0.000 2.779 102 T HA 0.313 4.670 4.350 0.011 0.000 0.296 102 T C 0.543 175.266 174.700 0.037 0.000 0.938 102 T CA -0.670 61.455 62.100 0.042 0.000 1.119 102 T CB -0.036 68.842 68.868 0.017 0.000 0.891 102 T HN 0.755 nan 8.240 nan 0.000 0.526 103 N N 1.298 120.021 118.700 0.039 0.000 2.902 103 N HA 0.636 5.383 4.740 0.011 0.000 0.268 103 N C -1.320 174.213 175.510 0.038 0.000 1.450 103 N CA -1.153 51.919 53.050 0.037 0.000 0.819 103 N CB 1.084 39.610 38.487 0.066 0.000 1.540 103 N HN 0.507 nan 8.380 nan 0.000 0.545 104 A N -0.384 122.459 122.820 0.039 0.000 2.316 104 A HA 0.332 4.659 4.320 0.011 0.000 0.284 104 A C 0.179 177.813 177.584 0.082 0.000 1.115 104 A CA -0.527 51.538 52.037 0.046 0.000 0.812 104 A CB 0.097 19.116 19.000 0.031 0.000 1.064 104 A HN 0.654 nan 8.150 nan 0.000 0.489 105 Q N 0.946 120.802 119.800 0.094 0.000 2.361 105 Q HA 0.163 4.510 4.340 0.011 0.000 0.276 105 Q C 0.426 176.493 176.000 0.112 0.000 1.022 105 Q CA 1.237 57.130 55.803 0.151 0.000 0.898 105 Q CB 0.269 29.105 28.738 0.162 0.000 1.246 105 Q HN 1.015 nan 8.270 nan 0.000 0.410 106 D N 0.957 121.427 120.400 0.118 0.000 2.277 106 D HA -0.214 4.432 4.640 0.011 0.000 0.167 106 D C 0.049 176.367 176.300 0.029 0.000 0.974 106 D CA 1.351 55.373 54.000 0.036 0.000 1.013 106 D CB -1.178 39.636 40.800 0.023 0.000 1.086 106 D HN 0.779 nan 8.370 nan 0.000 0.498 107 E N 1.229 121.471 120.200 0.071 0.000 2.072 107 E HA -0.011 4.346 4.350 0.011 0.000 0.191 107 E C 2.345 178.986 176.600 0.069 0.000 0.985 107 E CA 1.370 57.819 56.400 0.083 0.000 0.801 107 E CB -0.422 29.338 29.700 0.100 0.000 0.750 107 E HN 0.550 nan 8.360 nan 0.000 0.452 108 G N 1.640 110.524 108.800 0.141 0.000 2.408 108 G HA2 -0.197 3.770 3.960 0.011 0.000 0.217 108 G HA3 -0.197 3.770 3.960 0.011 0.000 0.217 108 G C 1.561 176.419 174.900 -0.070 0.000 1.150 108 G CA 0.497 45.737 45.100 0.233 0.000 0.776 108 G HN 0.037 nan 8.290 nan 0.000 0.542 109 L N 1.311 122.403 121.223 -0.219 0.000 2.141 109 L HA 0.178 4.525 4.340 0.011 0.000 0.209 109 L C 3.109 179.778 176.870 -0.335 0.000 1.094 109 L CA 1.400 55.941 54.840 -0.498 0.000 0.763 109 L CB -1.126 40.666 42.059 -0.445 0.000 0.908 109 L HN 0.261 nan 8.230 nan 0.000 0.437 110 A N -0.702 122.001 122.820 -0.196 0.000 1.872 110 A HA -0.089 4.238 4.320 0.011 0.000 0.214 110 A C 2.207 179.683 177.584 -0.181 0.000 1.187 110 A CA 1.027 52.988 52.037 -0.128 0.000 0.614 110 A CB -0.755 18.236 19.000 -0.015 0.000 0.826 110 A HN 0.251 nan 8.150 nan 0.000 0.442 111 L N 0.114 121.196 121.223 -0.236 0.000 1.997 111 L HA -0.293 4.053 4.340 0.011 0.000 0.216 111 L C 2.710 179.143 176.870 -0.729 0.000 1.074 111 L CA 2.522 57.093 54.840 -0.448 0.000 0.763 111 L CB -1.094 40.693 42.059 -0.454 0.000 0.890 111 L HN 0.672 nan 8.230 nan 0.000 0.434 112 Q N -1.129 118.131 119.800 -0.900 0.000 2.061 112 Q HA -0.193 4.154 4.340 0.011 0.000 0.204 112 Q C 2.105 177.898 176.000 -0.345 0.000 0.984 112 Q CA 1.946 57.305 55.803 -0.740 0.000 0.846 112 Q CB -0.459 28.000 28.738 -0.466 0.000 0.902 112 Q HN 0.547 nan 8.270 nan 0.000 0.421 113 G N 1.480 110.111 108.800 -0.283 0.000 2.446 113 G HA2 -0.280 3.686 3.960 0.011 0.000 0.217 113 G HA3 -0.280 3.686 3.960 0.011 0.000 0.217 113 G C 1.354 176.168 174.900 -0.144 0.000 1.168 113 G CA 0.978 45.973 45.100 -0.176 0.000 0.771 113 G HN 0.440 nan 8.290 nan 0.000 0.551 114 L N 1.218 122.348 121.223 -0.155 0.000 2.012 114 L HA -0.050 4.297 4.340 0.011 0.000 0.210 114 L C 2.747 179.546 176.870 -0.117 0.000 1.073 114 L CA 1.783 56.555 54.840 -0.113 0.000 0.748 114 L CB -1.198 40.804 42.059 -0.095 0.000 0.891 114 L HN 0.103 nan 8.230 nan 0.000 0.431 115 V N 0.903 120.724 119.914 -0.155 0.000 2.343 115 V HA -0.257 3.870 4.120 0.011 0.000 0.247 115 V C 2.594 178.627 176.094 -0.102 0.000 1.051 115 V CA 1.935 64.170 62.300 -0.108 0.000 1.036 115 V CB -0.978 30.812 31.823 -0.055 0.000 0.654 115 V HN 0.547 nan 8.190 nan 0.000 0.451 116 N N -0.134 118.510 118.700 -0.094 0.000 2.120 116 N HA -0.188 4.559 4.740 0.011 0.000 0.188 116 N C 1.955 177.408 175.510 -0.094 0.000 1.024 116 N CA 1.332 54.330 53.050 -0.087 0.000 0.852 116 N CB -0.252 38.206 38.487 -0.049 0.000 1.003 116 N HN 0.578 nan 8.380 nan 0.000 0.424 117 Q N 0.306 120.055 119.800 -0.084 0.000 2.135 117 Q HA -0.045 4.302 4.340 0.011 0.000 0.204 117 Q C 1.624 177.577 176.000 -0.079 0.000 0.981 117 Q CA 1.417 57.177 55.803 -0.071 0.000 0.856 117 Q CB -0.081 28.620 28.738 -0.061 0.000 0.902 117 Q HN 0.367 nan 8.270 nan 0.000 0.425 118 A N -0.560 122.204 122.820 -0.094 0.000 2.235 118 A HA 0.229 4.556 4.320 0.011 0.000 0.208 118 A C 1.390 178.876 177.584 -0.163 0.000 1.172 118 A CA 0.918 52.894 52.037 -0.103 0.000 0.786 118 A CB -0.123 18.825 19.000 -0.087 0.000 0.804 118 A HN 0.486 nan 8.150 nan 0.000 0.479 119 G N -2.275 106.410 108.800 -0.192 0.000 2.131 119 G HA2 0.022 3.988 3.960 0.011 0.000 0.223 119 G HA3 0.022 3.988 3.960 0.011 0.000 0.223 119 G C 0.601 175.245 174.900 -0.427 0.000 0.990 119 G CA 0.244 45.171 45.100 -0.289 0.000 0.671 119 G HN 1.315 nan 8.290 nan 0.000 0.521 120 G N -1.197 107.393 108.800 -0.349 0.000 2.552 120 G HA2 0.661 4.628 3.960 0.011 0.000 0.318 120 G HA3 0.661 4.628 3.960 0.011 0.000 0.318 120 G C -0.728 173.874 174.900 -0.498 0.000 1.240 120 G CA -0.741 44.140 45.100 -0.364 0.000 1.002 120 G HN 0.385 nan 8.290 nan 0.000 0.493 121 H N -0.975 118.135 119.070 0.066 0.000 2.547 121 H HA 0.261 4.824 4.556 0.011 0.000 0.342 121 H C -1.665 173.742 175.328 0.132 0.000 1.048 121 H CA -0.383 55.728 56.048 0.105 0.000 1.204 121 H CB 2.127 31.953 29.762 0.107 0.000 1.493 121 H HN 0.457 nan 8.280 nan 0.000 0.511 122 Y N 2.861 123.236 120.300 0.125 0.000 2.331 122 Y HA 0.379 4.935 4.550 0.011 0.000 0.338 122 Y C -1.069 174.923 175.900 0.152 0.000 0.992 122 Y CA -0.614 57.530 58.100 0.073 0.000 1.121 122 Y CB 0.968 39.449 38.460 0.034 0.000 1.184 122 Y HN 0.322 nan 8.280 nan 0.000 0.469 123 V N 7.384 127.068 119.914 -0.384 0.000 2.444 123 V HA 0.322 4.448 4.120 0.011 0.000 0.294 123 V C -0.433 175.284 176.094 -0.629 0.000 1.022 123 V CA -1.226 60.923 62.300 -0.253 0.000 0.850 123 V CB 1.452 33.271 31.823 -0.006 0.000 0.992 123 V HN 0.704 nan 8.190 nan 0.000 0.426 124 K N 3.090 123.196 120.400 -0.490 0.000 2.174 124 K HA 0.697 5.023 4.320 0.011 0.000 0.275 124 K C 0.196 176.550 176.600 -0.411 0.000 1.015 124 K CA -0.106 55.901 56.287 -0.468 0.000 0.933 124 K CB 1.472 33.783 32.500 -0.315 0.000 1.025 124 K HN 0.875 nan 8.250 nan 0.000 0.463 128 V N 7.018 126.947 119.914 0.025 0.000 2.008 128 V HA 0.750 4.877 4.120 0.011 0.000 0.262 128 V C 0.552 176.590 176.094 -0.093 0.000 1.580 128 V CA 0.505 62.774 62.300 -0.051 0.000 1.515 128 V CB -0.684 31.065 31.823 -0.124 0.000 1.474 128 V HN 0.680 nan 8.190 nan 0.000 0.504 129 A N 1.517 124.270 122.820 -0.113 0.000 2.604 129 A HA 0.777 5.103 4.320 0.011 0.000 0.295 129 A C -1.291 176.189 177.584 -0.172 0.000 1.067 129 A CA -0.653 51.320 52.037 -0.107 0.000 0.683 129 A CB 1.039 20.035 19.000 -0.007 0.000 1.281 129 A HN 0.267 nan 8.150 nan 0.000 0.407 130 Y N 0.925 121.252 120.300 0.045 0.000 2.314 130 Y HA 0.319 4.876 4.550 0.011 0.000 0.334 130 Y C -1.336 174.587 175.900 0.038 0.000 1.266 130 Y CA -0.973 57.159 58.100 0.053 0.000 1.391 130 Y CB 0.270 38.763 38.460 0.056 0.000 1.306 130 Y HN 0.509 nan 8.280 nan 0.000 0.558 131 P HA -0.221 nan 4.420 nan 0.000 0.216 131 P C 1.144 178.504 177.300 0.100 0.000 1.150 131 P CA 2.226 65.390 63.100 0.107 0.000 0.843 131 P CB 0.102 31.858 31.700 0.094 0.000 0.787 132 R N -0.879 119.693 120.500 0.120 0.000 2.200 132 R HA -0.067 4.279 4.340 0.011 0.000 0.234 132 R C 1.115 177.485 176.300 0.117 0.000 1.127 132 R CA 1.528 57.688 56.100 0.099 0.000 0.989 132 R CB -1.002 29.348 30.300 0.083 0.000 0.869 132 R HN 0.185 nan 8.270 nan 0.000 0.459 133 N N 0.692 119.470 118.700 0.130 0.000 2.203 133 N HA 0.108 4.855 4.740 0.011 0.000 0.207 133 N C -0.564 175.023 175.510 0.128 0.000 1.130 133 N CA -0.080 53.055 53.050 0.142 0.000 0.861 133 N CB 0.954 39.489 38.487 0.081 0.000 1.005 133 N HN -0.043 nan 8.380 nan 0.000 0.507 134 V N 0.685 120.650 119.914 0.084 0.000 2.617 134 V HA 0.157 4.284 4.120 0.011 0.000 0.304 134 V C 1.578 177.711 176.094 0.066 0.000 1.040 134 V CA 1.216 63.547 62.300 0.051 0.000 1.149 134 V CB 0.326 32.155 31.823 0.010 0.000 0.914 134 V HN 0.609 nan 8.190 nan 0.000 0.487 135 G N 2.796 111.633 108.800 0.060 0.000 2.217 135 G HA2 -0.240 3.726 3.960 0.011 0.000 0.246 135 G HA3 -0.240 3.726 3.960 0.011 0.000 0.246 135 G C 0.347 175.284 174.900 0.061 0.000 0.990 135 G CA 0.242 45.370 45.100 0.046 0.000 0.627 135 G HN 0.886 nan 8.290 nan 0.000 0.522 136 H N 1.686 120.769 119.070 0.022 0.000 2.803 136 H HA 0.336 4.899 4.556 0.011 0.000 0.330 136 H C 1.869 177.210 175.328 0.022 0.000 1.057 136 H CA -0.023 56.043 56.048 0.029 0.000 1.458 136 H CB 0.746 30.537 29.762 0.048 0.000 1.470 136 H HN 0.070 nan 8.280 nan 0.000 0.560 137 R N 3.289 123.827 120.500 0.063 0.000 2.159 137 R HA -0.125 4.221 4.340 0.011 0.000 0.237 137 R C 1.222 177.646 176.300 0.206 0.000 1.131 137 R CA 1.077 57.215 56.100 0.064 0.000 0.982 137 R CB 0.019 30.305 30.300 -0.023 0.000 0.868 137 R HN 0.736 nan 8.270 nan 0.000 0.453 138 E N -0.062 120.447 120.200 0.515 0.000 2.474 138 E HA 0.103 4.460 4.350 0.011 0.000 0.195 138 E C -0.104 176.670 176.600 0.290 0.000 1.039 138 E CA -0.183 56.452 56.400 0.391 0.000 0.881 138 E CB 0.466 30.318 29.700 0.254 0.000 0.970 138 E HN 0.023 nan 8.360 nan 0.000 0.486 139 S N 0.516 116.352 115.700 0.227 0.000 2.585 139 S HA 0.170 4.646 4.470 0.011 0.000 0.273 139 S C -0.414 174.288 174.600 0.169 0.000 1.339 139 S CA -0.160 58.141 58.200 0.169 0.000 1.028 139 S CB 0.408 63.684 63.200 0.127 0.000 0.906 139 S HN 0.199 nan 8.310 nan 0.000 0.528 140 H N 0.187 119.313 119.070 0.094 0.000 2.569 140 H HA 0.594 5.157 4.556 0.011 0.000 0.357 140 H C -0.178 175.203 175.328 0.089 0.000 1.153 140 H CA -0.351 55.767 56.048 0.117 0.000 1.193 140 H CB 1.552 31.347 29.762 0.054 0.000 1.602 140 H HN 0.613 nan 8.280 nan 0.000 0.523 141 S N 2.125 117.957 115.700 0.220 0.000 2.599 141 S HA 0.709 5.186 4.470 0.011 0.000 0.287 141 S C -0.783 173.866 174.600 0.081 0.000 1.105 141 S CA -0.915 57.365 58.200 0.133 0.000 0.899 141 S CB 1.490 64.792 63.200 0.170 0.000 1.100 141 S HN 0.461 nan 8.310 nan 0.000 0.482 142 I N 1.617 122.122 120.570 -0.107 0.000 2.474 142 I HA 0.503 4.679 4.170 0.011 0.000 0.294 142 I C -0.807 175.020 176.117 -0.482 0.000 1.005 142 I CA -0.568 60.636 61.300 -0.160 0.000 1.113 142 I CB 1.780 39.741 38.000 -0.064 0.000 1.289 142 I HN 0.720 nan 8.210 nan 0.000 0.436 143 H N 2.175 121.045 119.070 -0.332 0.000 2.747 143 H HA 0.725 5.287 4.556 0.011 0.000 0.371 143 H C -0.489 174.316 175.328 -0.871 0.000 1.161 143 H CA -0.441 55.316 56.048 -0.485 0.000 1.167 143 H CB 2.393 31.890 29.762 -0.441 0.000 1.732 143 H HN 0.506 nan 8.280 nan 0.000 0.544 144 T N -0.069 114.088 114.554 -0.662 0.000 2.731 144 T HA 0.568 4.925 4.350 0.011 0.000 0.300 144 T C 0.222 174.795 174.700 -0.212 0.000 1.283 144 T CA 0.395 61.927 62.100 -0.947 0.000 1.005 144 T CB 1.118 69.469 68.868 -0.860 0.000 1.420 144 T HN 1.015 nan 8.240 nan 0.000 0.503 145 G N 1.546 110.457 108.800 0.185 0.000 2.964 145 G HA2 -0.076 3.891 3.960 0.011 0.000 0.229 145 G HA3 -0.076 3.891 3.960 0.011 0.000 0.229 145 G C -0.813 174.437 174.900 0.583 0.000 1.395 145 G CA 0.296 45.728 45.100 0.553 0.000 1.060 145 G HN 0.871 nan 8.290 nan 0.000 0.568 146 D N 1.296 121.978 120.400 0.469 0.000 2.411 146 D HA 0.396 5.043 4.640 0.011 0.000 0.225 146 D C 1.521 177.929 176.300 0.180 0.000 1.156 146 D CA -0.283 53.907 54.000 0.317 0.000 0.874 146 D CB 1.075 42.045 40.800 0.283 0.000 1.034 146 D HN 0.504 nan 8.370 nan 0.000 0.502 147 R N 3.189 123.629 120.500 -0.099 0.000 2.083 147 R HA -0.151 4.196 4.340 0.011 0.000 0.237 147 R C 1.623 177.747 176.300 -0.292 0.000 1.137 147 R CA 1.359 57.034 56.100 -0.708 0.000 0.951 147 R CB 0.164 30.054 30.300 -0.684 0.000 0.851 147 R HN 0.514 nan 8.270 nan 0.000 0.434 148 E N -0.514 119.593 120.200 -0.155 0.000 2.070 148 E HA -0.232 4.125 4.350 0.011 0.000 0.197 148 E C 1.823 178.337 176.600 -0.143 0.000 1.004 148 E CA 1.457 57.776 56.400 -0.134 0.000 0.805 148 E CB -0.092 29.543 29.700 -0.107 0.000 0.744 148 E HN 0.506 nan 8.360 nan 0.000 0.451 149 A N 0.488 123.258 122.820 -0.084 0.000 1.929 149 A HA -0.150 4.177 4.320 0.011 0.000 0.216 149 A C 1.922 179.528 177.584 0.038 0.000 1.176 149 A CA 0.926 52.936 52.037 -0.044 0.000 0.628 149 A CB -0.684 18.345 19.000 0.048 0.000 0.816 149 A HN 0.411 nan 8.150 nan 0.000 0.444 150 F N 1.199 121.113 119.950 -0.060 0.000 2.095 150 F HA -0.190 4.344 4.527 0.011 0.000 0.298 150 F C 2.130 177.857 175.800 -0.121 0.000 1.104 150 F CA 2.242 60.205 58.000 -0.062 0.000 1.232 150 F CB -0.115 38.891 39.000 0.008 0.000 0.987 150 F HN 0.207 nan 8.300 nan 0.000 0.475 151 E N 0.302 120.290 120.200 -0.353 0.000 2.106 151 E HA -0.253 4.104 4.350 0.011 0.000 0.192 151 E C 2.220 178.567 176.600 -0.421 0.000 0.984 151 E CA 1.170 57.299 56.400 -0.452 0.000 0.806 151 E CB -0.626 28.935 29.700 -0.232 0.000 0.750 151 E HN 0.648 nan 8.360 nan 0.000 0.458 152 Q N -0.053 119.516 119.800 -0.386 0.000 2.061 152 Q HA -0.167 4.179 4.340 0.011 0.000 0.204 152 Q C 1.180 176.810 176.000 -0.617 0.000 0.984 152 Q CA 1.264 56.765 55.803 -0.504 0.000 0.846 152 Q CB 0.070 28.440 28.738 -0.613 0.000 0.902 152 Q HN 0.397 nan 8.270 nan 0.000 0.421 153 H N -1.158 117.752 119.070 -0.266 0.000 2.520 153 H HA 0.126 4.688 4.556 0.011 0.000 0.284 153 H C 1.351 176.490 175.328 -0.316 0.000 1.037 153 H CA 0.035 55.944 56.048 -0.232 0.000 1.168 153 H CB 0.295 29.964 29.762 -0.155 0.000 1.497 153 H HN 0.274 nan 8.280 nan 0.000 0.547 154 R N 1.166 121.401 120.500 -0.443 0.000 2.105 154 R HA -0.118 4.229 4.340 0.011 0.000 0.239 154 R C 2.023 178.178 176.300 -0.242 0.000 1.135 154 R CA 1.286 57.056 56.100 -0.551 0.000 0.967 154 R CB 0.092 29.966 30.300 -0.709 0.000 0.861 154 R HN 0.233 nan 8.270 nan 0.000 0.442 155 A N 1.123 123.838 122.820 -0.174 0.000 1.930 155 A HA -0.136 4.190 4.320 0.011 0.000 0.217 155 A C 2.042 179.595 177.584 -0.052 0.000 1.175 155 A CA 1.128 53.106 52.037 -0.098 0.000 0.627 155 A CB -0.498 18.450 19.000 -0.086 0.000 0.815 155 A HN 0.409 nan 8.150 nan 0.000 0.443 156 L N -0.155 121.048 121.223 -0.033 0.000 2.017 156 L HA -0.082 4.264 4.340 0.011 0.000 0.208 156 L C 2.153 179.039 176.870 0.026 0.000 1.073 156 L CA 1.748 56.593 54.840 0.009 0.000 0.745 156 L CB -0.441 41.642 42.059 0.038 0.000 0.894 156 L HN 0.371 nan 8.230 nan 0.000 0.432 157 L N -0.679 120.557 121.223 0.021 0.000 2.201 157 L HA -0.151 4.196 4.340 0.011 0.000 0.212 157 L C 2.417 179.355 176.870 0.113 0.000 1.105 157 L CA 1.099 55.998 54.840 0.097 0.000 0.775 157 L CB -0.660 41.437 42.059 0.064 0.000 0.913 157 L HN 0.378 nan 8.230 nan 0.000 0.440 158 E N 0.284 120.511 120.200 0.046 0.000 2.265 158 E HA -0.156 4.201 4.350 0.011 0.000 0.196 158 E C 2.196 178.805 176.600 0.014 0.000 0.996 158 E CA 0.744 57.161 56.400 0.028 0.000 0.832 158 E CB -0.190 29.497 29.700 -0.022 0.000 0.756 158 E HN 0.559 nan 8.360 nan 0.000 0.491 159 G N 0.993 109.804 108.800 0.018 0.000 2.450 159 G HA2 -0.232 3.734 3.960 0.011 0.000 0.220 159 G HA3 -0.232 3.734 3.960 0.011 0.000 0.220 159 G C 1.482 176.396 174.900 0.024 0.000 1.130 159 G CA 0.509 45.618 45.100 0.015 0.000 0.760 159 G HN 0.139 nan 8.290 nan 0.000 0.557 160 L N -0.421 120.828 121.223 0.043 0.000 2.249 160 L HA 0.420 4.767 4.340 0.011 0.000 0.207 160 L C 1.159 178.057 176.870 0.047 0.000 1.090 160 L CA 0.556 55.413 54.840 0.028 0.000 0.802 160 L CB 0.019 42.077 42.059 -0.002 0.000 0.947 160 L HN 0.259 nan 8.230 nan 0.000 0.453 161 A N -0.837 122.028 122.820 0.075 0.000 2.456 161 A HA 0.552 4.879 4.320 0.011 0.000 0.288 161 A C 0.607 178.212 177.584 0.034 0.000 1.042 161 A CA -0.031 52.053 52.037 0.079 0.000 0.738 161 A CB 1.035 20.102 19.000 0.111 0.000 1.266 161 A HN 0.146 nan 8.150 nan 0.000 0.407 162 G N 0.649 109.436 108.800 -0.022 0.000 2.470 162 G HA2 0.042 4.009 3.960 0.011 0.000 0.220 162 G HA3 0.042 4.009 3.960 0.011 0.000 0.220 162 G C 0.535 175.220 174.900 -0.359 0.000 1.121 162 G CA 0.753 45.747 45.100 -0.177 0.000 0.766 162 G HN 0.779 nan 8.290 nan 0.000 0.553 163 H N -0.720 118.249 119.070 -0.168 0.000 2.489 163 H HA 0.525 5.088 4.556 0.011 0.000 0.343 163 H C -0.916 174.354 175.328 -0.096 0.000 1.086 163 H CA -0.201 55.689 56.048 -0.262 0.000 1.198 163 H CB 2.089 31.342 29.762 -0.847 0.000 1.490 163 H HN 0.011 nan 8.280 nan 0.000 0.504 164 T N 1.983 116.640 114.554 0.172 0.000 2.896 164 T HA 0.470 4.827 4.350 0.011 0.000 0.297 164 T C -1.349 173.525 174.700 0.290 0.000 1.108 164 T CA -0.608 61.667 62.100 0.291 0.000 1.004 164 T CB 1.887 71.014 68.868 0.431 0.000 1.159 164 T HN 0.307 nan 8.240 nan 0.000 0.499 165 V N 3.985 124.042 119.914 0.238 0.000 2.808 165 V HA 0.733 4.860 4.120 0.011 0.000 0.308 165 V C -1.575 174.481 176.094 -0.063 0.000 1.099 165 V CA -0.910 61.458 62.300 0.113 0.000 0.920 165 V CB 1.751 33.598 31.823 0.041 0.000 1.014 165 V HN 0.876 nan 8.190 nan 0.000 0.425 166 F N 6.912 126.686 119.950 -0.292 0.000 2.415 166 F HA 0.761 5.295 4.527 0.011 0.000 0.348 166 F C -0.763 174.895 175.800 -0.235 0.000 1.119 166 F CA -0.376 57.344 58.000 -0.467 0.000 1.069 166 F CB 1.117 39.729 39.000 -0.647 0.000 1.124 166 F HN 0.402 nan 8.300 nan 0.000 0.472 167 L N 7.581 128.419 121.223 -0.642 0.000 2.354 167 L HA 0.556 4.902 4.340 0.011 0.000 0.269 167 L C -2.199 174.373 176.870 -0.496 0.000 1.005 167 L CA -2.335 52.281 54.840 -0.374 0.000 0.819 167 L CB 2.284 44.158 42.059 -0.309 0.000 1.311 167 L HN 0.457 nan 8.230 nan 0.000 0.423 168 P HA -0.145 nan 4.420 nan 0.000 0.270 168 P C 0.307 177.573 177.300 -0.058 0.000 1.227 168 P CA -0.118 62.987 63.100 0.009 0.000 0.788 168 P CB 0.817 32.580 31.700 0.105 0.000 0.926 169 W N 2.539 123.799 121.300 -0.067 0.000 2.302 169 W HA -0.246 4.421 4.660 0.011 0.000 0.320 169 W C 1.530 178.024 176.519 -0.041 0.000 1.241 169 W CA 2.988 60.298 57.345 -0.058 0.000 1.264 169 W CB -0.892 28.566 29.460 -0.004 0.000 1.154 169 W HN 0.478 nan 8.180 nan 0.000 0.483 170 D N -0.183 120.365 120.400 0.246 0.000 2.103 170 D HA -0.290 4.357 4.640 0.011 0.000 0.190 170 D C 1.665 177.982 176.300 0.029 0.000 0.997 170 D CA 2.182 56.275 54.000 0.154 0.000 0.833 170 D CB -1.265 39.614 40.800 0.132 0.000 0.961 170 D HN 0.326 nan 8.370 nan 0.000 0.447 171 E N 0.721 120.920 120.200 -0.002 0.000 2.085 171 E HA -0.167 4.189 4.350 0.011 0.000 0.194 171 E C 2.277 178.842 176.600 -0.058 0.000 0.994 171 E CA 1.364 57.747 56.400 -0.029 0.000 0.801 171 E CB -0.272 29.396 29.700 -0.054 0.000 0.743 171 E HN 0.431 nan 8.360 nan 0.000 0.453 172 A N 1.247 123.958 122.820 -0.182 0.000 1.865 172 A HA -0.183 4.144 4.320 0.011 0.000 0.217 172 A C 2.230 179.714 177.584 -0.166 0.000 1.191 172 A CA 1.267 53.165 52.037 -0.232 0.000 0.623 172 A CB -0.731 17.983 19.000 -0.476 0.000 0.826 172 A HN 0.133 nan 8.150 nan 0.000 0.444 173 L N -0.906 120.166 121.223 -0.252 0.000 2.056 173 L HA -0.147 4.200 4.340 0.011 0.000 0.207 173 L C 3.102 179.930 176.870 -0.070 0.000 1.078 173 L CA 0.965 55.696 54.840 -0.182 0.000 0.749 173 L CB -0.477 41.473 42.059 -0.182 0.000 0.901 173 L HN 0.444 nan 8.230 nan 0.000 0.433 174 A N -0.224 122.583 122.820 -0.023 0.000 1.902 174 A HA -0.278 4.049 4.320 0.011 0.000 0.217 174 A C 2.173 179.774 177.584 0.028 0.000 1.181 174 A CA 1.644 53.688 52.037 0.012 0.000 0.623 174 A CB -0.851 18.170 19.000 0.035 0.000 0.818 174 A HN 0.406 nan 8.150 nan 0.000 0.443 175 F N 1.039 120.938 119.950 -0.085 0.000 2.134 175 F HA -0.032 4.502 4.527 0.011 0.000 0.299 175 F C 2.492 178.255 175.800 -0.062 0.000 1.097 175 F CA 1.062 59.013 58.000 -0.081 0.000 1.264 175 F CB -0.509 38.431 39.000 -0.100 0.000 1.001 175 F HN 0.241 nan 8.300 nan 0.000 0.479 176 A N -0.561 122.178 122.820 -0.135 0.000 1.940 176 A HA -0.185 4.142 4.320 0.011 0.000 0.219 176 A C 2.200 179.739 177.584 -0.075 0.000 1.176 176 A CA 2.313 54.270 52.037 -0.133 0.000 0.631 176 A CB -1.419 17.538 19.000 -0.073 0.000 0.814 176 A HN 0.453 nan 8.150 nan 0.000 0.446 177 T N -0.214 114.281 114.554 -0.099 0.000 2.701 177 T HA -0.117 4.240 4.350 0.011 0.000 0.263 177 T C 2.050 176.703 174.700 -0.079 0.000 1.040 177 T CA 2.090 64.153 62.100 -0.062 0.000 1.147 177 T CB -0.716 68.126 68.868 -0.045 0.000 0.865 177 T HN 0.643 nan 8.240 nan 0.000 0.426 178 V N 0.776 120.602 119.914 -0.146 0.000 2.427 178 V HA -0.025 4.102 4.120 0.011 0.000 0.248 178 V C 2.364 178.309 176.094 -0.248 0.000 1.051 178 V CA 1.340 63.539 62.300 -0.168 0.000 1.048 178 V CB -1.170 30.569 31.823 -0.140 0.000 0.666 178 V HN 0.346 nan 8.190 nan 0.000 0.456 179 L N 0.865 121.814 121.223 -0.458 0.000 2.017 179 L HA -0.128 4.218 4.340 0.011 0.000 0.208 179 L C 2.541 179.145 176.870 -0.442 0.000 1.073 179 L CA 2.477 56.988 54.840 -0.548 0.000 0.745 179 L CB -0.862 40.662 42.059 -0.892 0.000 0.894 179 L HN 0.414 nan 8.230 nan 0.000 0.432 180 H N -0.611 118.238 119.070 -0.367 0.000 2.428 180 H HA 0.097 4.660 4.556 0.011 0.000 0.296 180 H C 2.192 177.393 175.328 -0.211 0.000 1.062 180 H CA 1.131 56.926 56.048 -0.421 0.000 1.350 180 H CB -0.400 29.181 29.762 -0.301 0.000 1.403 180 H HN 0.519 nan 8.280 nan 0.000 0.533 181 A N 0.728 123.560 122.820 0.020 0.000 1.859 181 A HA -0.334 3.993 4.320 0.011 0.000 0.217 181 A C 2.153 179.741 177.584 0.007 0.000 1.198 181 A CA 2.357 54.420 52.037 0.044 0.000 0.629 181 A CB -0.948 18.051 19.000 -0.002 0.000 0.830 181 A HN 0.618 nan 8.150 nan 0.000 0.446 182 H N 0.014 118.996 119.070 -0.146 0.000 2.293 182 H HA 0.023 4.586 4.556 0.011 0.000 0.300 182 H C 2.174 177.405 175.328 -0.161 0.000 1.082 182 H CA 2.297 58.252 56.048 -0.155 0.000 1.308 182 H CB -0.637 29.008 29.762 -0.194 0.000 1.375 182 H HN 0.370 nan 8.280 nan 0.000 0.495 183 A N 0.080 122.558 122.820 -0.571 0.000 1.865 183 A HA -0.150 4.176 4.320 0.011 0.000 0.217 183 A C 2.276 179.625 177.584 -0.391 0.000 1.191 183 A CA 1.821 53.460 52.037 -0.663 0.000 0.623 183 A CB -1.175 17.384 19.000 -0.734 0.000 0.826 183 A HN 0.457 nan 8.150 nan 0.000 0.444 184 F N -0.063 119.787 119.950 -0.166 0.000 2.206 184 F HA 0.044 4.577 4.527 0.011 0.000 0.298 184 F C 2.803 178.554 175.800 -0.082 0.000 1.090 184 F CA 0.318 58.278 58.000 -0.067 0.000 1.323 184 F CB -0.972 38.034 39.000 0.010 0.000 1.028 184 F HN 0.261 nan 8.300 nan 0.000 0.492 185 A N 0.258 123.130 122.820 0.087 0.000 1.902 185 A HA 0.137 4.464 4.320 0.011 0.000 0.217 185 A C 1.883 179.445 177.584 -0.037 0.000 1.181 185 A CA 1.030 53.086 52.037 0.032 0.000 0.623 185 A CB -1.281 17.740 19.000 0.034 0.000 0.818 185 A HN 0.234 nan 8.150 nan 0.000 0.443 189 T N -0.525 113.994 114.554 -0.060 0.000 2.699 189 T HA -0.265 4.091 4.350 0.011 0.000 0.268 189 T C 1.711 176.402 174.700 -0.013 0.000 1.036 189 T CA 2.400 64.495 62.100 -0.009 0.000 1.147 189 T CB -0.452 68.434 68.868 0.030 0.000 0.862 189 T HN 0.409 nan 8.240 nan 0.000 0.446 190 F N 1.571 121.387 119.950 -0.222 0.000 2.102 190 F HA 0.055 4.590 4.527 0.013 0.000 0.298 190 F C 1.766 177.515 175.800 -0.086 0.000 1.105 190 F CA 0.992 58.872 58.000 -0.199 0.000 1.239 190 F CB -0.426 38.402 39.000 -0.286 0.000 0.991 190 F HN 0.109 nan 8.300 nan 0.000 0.474 191 F N 0.874 120.867 119.950 0.072 0.000 2.134 191 F HA -0.138 4.395 4.527 0.010 0.000 0.299 191 F C 2.575 178.327 175.800 -0.080 0.000 1.097 191 F CA 1.428 59.416 58.000 -0.020 0.000 1.264 191 F CB -1.534 37.503 39.000 0.061 0.000 1.001 191 F HN 0.134 nan 8.300 nan 0.000 0.479 192 E N 0.440 120.698 120.200 0.096 0.000 2.077 192 E HA -0.189 4.168 4.350 0.011 0.000 0.193 192 E C 2.340 178.916 176.600 -0.039 0.000 0.989 192 E CA 1.159 57.571 56.400 0.020 0.000 0.800 192 E CB -0.182 29.506 29.700 -0.020 0.000 0.746 192 E HN 0.278 nan 8.360 nan 0.000 0.452 193 A N 0.478 123.237 122.820 -0.102 0.000 1.898 193 A HA -0.110 4.216 4.320 0.011 0.000 0.216 193 A C 2.406 179.890 177.584 -0.166 0.000 1.181 193 A CA 1.352 53.303 52.037 -0.144 0.000 0.620 193 A CB -0.620 18.270 19.000 -0.183 0.000 0.819 193 A HN 0.229 nan 8.150 nan 0.000 0.442 194 V N 0.006 119.757 119.914 -0.272 0.000 2.343 194 V HA -0.186 3.941 4.120 0.011 0.000 0.247 194 V C 2.830 178.880 176.094 -0.074 0.000 1.051 194 V CA 1.967 64.131 62.300 -0.226 0.000 1.036 194 V CB -1.461 30.169 31.823 -0.321 0.000 0.654 194 V HN 0.610 nan 8.190 nan 0.000 0.451 195 G N -0.353 108.429 108.800 -0.030 0.000 2.440 195 G HA2 -0.248 3.719 3.960 0.011 0.000 0.218 195 G HA3 -0.248 3.719 3.960 0.011 0.000 0.218 195 G C 1.788 176.702 174.900 0.024 0.000 1.154 195 G CA 1.137 46.244 45.100 0.013 0.000 0.767 195 G HN 0.614 nan 8.290 nan 0.000 0.552 196 A N 0.935 123.772 122.820 0.028 0.000 1.908 196 A HA 0.105 4.432 4.320 0.011 0.000 0.218 196 A C 2.741 180.439 177.584 0.191 0.000 1.181 196 A CA 2.229 54.315 52.037 0.081 0.000 0.627 196 A CB -1.191 17.867 19.000 0.096 0.000 0.818 196 A HN 0.586 nan 8.150 nan 0.000 0.445 197 G N -0.163 108.716 108.800 0.132 0.000 2.446 197 G HA2 -0.356 3.611 3.960 0.011 0.000 0.217 197 G HA3 -0.356 3.611 3.960 0.011 0.000 0.217 197 G C 1.258 176.243 174.900 0.141 0.000 1.168 197 G CA 1.531 46.720 45.100 0.148 0.000 0.771 197 G HN 0.626 nan 8.290 nan 0.000 0.551 198 D N 0.088 120.527 120.400 0.064 0.000 2.158 198 D HA -0.117 4.530 4.640 0.011 0.000 0.197 198 D C 2.504 178.823 176.300 0.032 0.000 0.995 198 D CA 0.901 54.925 54.000 0.040 0.000 0.846 198 D CB -0.112 40.698 40.800 0.016 0.000 0.941 198 D HN 0.306 nan 8.370 nan 0.000 0.456 199 R N -1.222 119.282 120.500 0.007 0.000 2.276 199 R HA 0.032 4.378 4.340 0.011 0.000 0.203 199 R C 1.216 177.418 176.300 -0.164 0.000 1.017 199 R CA 0.284 56.331 56.100 -0.090 0.000 1.010 199 R CB -0.101 30.110 30.300 -0.148 0.000 0.900 199 R HN 0.308 nan 8.270 nan 0.000 0.469 200 F N -0.211 119.727 119.950 -0.020 0.000 2.797 200 F HA 0.178 4.705 4.527 0.001 0.000 0.302 200 F C 1.574 177.364 175.800 -0.016 0.000 1.130 200 F CA 0.620 58.609 58.000 -0.019 0.000 1.387 200 F CB 0.705 39.690 39.000 -0.026 0.000 1.107 200 F HN 0.179 nan 8.300 nan 0.000 0.577 201 G N 0.769 109.641 108.800 0.120 0.000 2.141 201 G HA2 -0.275 3.692 3.960 0.011 0.000 0.242 201 G HA3 -0.275 3.692 3.960 0.011 0.000 0.242 201 G C 0.064 175.004 174.900 0.066 0.000 0.982 201 G CA -0.328 44.816 45.100 0.073 0.000 0.662 201 G HN 0.230 nan 8.290 nan 0.000 0.527 202 L N 2.247 123.518 121.223 0.080 0.000 2.260 202 L HA 0.381 4.728 4.340 0.011 0.000 0.289 202 L C -1.591 175.296 176.870 0.029 0.000 1.057 202 L CA -2.088 52.777 54.840 0.043 0.000 0.811 202 L CB 0.851 42.928 42.059 0.030 0.000 1.184 202 L HN -0.040 nan 8.230 nan 0.000 0.429 203 P HA 0.002 nan 4.420 nan 0.000 0.267 203 P C 1.090 178.398 177.300 0.014 0.000 1.205 203 P CA -0.163 62.946 63.100 0.016 0.000 0.765 203 P CB 1.516 33.224 31.700 0.014 0.000 0.828 204 V N 3.284 123.205 119.914 0.012 0.000 2.380 204 V HA -0.297 3.830 4.120 0.011 0.000 0.251 204 V C 2.724 178.834 176.094 0.026 0.000 1.063 204 V CA 2.894 65.201 62.300 0.013 0.000 1.055 204 V CB -1.467 30.363 31.823 0.011 0.000 0.657 204 V HN 0.755 nan 8.190 nan 0.000 0.455 205 S N -0.644 115.070 115.700 0.023 0.000 2.420 205 S HA -0.277 4.199 4.470 0.011 0.000 0.237 205 S C 1.841 176.460 174.600 0.031 0.000 1.023 205 S CA 2.007 60.223 58.200 0.027 0.000 0.991 205 S CB -0.190 63.021 63.200 0.019 0.000 0.792 205 S HN 0.581 nan 8.310 nan 0.000 0.488 206 K N -0.369 120.047 120.400 0.028 0.000 2.424 206 K HA 0.307 4.633 4.320 0.011 0.000 0.198 206 K C 2.041 178.661 176.600 0.033 0.000 1.190 206 K CA 0.827 57.131 56.287 0.028 0.000 0.935 206 K CB 0.073 32.584 32.500 0.019 0.000 1.087 206 K HN 0.325 nan 8.250 nan 0.000 0.524 207 T N 0.435 115.003 114.554 0.024 0.000 2.857 207 T HA -0.014 4.343 4.350 0.011 0.000 0.266 207 T C 1.834 176.550 174.700 0.027 0.000 1.048 207 T CA 1.139 63.246 62.100 0.012 0.000 1.139 207 T CB -0.156 68.706 68.868 -0.009 0.000 0.874 207 T HN 0.233 nan 8.240 nan 0.000 0.455 208 A N 1.951 124.802 122.820 0.052 0.000 1.877 208 A HA -0.122 4.204 4.320 0.011 0.000 0.216 208 A C 2.306 180.053 177.584 0.270 0.000 1.186 208 A CA 1.822 53.944 52.037 0.142 0.000 0.620 208 A CB -0.594 18.522 19.000 0.193 0.000 0.822 208 A HN 0.401 nan 8.150 nan 0.000 0.443 209 R N -1.053 119.546 120.500 0.166 0.000 2.073 209 R HA -0.114 4.233 4.340 0.011 0.000 0.234 209 R C 2.052 178.422 176.300 0.116 0.000 1.134 209 R CA 1.641 57.821 56.100 0.134 0.000 0.952 209 R CB -0.434 29.916 30.300 0.083 0.000 0.850 209 R HN 0.408 nan 8.270 nan 0.000 0.433 210 L N 0.938 122.212 121.223 0.084 0.000 2.046 210 L HA -0.136 4.211 4.340 0.011 0.000 0.208 210 L C 2.138 179.056 176.870 0.080 0.000 1.077 210 L CA 1.511 56.387 54.840 0.061 0.000 0.747 210 L CB -0.422 41.655 42.059 0.029 0.000 0.896 210 L HN 0.290 nan 8.230 nan 0.000 0.432 211 L N -1.755 119.533 121.223 0.108 0.000 2.017 211 L HA -0.231 4.115 4.340 0.011 0.000 0.208 211 L C 2.395 179.409 176.870 0.240 0.000 1.073 211 L CA 1.187 56.107 54.840 0.134 0.000 0.745 211 L CB -0.289 41.814 42.059 0.073 0.000 0.894 211 L HN 0.337 nan 8.230 nan 0.000 0.432 212 L N -0.046 121.377 121.223 0.332 0.000 1.994 212 L HA -0.261 4.085 4.340 0.011 0.000 0.208 212 L C 2.314 179.246 176.870 0.103 0.000 1.071 212 L CA 1.923 56.873 54.840 0.184 0.000 0.745 212 L CB -0.533 41.545 42.059 0.033 0.000 0.892 212 L HN 0.228 nan 8.230 nan 0.000 0.431 213 E N -1.428 118.827 120.200 0.092 0.000 2.110 213 E HA -0.183 4.173 4.350 0.011 0.000 0.193 213 E C 1.846 178.494 176.600 0.080 0.000 0.988 213 E CA 1.779 58.221 56.400 0.071 0.000 0.804 213 E CB -0.068 29.665 29.700 0.055 0.000 0.745 213 E HN 0.532 nan 8.360 nan 0.000 0.458 214 T N -0.606 113.993 114.554 0.076 0.000 3.023 214 T HA -0.078 4.279 4.350 0.011 0.000 0.266 214 T C 1.842 176.596 174.700 0.091 0.000 1.093 214 T CA 1.143 63.280 62.100 0.061 0.000 1.129 214 T CB 0.007 68.888 68.868 0.022 0.000 0.899 214 T HN 0.188 nan 8.240 nan 0.000 0.491 215 S N 0.559 116.333 115.700 0.123 0.000 2.502 215 S HA 0.208 4.685 4.470 0.011 0.000 0.215 215 S C 1.805 176.530 174.600 0.207 0.000 1.009 215 S CA -0.448 57.858 58.200 0.176 0.000 0.908 215 S CB -0.008 63.294 63.200 0.171 0.000 0.801 215 S HN 0.292 nan 8.310 nan 0.000 0.505 216 R N 0.679 121.274 120.500 0.159 0.000 2.122 216 R HA -0.165 4.182 4.340 0.011 0.000 0.236 216 R C 2.065 178.463 176.300 0.163 0.000 1.129 216 R CA 2.128 58.304 56.100 0.128 0.000 0.925 216 R CB -0.654 29.710 30.300 0.106 0.000 0.850 216 R HN 0.492 nan 8.270 nan 0.000 0.431 217 F N 0.449 120.451 119.950 0.086 0.000 2.102 217 F HA -0.204 4.329 4.527 0.010 0.000 0.298 217 F C 2.014 177.886 175.800 0.120 0.000 1.105 217 F CA 1.580 59.630 58.000 0.083 0.000 1.239 217 F CB -0.668 38.379 39.000 0.078 0.000 0.991 217 F HN 0.097 nan 8.300 nan 0.000 0.474 218 F N 0.538 120.514 119.950 0.042 0.000 2.091 218 F HA -0.252 4.283 4.527 0.014 0.000 0.299 218 F C 2.130 177.858 175.800 -0.120 0.000 1.103 218 F CA 2.157 60.127 58.000 -0.050 0.000 1.228 218 F CB -0.976 38.061 39.000 0.062 0.000 0.984 218 F HN -0.126 nan 8.300 nan 0.000 0.477 219 V N 0.433 120.324 119.914 -0.039 0.000 2.270 219 V HA -0.281 3.846 4.120 0.011 0.000 0.245 219 V C 2.762 178.731 176.094 -0.209 0.000 1.043 219 V CA 1.876 64.094 62.300 -0.137 0.000 1.014 219 V CB -1.585 30.250 31.823 0.020 0.000 0.645 219 V HN 0.495 nan 8.190 nan 0.000 0.447 220 A N -0.227 122.487 122.820 -0.177 0.000 1.908 220 A HA -0.328 3.999 4.320 0.011 0.000 0.218 220 A C 2.215 179.622 177.584 -0.295 0.000 1.181 220 A CA 2.138 54.061 52.037 -0.190 0.000 0.627 220 A CB -0.746 18.178 19.000 -0.127 0.000 0.818 220 A HN 0.657 nan 8.150 nan 0.000 0.445 221 D N -0.057 120.041 120.400 -0.503 0.000 2.117 221 D HA -0.086 4.561 4.640 0.011 0.000 0.197 221 D C 2.094 178.174 176.300 -0.366 0.000 0.987 221 D CA 1.394 55.077 54.000 -0.529 0.000 0.829 221 D CB -0.094 40.181 40.800 -0.875 0.000 0.961 221 D HN 0.337 nan 8.370 nan 0.000 0.460 222 A N 1.034 123.605 122.820 -0.414 0.000 1.898 222 A HA -0.086 4.241 4.320 0.011 0.000 0.216 222 A C 2.600 180.043 177.584 -0.236 0.000 1.181 222 A CA 0.851 52.678 52.037 -0.351 0.000 0.620 222 A CB -0.751 17.957 19.000 -0.487 0.000 0.819 222 A HN 0.335 nan 8.150 nan 0.000 0.442 223 L N -0.769 120.326 121.223 -0.214 0.000 2.083 223 L HA -0.206 4.141 4.340 0.011 0.000 0.209 223 L C 2.558 179.337 176.870 -0.151 0.000 1.083 223 L CA 1.611 56.351 54.840 -0.167 0.000 0.752 223 L CB -0.693 41.278 42.059 -0.146 0.000 0.899 223 L HN 0.465 nan 8.230 nan 0.000 0.433 224 E N -0.024 120.082 120.200 -0.156 0.000 2.077 224 E HA -0.274 4.083 4.350 0.011 0.000 0.193 224 E C 2.075 178.602 176.600 -0.121 0.000 0.989 224 E CA 1.360 57.682 56.400 -0.129 0.000 0.800 224 E CB 0.022 29.646 29.700 -0.127 0.000 0.746 224 E HN 0.332 nan 8.360 nan 0.000 0.452 225 E N 0.938 121.057 120.200 -0.135 0.000 2.072 225 E HA -0.144 4.212 4.350 0.011 0.000 0.191 225 E C 1.850 178.377 176.600 -0.120 0.000 0.985 225 E CA 1.373 57.702 56.400 -0.119 0.000 0.801 225 E CB -0.260 29.367 29.700 -0.121 0.000 0.750 225 E HN 0.223 nan 8.360 nan 0.000 0.452 226 A N 0.151 122.896 122.820 -0.125 0.000 1.908 226 A HA -0.179 4.148 4.320 0.011 0.000 0.218 226 A C 2.538 180.054 177.584 -0.114 0.000 1.181 226 A CA 1.816 53.785 52.037 -0.113 0.000 0.627 226 A CB -0.904 18.031 19.000 -0.108 0.000 0.818 226 A HN 0.215 nan 8.150 nan 0.000 0.445 227 V N -0.244 119.602 119.914 -0.112 0.000 2.295 227 V HA -0.251 3.876 4.120 0.011 0.000 0.246 227 V C 2.630 178.659 176.094 -0.107 0.000 1.049 227 V CA 2.228 64.467 62.300 -0.102 0.000 1.024 227 V CB -0.754 31.012 31.823 -0.094 0.000 0.648 227 V HN 0.624 nan 8.190 nan 0.000 0.447 228 R N -0.184 120.251 120.500 -0.108 0.000 2.096 228 R HA -0.215 4.132 4.340 0.011 0.000 0.240 228 R C 2.567 178.777 176.300 -0.149 0.000 1.139 228 R CA 2.034 58.068 56.100 -0.110 0.000 0.952 228 R CB -0.207 30.035 30.300 -0.096 0.000 0.854 228 R HN 0.455 nan 8.270 nan 0.000 0.436 229 R N 0.004 120.393 120.500 -0.185 0.000 2.081 229 R HA -0.094 4.253 4.340 0.011 0.000 0.235 229 R C 2.399 178.461 176.300 -0.396 0.000 1.131 229 R CA 1.382 57.301 56.100 -0.301 0.000 0.960 229 R CB -0.310 29.801 30.300 -0.314 0.000 0.856 229 R HN 0.262 nan 8.270 nan 0.000 0.436 230 L N 0.399 121.466 121.223 -0.260 0.000 2.201 230 L HA -0.129 4.217 4.340 0.011 0.000 0.212 230 L C 2.092 178.883 176.870 -0.131 0.000 1.105 230 L CA 1.222 55.957 54.840 -0.175 0.000 0.775 230 L CB -0.263 41.764 42.059 -0.054 0.000 0.913 230 L HN 0.228 nan 8.230 nan 0.000 0.440 231 E N -0.891 119.234 120.200 -0.124 0.000 2.072 231 E HA -0.168 4.189 4.350 0.011 0.000 0.190 231 E C 1.874 178.414 176.600 -0.100 0.000 0.982 231 E CA 1.397 57.743 56.400 -0.090 0.000 0.803 231 E CB 0.084 29.738 29.700 -0.077 0.000 0.755 231 E HN 0.175 nan 8.360 nan 0.000 0.453 232 T N -0.367 114.103 114.554 -0.141 0.000 3.107 232 T HA -0.041 4.316 4.350 0.011 0.000 0.249 232 T C 0.056 174.655 174.700 -0.168 0.000 1.096 232 T CA 0.030 62.051 62.100 -0.131 0.000 1.012 232 T CB 0.096 68.888 68.868 -0.126 0.000 0.977 232 T HN 0.037 nan 8.240 nan 0.000 0.527 233 Q N 1.626 121.276 119.800 -0.250 0.000 2.481 233 Q HA -0.170 4.177 4.340 0.011 0.000 0.272 233 Q C -0.634 175.122 176.000 -0.406 0.000 1.157 233 Q CA 0.925 56.556 55.803 -0.287 0.000 0.935 233 Q CB -1.844 26.868 28.738 -0.042 0.000 1.338 233 Q HN 0.623 nan 8.270 nan 0.000 0.494 234 D N -0.707 119.348 120.400 -0.576 0.000 2.473 234 D HA 0.344 4.990 4.640 0.011 0.000 0.226 234 D C -0.165 175.859 176.300 -0.460 0.000 1.089 234 D CA -0.498 53.283 54.000 -0.366 0.000 0.883 234 D CB -0.121 40.551 40.800 -0.214 0.000 1.029 234 D HN 0.021 nan 8.370 nan 0.000 0.517 235 F N 1.836 121.776 119.950 -0.017 0.000 2.647 235 F HA 0.300 4.833 4.527 0.011 0.000 0.300 235 F C 0.848 176.642 175.800 -0.009 0.000 1.106 235 F CA -0.588 57.400 58.000 -0.021 0.000 1.313 235 F CB 0.089 39.081 39.000 -0.015 0.000 1.007 235 F HN 0.018 nan 8.300 nan 0.000 0.536 236 K N 0.513 120.975 120.400 0.103 0.000 2.489 236 K HA 0.142 4.469 4.320 0.011 0.000 0.278 236 K C 1.292 177.930 176.600 0.063 0.000 1.000 236 K CA -0.067 56.264 56.287 0.073 0.000 1.012 236 K CB 0.378 32.899 32.500 0.034 0.000 0.903 236 K HN 0.227 nan 8.250 nan 0.000 0.485 237 G N 2.765 111.602 108.800 0.061 0.000 3.332 237 G HA2 -0.103 3.864 3.960 0.011 0.000 0.242 237 G HA3 -0.103 3.864 3.960 0.011 0.000 0.242 237 G C 0.687 175.613 174.900 0.043 0.000 1.276 237 G CA -0.017 45.114 45.100 0.053 0.000 0.988 237 G HN 0.767 nan 8.290 nan 0.000 0.517 238 D N 0.230 120.651 120.400 0.035 0.000 2.097 238 D HA -0.194 4.452 4.640 0.011 0.000 0.197 238 D C 1.904 178.225 176.300 0.036 0.000 0.984 238 D CA 1.171 55.189 54.000 0.030 0.000 0.826 238 D CB -0.080 40.732 40.800 0.021 0.000 0.973 238 D HN 0.483 nan 8.370 nan 0.000 0.460 239 Q N 0.462 120.283 119.800 0.036 0.000 2.304 239 Q HA 0.221 4.568 4.340 0.011 0.000 0.204 239 Q C 0.221 176.271 176.000 0.083 0.000 0.936 239 Q CA 0.795 56.628 55.803 0.049 0.000 0.878 239 Q CB 0.476 29.235 28.738 0.035 0.000 0.983 239 Q HN 0.252 nan 8.270 nan 0.000 0.516 240 A N 0.925 123.796 122.820 0.085 0.000 3.216 240 A HA 0.434 4.761 4.320 0.011 0.000 0.321 240 A C -1.075 176.576 177.584 0.111 0.000 1.042 240 A CA -0.618 51.515 52.037 0.161 0.000 0.838 240 A CB 0.264 19.344 19.000 0.132 0.000 1.136 240 A HN 0.200 nan 8.150 nan 0.000 0.483 241 R N 0.972 121.556 120.500 0.140 0.000 2.570 241 R HA 0.046 4.393 4.340 0.011 0.000 0.277 241 R C 1.259 177.613 176.300 0.090 0.000 1.039 241 R CA -0.472 55.682 56.100 0.090 0.000 1.065 241 R CB 0.600 30.947 30.300 0.078 0.000 0.964 241 R HN 0.605 nan 8.270 nan 0.000 0.428 242 L N 3.890 125.108 121.223 -0.009 0.000 2.042 242 L HA -0.208 4.139 4.340 0.011 0.000 0.210 242 L C 1.551 178.402 176.870 -0.032 0.000 1.076 242 L CA 2.255 57.055 54.840 -0.067 0.000 0.749 242 L CB -1.125 40.904 42.059 -0.051 0.000 0.893 242 L HN 0.763 nan 8.230 nan 0.000 0.432 243 D N -0.276 120.124 120.400 -0.001 0.000 2.117 243 D HA -0.189 4.457 4.640 0.011 0.000 0.197 243 D C 2.078 178.377 176.300 -0.002 0.000 0.987 243 D CA 2.029 56.024 54.000 -0.008 0.000 0.829 243 D CB -1.213 39.586 40.800 -0.000 0.000 0.961 243 D HN 0.326 nan 8.370 nan 0.000 0.460 244 V N -0.870 119.066 119.914 0.036 0.000 2.490 244 V HA -0.217 3.910 4.120 0.011 0.000 0.250 244 V C 2.114 178.183 176.094 -0.041 0.000 1.061 244 V CA 1.707 64.017 62.300 0.016 0.000 1.064 244 V CB -1.056 30.781 31.823 0.022 0.000 0.670 244 V HN 0.075 nan 8.190 nan 0.000 0.461 245 H N 1.351 120.327 119.070 -0.157 0.000 2.357 245 H HA 0.213 4.776 4.556 0.012 0.000 0.301 245 H C 2.486 177.440 175.328 -0.624 0.000 1.082 245 H CA 2.007 57.836 56.048 -0.366 0.000 1.342 245 H CB -0.658 28.804 29.762 -0.500 0.000 1.389 245 H HN 0.571 nan 8.280 nan 0.000 0.511 246 A N 0.864 123.491 122.820 -0.322 0.000 1.908 246 A HA -0.218 4.109 4.320 0.011 0.000 0.218 246 A C 1.856 179.415 177.584 -0.043 0.000 1.181 246 A CA 2.049 53.947 52.037 -0.233 0.000 0.627 246 A CB -0.389 18.539 19.000 -0.121 0.000 0.818 246 A HN 0.354 nan 8.150 nan 0.000 0.445 247 D N 0.113 120.507 120.400 -0.011 0.000 2.097 247 D HA -0.069 4.578 4.640 0.011 0.000 0.195 247 D C 2.282 178.660 176.300 0.129 0.000 0.989 247 D CA 1.640 55.674 54.000 0.058 0.000 0.827 247 D CB -0.611 40.212 40.800 0.038 0.000 0.966 247 D HN 0.424 nan 8.370 nan 0.000 0.456 248 A N 0.732 123.614 122.820 0.104 0.000 1.908 248 A HA -0.185 4.141 4.320 0.011 0.000 0.218 248 A C 2.033 179.882 177.584 0.441 0.000 1.181 248 A CA 1.111 53.260 52.037 0.187 0.000 0.627 248 A CB -0.891 18.177 19.000 0.113 0.000 0.818 248 A HN 0.100 nan 8.150 nan 0.000 0.445 249 F N 0.137 120.205 119.950 0.197 0.000 2.171 249 F HA -0.054 4.480 4.527 0.010 0.000 0.300 249 F C 2.838 178.831 175.800 0.323 0.000 1.090 249 F CA 0.218 58.419 58.000 0.335 0.000 1.293 249 F CB -1.284 37.824 39.000 0.181 0.000 1.013 249 F HN 0.284 nan 8.300 nan 0.000 0.486 250 A N -0.575 122.480 122.820 0.391 0.000 1.883 250 A HA -0.289 4.037 4.320 0.011 0.000 0.217 250 A C 2.108 179.850 177.584 0.264 0.000 1.186 250 A CA 2.049 54.241 52.037 0.259 0.000 0.624 250 A CB -1.477 17.615 19.000 0.154 0.000 0.822 250 A HN 0.530 nan 8.150 nan 0.000 0.444 251 H N -0.475 118.695 119.070 0.166 0.000 2.319 251 H HA -0.128 4.434 4.556 0.011 0.000 0.297 251 H C 1.857 177.261 175.328 0.125 0.000 1.097 251 H CA 2.125 58.245 56.048 0.121 0.000 1.285 251 H CB -0.191 29.628 29.762 0.094 0.000 1.368 251 H HN 0.454 nan 8.280 nan 0.000 0.495 252 I N 0.415 121.225 120.570 0.400 0.000 2.179 252 I HA -0.264 3.913 4.170 0.011 0.000 0.242 252 I C 2.820 179.051 176.117 0.191 0.000 1.088 252 I CA 1.014 62.441 61.300 0.211 0.000 1.357 252 I CB -0.436 37.559 38.000 -0.009 0.000 1.051 252 I HN 0.463 nan 8.210 nan 0.000 0.409 253 A N -0.114 122.928 122.820 0.371 0.000 1.902 253 A HA -0.271 4.055 4.320 0.011 0.000 0.217 253 A C 2.332 180.080 177.584 0.272 0.000 1.181 253 A CA 1.634 53.909 52.037 0.396 0.000 0.623 253 A CB -0.656 18.561 19.000 0.361 0.000 0.818 253 A HN 0.460 nan 8.150 nan 0.000 0.443 254 Q N 0.372 120.269 119.800 0.162 0.000 2.084 254 Q HA -0.153 4.194 4.340 0.011 0.000 0.202 254 Q C 2.272 178.338 176.000 0.110 0.000 0.978 254 Q CA 2.164 58.021 55.803 0.090 0.000 0.844 254 Q CB -0.278 28.463 28.738 0.005 0.000 0.898 254 Q HN 0.644 nan 8.270 nan 0.000 0.426 255 S N 1.180 116.940 115.700 0.099 0.000 2.356 255 S HA -0.122 4.355 4.470 0.011 0.000 0.223 255 S C 2.165 176.912 174.600 0.245 0.000 1.032 255 S CA 1.168 59.459 58.200 0.151 0.000 1.005 255 S CB -0.390 62.896 63.200 0.144 0.000 0.867 255 S HN 0.325 nan 8.310 nan 0.000 0.449 256 L N 0.961 122.326 121.223 0.238 0.000 2.017 256 L HA -0.155 4.192 4.340 0.011 0.000 0.208 256 L C 2.627 179.567 176.870 0.117 0.000 1.073 256 L CA 1.473 56.433 54.840 0.200 0.000 0.745 256 L CB -0.798 41.355 42.059 0.157 0.000 0.894 256 L HN 0.426 nan 8.230 nan 0.000 0.432 257 H N -0.592 118.529 119.070 0.086 0.000 2.457 257 H HA -0.069 4.493 4.556 0.009 0.000 0.294 257 H C 2.211 177.561 175.328 0.037 0.000 1.064 257 H CA 1.103 57.191 56.048 0.068 0.000 1.330 257 H CB 0.290 30.099 29.762 0.079 0.000 1.395 257 H HN 0.399 nan 8.280 nan 0.000 0.541 258 A N 0.758 123.660 122.820 0.137 0.000 1.897 258 A HA -0.162 4.165 4.320 0.011 0.000 0.215 258 A C 2.260 179.848 177.584 0.006 0.000 1.181 258 A CA 1.246 53.326 52.037 0.071 0.000 0.620 258 A CB -0.268 18.776 19.000 0.072 0.000 0.821 258 A HN 0.249 nan 8.150 nan 0.000 0.443 259 Q N -0.527 119.246 119.800 -0.046 0.000 2.437 259 Q HA 0.146 4.492 4.340 0.011 0.000 0.210 259 Q C 1.038 176.917 176.000 -0.202 0.000 0.972 259 Q CA 1.057 56.728 55.803 -0.221 0.000 0.903 259 Q CB -0.569 27.782 28.738 -0.645 0.000 0.967 259 Q HN 1.048 nan 8.270 nan 0.000 0.486 260 G N -0.158 108.574 108.800 -0.114 0.000 2.198 260 G HA2 -0.232 3.735 3.960 0.011 0.000 0.257 260 G HA3 -0.232 3.735 3.960 0.011 0.000 0.257 260 G C 0.005 174.845 174.900 -0.099 0.000 1.042 260 G CA 0.263 45.309 45.100 -0.089 0.000 0.791 260 G HN 0.740 nan 8.290 nan 0.000 0.502 261 V N -3.427 116.412 119.914 -0.124 0.000 2.785 261 V HA 0.800 4.926 4.120 0.011 0.000 0.300 261 V C 0.518 176.621 176.094 0.016 0.000 1.062 261 V CA -1.531 60.728 62.300 -0.068 0.000 1.029 261 V CB 1.548 33.311 31.823 -0.101 0.000 1.024 261 V HN 0.601 nan 8.190 nan 0.000 0.477 262 W N 4.907 126.140 121.300 -0.112 0.000 2.342 262 W HA 0.642 5.307 4.660 0.009 0.000 0.310 262 W C 0.485 176.981 176.519 -0.038 0.000 1.128 262 W CA -0.241 57.050 57.345 -0.090 0.000 1.322 262 W CB 0.925 30.353 29.460 -0.053 0.000 1.251 262 W HN 0.904 nan 8.180 nan 0.000 0.439 263 T N 5.140 119.504 114.554 -0.317 0.000 3.466 263 T HA 0.223 4.580 4.350 0.011 0.000 0.297 263 T C -1.623 172.870 174.700 -0.344 0.000 1.640 263 T CA -1.506 60.427 62.100 -0.278 0.000 1.631 263 T CB 0.992 69.843 68.868 -0.029 0.000 0.928 263 T HN 0.290 nan 8.240 nan 0.000 0.688 264 P HA -0.079 nan 4.420 nan 0.000 0.220 264 P C 1.529 178.697 177.300 -0.220 0.000 1.148 264 P CA 0.515 63.316 63.100 -0.499 0.000 0.803 264 P CB 0.141 31.376 31.700 -0.774 0.000 0.782 265 V N -0.692 119.109 119.914 -0.190 0.000 2.283 265 V HA -0.180 3.946 4.120 0.011 0.000 0.243 265 V C 2.464 178.554 176.094 -0.007 0.000 1.039 265 V CA 1.461 63.720 62.300 -0.067 0.000 1.016 265 V CB -1.540 30.260 31.823 -0.038 0.000 0.650 265 V HN -0.070 nan 8.190 nan 0.000 0.449 266 F N 1.627 121.522 119.950 -0.093 0.000 2.126 266 F HA -0.224 4.311 4.527 0.013 0.000 0.299 266 F C 2.196 177.994 175.800 -0.004 0.000 1.096 266 F CA 1.974 59.939 58.000 -0.058 0.000 1.255 266 F CB -0.398 38.565 39.000 -0.062 0.000 0.997 266 F HN 0.211 nan 8.300 nan 0.000 0.479 267 D N 0.302 120.730 120.400 0.047 0.000 2.133 267 D HA -0.245 4.402 4.640 0.011 0.000 0.192 267 D C 2.368 178.635 176.300 -0.055 0.000 1.001 267 D CA 1.717 55.736 54.000 0.032 0.000 0.844 267 D CB -0.770 40.088 40.800 0.095 0.000 0.944 267 D HN 0.379 nan 8.370 nan 0.000 0.447 268 A N 0.420 123.208 122.820 -0.053 0.000 1.933 268 A HA -0.126 4.201 4.320 0.011 0.000 0.218 268 A C 2.570 180.123 177.584 -0.052 0.000 1.175 268 A CA 1.218 53.237 52.037 -0.030 0.000 0.628 268 A CB -0.716 18.282 19.000 -0.005 0.000 0.814 268 A HN 0.154 nan 8.150 nan 0.000 0.444 269 V N -0.672 119.158 119.914 -0.140 0.000 2.287 269 V HA -0.356 3.770 4.120 0.011 0.000 0.248 269 V C 2.681 178.697 176.094 -0.129 0.000 1.053 269 V CA 2.150 64.355 62.300 -0.160 0.000 1.027 269 V CB -1.143 30.466 31.823 -0.356 0.000 0.646 269 V HN 0.721 nan 8.190 nan 0.000 0.447 270 C N -0.735 118.394 119.300 -0.285 0.000 2.413 270 C HA -0.238 4.229 4.460 0.011 0.000 0.276 270 C C 2.825 177.805 174.990 -0.016 0.000 1.248 270 C CA 1.626 60.589 59.018 -0.092 0.000 1.742 270 C CB -1.087 26.582 27.740 -0.117 0.000 2.017 270 C HN 0.660 nan 8.230 nan 0.000 0.481 271 Q N 0.349 120.131 119.800 -0.030 0.000 2.124 271 Q HA -0.167 4.179 4.340 0.011 0.000 0.202 271 Q C 2.201 178.189 176.000 -0.019 0.000 0.977 271 Q CA 1.765 57.560 55.803 -0.013 0.000 0.850 271 Q CB -0.021 28.716 28.738 -0.002 0.000 0.901 271 Q HN 0.562 nan 8.270 nan 0.000 0.429 272 V N -0.036 119.875 119.914 -0.005 0.000 2.261 272 V HA -0.246 3.881 4.120 0.011 0.000 0.246 272 V C 2.336 178.395 176.094 -0.058 0.000 1.047 272 V CA 1.592 63.874 62.300 -0.029 0.000 1.015 272 V CB -0.424 31.453 31.823 0.090 0.000 0.642 272 V HN 0.249 nan 8.190 nan 0.000 0.446 273 V N -0.165 119.747 119.914 -0.003 0.000 2.407 273 V HA -0.246 3.881 4.120 0.011 0.000 0.248 273 V C 2.602 178.659 176.094 -0.061 0.000 1.055 273 V CA 1.707 63.980 62.300 -0.044 0.000 1.049 273 V CB -0.722 31.062 31.823 -0.064 0.000 0.662 273 V HN 0.572 nan 8.190 nan 0.000 0.455 274 Q N -0.194 119.583 119.800 -0.038 0.000 2.061 274 Q HA -0.192 4.155 4.340 0.011 0.000 0.204 274 Q C 2.433 178.409 176.000 -0.040 0.000 0.984 274 Q CA 1.342 57.124 55.803 -0.034 0.000 0.846 274 Q CB -0.479 28.248 28.738 -0.020 0.000 0.902 274 Q HN 0.524 nan 8.270 nan 0.000 0.421 275 R N 0.398 120.868 120.500 -0.050 0.000 2.083 275 R HA -0.085 4.261 4.340 0.011 0.000 0.237 275 R C 2.218 178.491 176.300 -0.045 0.000 1.137 275 R CA 1.297 57.361 56.100 -0.060 0.000 0.951 275 R CB -0.533 29.713 30.300 -0.090 0.000 0.851 275 R HN 0.284 nan 8.270 nan 0.000 0.434 276 A N 0.917 123.712 122.820 -0.042 0.000 1.908 276 A HA -0.133 4.194 4.320 0.011 0.000 0.218 276 A C 2.376 180.009 177.584 0.082 0.000 1.181 276 A CA 1.885 53.959 52.037 0.062 0.000 0.627 276 A CB -0.576 18.408 19.000 -0.027 0.000 0.818 276 A HN 0.410 nan 8.150 nan 0.000 0.445 277 A N -0.010 122.812 122.820 0.002 0.000 1.902 277 A HA 0.313 4.640 4.320 0.011 0.000 0.217 277 A C 1.795 179.354 177.584 -0.042 0.000 1.181 277 A CA 1.475 53.502 52.037 -0.017 0.000 0.623 277 A CB -1.180 17.801 19.000 -0.031 0.000 0.818 277 A HN 1.155 nan 8.150 nan 0.000 0.443 281 Y N 1.338 121.581 120.300 -0.096 0.000 2.490 281 Y HA 0.224 4.780 4.550 0.011 0.000 0.281 281 Y C 2.539 178.389 175.900 -0.084 0.000 1.174 281 Y CA 0.357 58.392 58.100 -0.108 0.000 1.295 281 Y CB 0.074 38.445 38.460 -0.148 0.000 1.062 281 Y HN 0.209 nan 8.280 nan 0.000 0.522 282 G N 1.170 109.995 108.800 0.042 0.000 2.547 282 G HA2 -0.403 3.564 3.960 0.011 0.000 0.221 282 G HA3 -0.403 3.564 3.960 0.011 0.000 0.221 282 G C 1.127 176.040 174.900 0.023 0.000 1.140 282 G CA 1.744 46.853 45.100 0.016 0.000 0.760 282 G HN 0.598 nan 8.290 nan 0.000 0.583 283 D N -0.789 119.627 120.400 0.025 0.000 2.349 283 D HA 0.100 4.747 4.640 0.011 0.000 0.224 283 D C 1.267 177.597 176.300 0.050 0.000 1.029 283 D CA 0.090 54.108 54.000 0.031 0.000 0.879 283 D CB 0.015 40.828 40.800 0.021 0.000 0.906 283 D HN 0.403 nan 8.370 nan 0.000 0.528 284 Q N 0.353 120.193 119.800 0.066 0.000 2.212 284 Q HA 0.178 4.525 4.340 0.011 0.000 0.238 284 Q C -0.650 175.388 176.000 0.064 0.000 0.955 284 Q CA -0.855 55.002 55.803 0.089 0.000 0.906 284 Q CB 1.038 29.841 28.738 0.109 0.000 1.215 284 Q HN 0.153 nan 8.270 nan 0.000 0.478 285 D N 0.145 120.606 120.400 0.102 0.000 2.449 285 D HA -0.108 4.539 4.640 0.011 0.000 0.236 285 D C 0.839 177.135 176.300 -0.006 0.000 1.149 285 D CA -0.027 54.006 54.000 0.054 0.000 0.878 285 D CB 0.587 41.435 40.800 0.080 0.000 1.198 285 D HN 0.436 nan 8.370 nan 0.000 0.446 286 I N 3.777 124.265 120.570 -0.136 0.000 2.381 286 I HA -0.239 3.938 4.170 0.011 0.000 0.255 286 I C 1.887 177.935 176.117 -0.115 0.000 1.140 286 I CA 1.807 62.961 61.300 -0.243 0.000 1.404 286 I CB -0.493 37.170 38.000 -0.561 0.000 1.075 286 I HN 0.578 nan 8.210 nan 0.000 0.433 287 A N 0.123 122.930 122.820 -0.021 0.000 2.121 287 A HA 0.070 4.396 4.320 0.011 0.000 0.218 287 A C 2.411 180.063 177.584 0.114 0.000 1.154 287 A CA 1.158 53.230 52.037 0.058 0.000 0.679 287 A CB -1.019 18.025 19.000 0.074 0.000 0.795 287 A HN 0.511 nan 8.150 nan 0.000 0.458 288 A N -0.731 122.091 122.820 0.002 0.000 2.125 288 A HA -0.048 4.279 4.320 0.011 0.000 0.219 288 A C 2.112 179.365 177.584 -0.553 0.000 1.156 288 A CA 1.943 53.682 52.037 -0.496 0.000 0.671 288 A CB -1.091 17.569 19.000 -0.566 0.000 0.794 288 A HN 0.417 nan 8.150 nan 0.000 0.459 289 T N 0.155 114.545 114.554 -0.274 0.000 2.737 289 T HA -0.183 4.173 4.350 0.011 0.000 0.269 289 T C 1.965 176.607 174.700 -0.096 0.000 1.040 289 T CA 2.044 64.027 62.100 -0.195 0.000 1.142 289 T CB -0.642 68.209 68.868 -0.027 0.000 0.861 289 T HN 0.598 nan 8.240 nan 0.000 0.456 290 T N 1.878 116.429 114.554 -0.005 0.000 2.685 290 T HA -0.185 4.172 4.350 0.011 0.000 0.268 290 T C 1.963 176.686 174.700 0.037 0.000 1.034 290 T CA 1.566 63.729 62.100 0.106 0.000 1.149 290 T CB -0.292 68.609 68.868 0.056 0.000 0.860 290 T HN 0.487 nan 8.240 nan 0.000 0.449 291 K N 1.331 121.574 120.400 -0.262 0.000 2.211 291 K HA -0.023 4.304 4.320 0.011 0.000 0.203 291 K C 2.623 179.096 176.600 -0.211 0.000 1.050 291 K CA 1.249 57.363 56.287 -0.289 0.000 0.945 291 K CB -0.173 31.997 32.500 -0.550 0.000 0.732 291 K HN 0.428 nan 8.250 nan 0.000 0.451 292 S N 0.268 115.758 115.700 -0.349 0.000 2.469 292 S HA -0.104 4.373 4.470 0.011 0.000 0.238 292 S C 1.540 175.924 174.600 -0.359 0.000 0.998 292 S CA 0.741 58.771 58.200 -0.284 0.000 0.957 292 S CB -0.437 62.538 63.200 -0.375 0.000 0.764 292 S HN 0.231 nan 8.310 nan 0.000 0.514 293 F N 1.940 121.858 119.950 -0.054 0.000 2.743 293 F HA 0.505 5.039 4.527 0.011 0.000 0.297 293 F C 1.692 177.482 175.800 -0.016 0.000 1.131 293 F CA -0.037 57.946 58.000 -0.029 0.000 1.426 293 F CB -0.329 38.650 39.000 -0.035 0.000 1.116 293 F HN 0.295 nan 8.300 nan 0.000 0.583 294 A N 0.000 122.885 122.820 0.109 0.000 2.254 294 A HA 0.000 4.327 4.320 0.011 0.000 0.244 294 A CA 0.000 52.081 52.037 0.074 0.000 0.836 294 A CB 0.000 19.029 19.000 0.049 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486