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 1fzw_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.011 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 R N 3.202 123.720 120.500 0.030 0.000 2.599 3 R HA 0.405 4.745 4.340 -0.000 0.000 0.295 3 R C -1.021 175.307 176.300 0.047 0.000 0.963 3 R CA -0.843 55.291 56.100 0.056 0.000 0.883 3 R CB 1.537 31.905 30.300 0.114 0.000 1.171 3 R HN 0.636 nan 8.270 nan 0.000 0.450 4 K N 1.542 121.967 120.400 0.042 0.000 2.172 4 K HA 0.366 4.686 4.320 -0.000 0.000 0.276 4 K C -0.144 176.577 176.600 0.200 0.000 1.013 4 K CA -0.568 55.756 56.287 0.062 0.000 0.913 4 K CB 1.919 34.322 32.500 -0.161 0.000 1.055 4 K HN 0.728 nan 8.250 nan 0.000 0.461 5 G N 2.340 111.296 108.800 0.258 0.000 2.420 5 G HA2 0.652 4.612 3.960 -0.000 0.000 0.331 5 G HA3 0.652 4.612 3.960 -0.000 0.000 0.331 5 G C -0.731 174.231 174.900 0.103 0.000 1.168 5 G CA -0.685 44.500 45.100 0.141 0.000 0.936 5 G HN 0.477 nan 8.290 nan 0.000 0.479 6 I N 1.163 121.737 120.570 0.007 0.000 2.498 6 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 6 I C -0.589 175.466 176.117 -0.105 0.000 1.032 6 I CA -0.685 60.544 61.300 -0.119 0.000 1.073 6 I CB 2.419 40.334 38.000 -0.141 0.000 1.251 6 I HN 0.193 nan 8.210 nan 0.000 0.426 7 I N 6.443 126.921 120.570 -0.153 0.000 2.362 7 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 7 I C -0.774 175.262 176.117 -0.135 0.000 0.994 7 I CA -0.758 60.478 61.300 -0.107 0.000 1.158 7 I CB 1.766 39.703 38.000 -0.104 0.000 1.315 7 I HN 0.295 nan 8.210 nan 0.000 0.451 8 L N 7.327 128.506 121.223 -0.073 0.000 2.282 8 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 8 L C 0.447 177.295 176.870 -0.037 0.000 1.075 8 L CA 0.058 54.856 54.840 -0.069 0.000 0.839 8 L CB 0.787 42.820 42.059 -0.043 0.000 1.219 8 L HN 0.692 nan 8.230 nan 0.000 0.434 9 A N 4.158 126.927 122.820 -0.085 0.000 3.219 9 A HA 0.730 5.050 4.320 -0.000 0.000 0.314 9 A C 0.536 178.146 177.584 0.043 0.000 1.081 9 A CA 0.156 52.161 52.037 -0.053 0.000 0.995 9 A CB -0.424 18.400 19.000 -0.294 0.000 1.067 9 A HN 0.766 nan 8.150 nan 0.000 0.533 10 G N -0.391 108.441 108.800 0.053 0.000 3.194 10 G HA2 0.708 4.668 3.960 -0.000 0.000 0.160 10 G HA3 0.708 4.668 3.960 -0.000 0.000 0.160 10 G C 0.633 175.583 174.900 0.084 0.000 1.267 10 G CA -0.154 44.992 45.100 0.075 0.000 0.962 10 G HN 1.809 nan 8.290 nan 0.000 0.612 11 G N -1.533 107.304 108.800 0.062 0.000 2.819 11 G HA2 0.138 4.098 3.960 -0.000 0.000 0.682 11 G HA3 0.138 4.098 3.960 -0.000 0.000 0.682 11 G C 1.069 176.006 174.900 0.061 0.000 1.481 11 G CA 0.723 45.854 45.100 0.052 0.000 0.904 11 G HN 1.754 nan 8.290 nan 0.000 0.563 12 S N -0.340 115.385 115.700 0.042 0.000 2.348 12 S HA 0.370 4.840 4.470 -0.000 0.000 0.219 12 S C 2.470 177.113 174.600 0.072 0.000 1.033 12 S CA 1.629 59.857 58.200 0.047 0.000 0.974 12 S CB -0.202 62.998 63.200 -0.001 0.000 0.868 12 S HN 2.947 nan 8.310 nan 0.000 0.459 13 G N 0.413 109.236 108.800 0.038 0.000 2.132 13 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.228 13 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.228 13 G C 0.627 175.534 174.900 0.011 0.000 1.000 13 G CA 0.604 45.732 45.100 0.046 0.000 0.693 13 G HN 0.491 nan 8.290 nan 0.000 0.515 14 T N 0.373 114.867 114.554 -0.099 0.000 2.594 14 T HA -0.269 4.081 4.350 -0.000 0.000 0.266 14 T C 2.448 177.055 174.700 -0.155 0.000 1.070 14 T CA 2.057 64.008 62.100 -0.249 0.000 1.166 14 T CB -0.227 68.515 68.868 -0.210 0.000 0.862 14 T HN 0.638 nan 8.240 nan 0.000 0.436 15 R N 0.483 120.904 120.500 -0.133 0.000 2.153 15 R HA -0.105 4.235 4.340 -0.000 0.000 0.252 15 R C 2.196 178.296 176.300 -0.333 0.000 1.158 15 R CA 1.298 57.288 56.100 -0.183 0.000 0.975 15 R CB -0.571 29.622 30.300 -0.178 0.000 0.871 15 R HN 0.424 nan 8.270 nan 0.000 0.450 16 L N -0.283 120.810 121.223 -0.217 0.000 2.599 16 L HA 0.029 4.369 4.340 -0.000 0.000 0.230 16 L C 0.803 177.906 176.870 0.390 0.000 1.141 16 L CA -0.133 54.638 54.840 -0.117 0.000 0.877 16 L CB -0.421 41.667 42.059 0.048 0.000 1.009 16 L HN 0.255 nan 8.230 nan 0.000 0.447 17 H N 1.172 120.314 119.070 0.120 0.000 2.757 17 H HA 0.039 4.594 4.556 -0.000 0.000 0.370 17 H C -1.350 174.094 175.328 0.195 0.000 1.172 17 H CA -1.438 54.692 56.048 0.136 0.000 1.426 17 H CB 0.971 30.773 29.762 0.067 0.000 1.438 17 H HN -0.077 nan 8.280 nan 0.000 0.612 18 P HA 0.105 nan 4.420 nan 0.000 0.262 18 P C 0.841 178.089 177.300 -0.087 0.000 1.304 18 P CA 0.262 63.346 63.100 -0.027 0.000 0.859 18 P CB 0.080 31.765 31.700 -0.025 0.000 1.310 19 A N 1.114 123.941 122.820 0.012 0.000 1.927 19 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 19 A C 1.978 179.552 177.584 -0.015 0.000 1.185 19 A CA 2.678 54.712 52.037 -0.004 0.000 0.639 19 A CB -1.818 17.210 19.000 0.046 0.000 0.820 19 A HN 0.377 nan 8.150 nan 0.000 0.451 20 T N -2.713 111.834 114.554 -0.011 0.000 3.163 20 T HA 0.406 4.756 4.350 -0.000 0.000 0.252 20 T C 1.408 176.036 174.700 -0.119 0.000 1.056 20 T CA 0.210 62.295 62.100 -0.026 0.000 0.947 20 T CB -0.167 68.745 68.868 0.073 0.000 1.016 20 T HN 0.280 nan 8.240 nan 0.000 0.554 21 L N 0.589 121.666 121.223 -0.243 0.000 2.042 21 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 21 L C 3.132 179.933 176.870 -0.115 0.000 1.076 21 L CA 1.717 56.415 54.840 -0.237 0.000 0.749 21 L CB -0.656 41.258 42.059 -0.241 0.000 0.893 21 L HN 0.473 nan 8.230 nan 0.000 0.432 22 A N -0.854 121.910 122.820 -0.093 0.000 1.873 22 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 22 A C 1.229 178.777 177.584 -0.061 0.000 1.186 22 A CA 1.034 53.031 52.037 -0.067 0.000 0.616 22 A CB -0.055 18.909 19.000 -0.060 0.000 0.823 22 A HN 0.341 nan 8.150 nan 0.000 0.442 23 I N -1.258 119.279 120.570 -0.054 0.000 2.686 23 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 23 I C 0.126 176.225 176.117 -0.030 0.000 1.114 23 I CA -0.718 60.548 61.300 -0.056 0.000 1.038 23 I CB 2.111 40.075 38.000 -0.060 0.000 1.238 23 I HN 0.168 nan 8.210 nan 0.000 0.420 24 S N 4.610 120.289 115.700 -0.035 0.000 2.550 24 S HA -0.076 4.394 4.470 -0.000 0.000 0.285 24 S C 1.256 175.888 174.600 0.052 0.000 1.326 24 S CA 0.788 59.001 58.200 0.021 0.000 1.037 24 S CB 0.599 63.817 63.200 0.030 0.000 0.838 24 S HN 0.814 nan 8.310 nan 0.000 0.519 25 K N 2.145 122.603 120.400 0.097 0.000 2.155 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 25 K C 1.516 178.191 176.600 0.125 0.000 1.052 25 K CA 1.348 57.694 56.287 0.098 0.000 0.948 25 K CB -0.230 32.324 32.500 0.090 0.000 0.728 25 K HN 0.551 nan 8.250 nan 0.000 0.448 26 Q N 0.651 120.571 119.800 0.201 0.000 2.482 26 Q HA 0.137 4.477 4.340 -0.000 0.000 0.209 26 Q C 1.379 177.550 176.000 0.285 0.000 0.961 26 Q CA 0.647 56.624 55.803 0.289 0.000 0.945 26 Q CB 0.146 29.130 28.738 0.410 0.000 1.012 26 Q HN 0.369 nan 8.270 nan 0.000 0.515 27 L N -1.005 120.289 121.223 0.119 0.000 2.463 27 L HA 0.171 4.510 4.340 -0.000 0.000 0.219 27 L C 0.298 177.178 176.870 0.016 0.000 1.088 27 L CA -0.157 54.691 54.840 0.012 0.000 0.849 27 L CB 0.093 42.064 42.059 -0.146 0.000 1.012 27 L HN 0.134 nan 8.230 nan 0.000 0.468 28 L N 1.976 123.221 121.223 0.036 0.000 2.483 28 L HA 0.097 4.437 4.340 -0.000 0.000 0.276 28 L C -1.998 174.894 176.870 0.038 0.000 1.213 28 L CA -1.624 53.232 54.840 0.027 0.000 0.843 28 L CB -0.137 41.946 42.059 0.041 0.000 1.107 28 L HN -0.165 nan 8.230 nan 0.000 0.487 29 P HA 0.096 nan 4.420 nan 0.000 0.275 29 P C -0.818 176.522 177.300 0.067 0.000 1.227 29 P CA -0.215 62.907 63.100 0.037 0.000 0.781 29 P CB 1.027 32.728 31.700 0.003 0.000 0.906 30 V N 5.637 125.623 119.914 0.120 0.000 2.293 30 V HA 0.136 4.256 4.120 -0.000 0.000 0.275 30 V C 0.670 176.904 176.094 0.234 0.000 1.021 30 V CA -0.016 62.333 62.300 0.082 0.000 0.815 30 V CB -0.636 31.080 31.823 -0.177 0.000 1.025 30 V HN 0.697 nan 8.190 nan 0.000 0.448 31 Y N 4.608 124.939 120.300 0.052 0.000 2.765 31 Y HA -0.429 4.121 4.550 -0.000 0.000 0.475 31 Y C 1.320 177.257 175.900 0.063 0.000 1.123 31 Y CA 2.580 60.714 58.100 0.057 0.000 2.832 31 Y CB -0.931 37.567 38.460 0.064 0.000 1.104 31 Y HN 0.750 nan 8.280 nan 0.000 0.602 32 D N 1.017 121.350 120.400 -0.111 0.000 2.527 32 D HA 0.222 4.862 4.640 -0.000 0.000 0.224 32 D C -0.075 176.192 176.300 -0.054 0.000 1.217 32 D CA 0.537 54.380 54.000 -0.260 0.000 0.819 32 D CB 0.187 40.750 40.800 -0.395 0.000 1.061 32 D HN 0.729 nan 8.370 nan 0.000 0.515 33 K N -0.850 119.562 120.400 0.020 0.000 2.575 33 K HA 0.538 4.858 4.320 -0.000 0.000 0.279 33 K C -3.469 173.061 176.600 -0.116 0.000 0.969 33 K CA -1.787 54.418 56.287 -0.136 0.000 0.868 33 K CB 1.695 34.145 32.500 -0.082 0.000 1.457 33 K HN -0.359 nan 8.250 nan 0.000 0.426 34 P HA -0.007 nan 4.420 nan 0.000 0.268 34 P C 0.565 177.960 177.300 0.158 0.000 1.205 34 P CA -0.352 62.668 63.100 -0.134 0.000 0.771 34 P CB 0.454 32.017 31.700 -0.228 0.000 0.858 35 M N 4.765 124.503 119.600 0.231 0.000 2.108 35 M HA -0.199 4.280 4.480 -0.000 0.000 0.257 35 M C 1.641 178.210 176.300 0.448 0.000 1.071 35 M CA 1.872 57.365 55.300 0.322 0.000 1.093 35 M CB -1.256 31.453 32.600 0.181 0.000 1.345 35 M HN 0.379 nan 8.290 nan 0.000 0.403 36 I N -0.667 120.140 120.570 0.395 0.000 2.423 36 I HA -0.330 3.839 4.170 -0.000 0.000 0.254 36 I C 1.492 177.901 176.117 0.486 0.000 1.151 36 I CA 1.203 62.753 61.300 0.415 0.000 1.421 36 I CB -0.270 37.999 38.000 0.449 0.000 1.079 36 I HN 0.310 nan 8.210 nan 0.000 0.431 37 Y N 0.265 120.719 120.300 0.256 0.000 2.228 37 Y HA -0.306 4.243 4.550 -0.000 0.000 0.285 37 Y C 2.198 178.127 175.900 0.049 0.000 1.178 37 Y CA 1.448 59.616 58.100 0.113 0.000 1.202 37 Y CB -1.330 37.111 38.460 -0.032 0.000 0.974 37 Y HN 0.297 nan 8.280 nan 0.000 0.527 38 Y N -0.344 120.153 120.300 0.329 0.000 2.130 38 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 38 Y C -0.005 176.054 175.900 0.265 0.000 1.124 38 Y CA 1.276 59.538 58.100 0.270 0.000 1.118 38 Y CB -2.074 36.518 38.460 0.219 0.000 0.994 38 Y HN 0.058 nan 8.280 nan 0.000 0.497 39 P HA -0.140 nan 4.420 nan 0.000 0.219 39 P C 1.804 179.232 177.300 0.213 0.000 1.150 39 P CA 1.149 64.425 63.100 0.293 0.000 0.814 39 P CB 0.018 31.860 31.700 0.237 0.000 0.787 40 L N 0.430 121.777 121.223 0.207 0.000 1.989 40 L HA -0.132 4.207 4.340 -0.000 0.000 0.211 40 L C 2.441 179.400 176.870 0.147 0.000 1.071 40 L CA 2.092 57.029 54.840 0.162 0.000 0.749 40 L CB -1.460 40.709 42.059 0.183 0.000 0.890 40 L HN -0.141 nan 8.230 nan 0.000 0.431 41 S N -1.145 114.642 115.700 0.145 0.000 2.383 41 S HA -0.214 4.255 4.470 -0.000 0.000 0.229 41 S C 1.812 176.506 174.600 0.157 0.000 1.030 41 S CA 1.769 60.043 58.200 0.124 0.000 1.002 41 S CB -0.568 62.700 63.200 0.115 0.000 0.829 41 S HN 0.622 nan 8.310 nan 0.000 0.467 42 T N 2.616 117.298 114.554 0.214 0.000 2.746 42 T HA 0.045 4.394 4.350 -0.000 0.000 0.267 42 T C 1.740 176.464 174.700 0.040 0.000 1.039 42 T CA 0.931 63.140 62.100 0.182 0.000 1.142 42 T CB -0.350 68.678 68.868 0.266 0.000 0.866 42 T HN 0.254 nan 8.240 nan 0.000 0.444 43 L N 0.229 121.495 121.223 0.072 0.000 2.027 43 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 43 L C 2.697 179.636 176.870 0.114 0.000 1.074 43 L CA 1.308 56.183 54.840 0.059 0.000 0.745 43 L CB -0.575 41.520 42.059 0.059 0.000 0.898 43 L HN 0.312 nan 8.230 nan 0.000 0.433 44 M N -0.316 119.384 119.600 0.166 0.000 2.089 44 M HA -0.290 4.190 4.480 -0.000 0.000 0.257 44 M C 2.290 178.638 176.300 0.080 0.000 1.071 44 M CA 1.913 57.375 55.300 0.269 0.000 1.096 44 M CB -0.608 32.147 32.600 0.258 0.000 1.330 44 M HN 0.214 nan 8.290 nan 0.000 0.403 45 L N -0.253 120.949 121.223 -0.035 0.000 2.127 45 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 45 L C 2.559 179.286 176.870 -0.239 0.000 1.089 45 L CA 0.878 55.609 54.840 -0.183 0.000 0.757 45 L CB -0.797 41.175 42.059 -0.144 0.000 0.899 45 L HN 0.324 nan 8.230 nan 0.000 0.434 46 A N -0.193 122.560 122.820 -0.113 0.000 2.239 46 A HA 0.211 4.530 4.320 -0.000 0.000 0.209 46 A C 1.716 179.320 177.584 0.033 0.000 1.171 46 A CA 0.750 52.763 52.037 -0.041 0.000 0.768 46 A CB -0.725 18.343 19.000 0.114 0.000 0.790 46 A HN 0.543 nan 8.150 nan 0.000 0.478 47 G N -0.931 107.916 108.800 0.079 0.000 2.160 47 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.244 47 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.244 47 G C -0.028 175.059 174.900 0.313 0.000 1.022 47 G CA 0.340 45.589 45.100 0.248 0.000 0.741 47 G HN 0.510 nan 8.290 nan 0.000 0.508 48 I N -0.282 120.451 120.570 0.271 0.000 2.321 48 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 48 I C 1.390 177.522 176.117 0.025 0.000 0.998 48 I CA -0.800 60.575 61.300 0.126 0.000 1.227 48 I CB 1.346 39.411 38.000 0.109 0.000 1.368 48 I HN 0.087 nan 8.210 nan 0.000 0.466 49 R N 3.427 123.808 120.500 -0.198 0.000 2.335 49 R HA 0.141 4.481 4.340 -0.000 0.000 0.210 49 R C 0.242 176.446 176.300 -0.161 0.000 0.892 49 R CA 0.010 55.886 56.100 -0.372 0.000 1.048 49 R CB 0.551 30.387 30.300 -0.773 0.000 1.067 49 R HN 0.539 nan 8.270 nan 0.000 0.524 50 E N 1.826 121.995 120.200 -0.051 0.000 2.102 50 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 50 E C -1.122 175.615 176.600 0.228 0.000 0.894 50 E CA -0.321 56.110 56.400 0.051 0.000 0.746 50 E CB 0.732 30.433 29.700 0.001 0.000 1.129 50 E HN 0.053 nan 8.360 nan 0.000 0.416 51 I N 4.417 125.076 120.570 0.148 0.000 2.582 51 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 51 I C -1.064 174.857 176.117 -0.327 0.000 1.066 51 I CA -1.210 60.094 61.300 0.007 0.000 1.053 51 I CB 1.968 39.939 38.000 -0.048 0.000 1.241 51 I HN 0.492 nan 8.210 nan 0.000 0.421 52 L N 7.409 128.199 121.223 -0.721 0.000 2.265 52 L HA 0.533 4.872 4.340 -0.000 0.000 0.289 52 L C -0.586 175.947 176.870 -0.561 0.000 1.033 52 L CA -0.054 54.225 54.840 -0.933 0.000 0.814 52 L CB 0.690 41.818 42.059 -1.551 0.000 1.203 52 L HN 0.361 nan 8.230 nan 0.000 0.423 53 I N 6.866 127.108 120.570 -0.546 0.000 2.301 53 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 53 I C -0.231 175.728 176.117 -0.263 0.000 1.046 53 I CA -0.208 60.849 61.300 -0.405 0.000 1.282 53 I CB 0.532 38.259 38.000 -0.456 0.000 1.409 53 I HN 0.524 nan 8.210 nan 0.000 0.484 54 I N 6.548 126.983 120.570 -0.225 0.000 2.336 54 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 54 I C 0.456 176.516 176.117 -0.095 0.000 0.991 54 I CA 0.166 61.386 61.300 -0.134 0.000 1.227 54 I CB 1.493 39.410 38.000 -0.138 0.000 1.366 54 I HN 0.686 nan 8.210 nan 0.000 0.466 55 S N 2.578 118.276 115.700 -0.004 0.000 2.776 55 S HA 0.575 5.044 4.470 -0.000 0.000 0.292 55 S C -0.213 174.443 174.600 0.094 0.000 1.187 55 S CA -0.778 57.466 58.200 0.075 0.000 0.834 55 S CB 1.477 64.810 63.200 0.222 0.000 1.199 55 S HN 0.625 nan 8.310 nan 0.000 0.514 56 T N -1.260 113.367 114.554 0.121 0.000 2.802 56 T HA 0.408 4.758 4.350 -0.000 0.000 0.305 56 T C -1.991 172.756 174.700 0.079 0.000 1.053 56 T CA -0.962 61.188 62.100 0.085 0.000 1.058 56 T CB -0.135 68.782 68.868 0.082 0.000 0.988 56 T HN 0.357 nan 8.240 nan 0.000 0.539 57 P HA -0.155 nan 4.420 nan 0.000 0.217 57 P C 2.015 179.337 177.300 0.036 0.000 1.150 57 P CA 1.021 64.146 63.100 0.041 0.000 0.832 57 P CB -0.047 31.669 31.700 0.027 0.000 0.787 58 Q N -0.102 119.718 119.800 0.033 0.000 2.119 58 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 58 Q C 1.044 177.051 176.000 0.010 0.000 0.972 58 Q CA 1.748 57.560 55.803 0.016 0.000 0.847 58 Q CB -1.343 27.401 28.738 0.010 0.000 0.903 58 Q HN 0.286 nan 8.270 nan 0.000 0.433 59 D N 0.824 121.253 120.400 0.049 0.000 2.323 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.209 59 D C 1.540 177.916 176.300 0.126 0.000 0.973 59 D CA 1.051 55.075 54.000 0.040 0.000 0.874 59 D CB 0.015 40.891 40.800 0.127 0.000 0.930 59 D HN 0.280 nan 8.370 nan 0.000 0.521 60 T N 1.863 116.512 114.554 0.159 0.000 2.635 60 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 60 T C -0.852 173.863 174.700 0.025 0.000 1.040 60 T CA 1.334 63.533 62.100 0.166 0.000 1.156 60 T CB -1.071 67.860 68.868 0.104 0.000 0.863 60 T HN 0.187 nan 8.240 nan 0.000 0.430 61 P HA -0.004 nan 4.420 nan 0.000 0.220 61 P C 1.320 178.550 177.300 -0.116 0.000 1.148 61 P CA 1.089 64.129 63.100 -0.100 0.000 0.803 61 P CB -0.059 31.597 31.700 -0.074 0.000 0.782 62 R N -1.872 118.552 120.500 -0.127 0.000 2.093 62 R HA 0.062 4.402 4.340 -0.000 0.000 0.224 62 R C 2.162 178.343 176.300 -0.199 0.000 1.101 62 R CA 0.931 56.914 56.100 -0.196 0.000 0.979 62 R CB -0.705 29.425 30.300 -0.284 0.000 0.877 62 R HN 0.220 nan 8.270 nan 0.000 0.441 63 F N 1.504 121.446 119.950 -0.014 0.000 2.186 63 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 63 F C 2.496 178.275 175.800 -0.035 0.000 1.090 63 F CA 1.123 59.161 58.000 0.062 0.000 1.307 63 F CB -0.044 39.071 39.000 0.193 0.000 1.019 63 F HN 0.006 nan 8.300 nan 0.000 0.489 64 Q N -0.001 119.696 119.800 -0.171 0.000 2.084 64 Q HA -0.293 4.046 4.340 -0.000 0.000 0.202 64 Q C 2.184 178.080 176.000 -0.173 0.000 0.978 64 Q CA 1.766 57.282 55.803 -0.478 0.000 0.844 64 Q CB -0.433 27.923 28.738 -0.636 0.000 0.898 64 Q HN 0.528 nan 8.270 nan 0.000 0.426 65 Q N 0.661 120.390 119.800 -0.118 0.000 2.119 65 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 65 Q C 2.074 178.053 176.000 -0.035 0.000 0.972 65 Q CA 0.994 56.752 55.803 -0.076 0.000 0.847 65 Q CB -0.006 28.686 28.738 -0.077 0.000 0.903 65 Q HN 0.343 nan 8.270 nan 0.000 0.433 66 L N 0.058 121.284 121.223 0.005 0.000 2.023 66 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 66 L C 1.831 178.736 176.870 0.057 0.000 1.073 66 L CA 1.694 56.572 54.840 0.063 0.000 0.745 66 L CB -0.132 42.005 42.059 0.130 0.000 0.900 66 L HN 0.308 nan 8.230 nan 0.000 0.435 67 L N -1.230 120.041 121.223 0.081 0.000 2.515 67 L HA 0.406 4.745 4.340 -0.000 0.000 0.223 67 L C 1.466 178.267 176.870 -0.115 0.000 1.079 67 L CA 0.204 55.016 54.840 -0.047 0.000 0.857 67 L CB -0.777 41.358 42.059 0.127 0.000 1.050 67 L HN 0.480 nan 8.230 nan 0.000 0.476 68 G N 2.079 110.875 108.800 -0.007 0.000 2.575 68 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.267 68 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.267 68 G C 0.262 175.215 174.900 0.089 0.000 1.264 68 G CA 0.444 45.533 45.100 -0.017 0.000 0.935 68 G HN 0.501 nan 8.290 nan 0.000 0.568 69 D N 0.388 120.804 120.400 0.027 0.000 2.349 69 D HA 0.367 5.006 4.640 -0.000 0.000 0.224 69 D C 1.907 178.198 176.300 -0.015 0.000 1.029 69 D CA 1.365 55.398 54.000 0.054 0.000 0.879 69 D CB -0.369 40.453 40.800 0.038 0.000 0.906 69 D HN 2.221 nan 8.370 nan 0.000 0.528 70 G N 0.229 108.969 108.800 -0.100 0.000 2.205 70 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.261 70 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.261 70 G C 1.303 176.158 174.900 -0.075 0.000 0.980 70 G CA 0.983 46.005 45.100 -0.131 0.000 0.632 70 G HN 0.684 nan 8.290 nan 0.000 0.533 71 S N 0.476 116.143 115.700 -0.055 0.000 2.419 71 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 71 S C 1.899 176.517 174.600 0.029 0.000 1.016 71 S CA 1.476 59.672 58.200 -0.006 0.000 0.974 71 S CB -0.263 62.934 63.200 -0.005 0.000 0.786 71 S HN 0.477 nan 8.310 nan 0.000 0.492 72 N N 0.517 119.201 118.700 -0.025 0.000 2.381 72 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 72 N C 0.208 175.916 175.510 0.330 0.000 1.025 72 N CA 0.948 54.038 53.050 0.067 0.000 0.888 72 N CB -0.301 38.170 38.487 -0.026 0.000 0.965 72 N HN 0.631 nan 8.380 nan 0.000 0.438 73 W N 0.119 121.461 121.300 0.069 0.000 3.239 73 W HA 0.442 5.102 4.660 -0.000 0.000 0.368 73 W C 1.136 177.738 176.519 0.138 0.000 1.154 73 W CA -0.445 56.961 57.345 0.103 0.000 1.860 73 W CB -0.858 28.650 29.460 0.081 0.000 1.094 73 W HN 0.045 nan 8.180 nan 0.000 0.643 74 G N 0.956 109.916 108.800 0.266 0.000 2.153 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 74 G C 0.018 174.906 174.900 -0.020 0.000 0.994 74 G CA 0.311 45.497 45.100 0.144 0.000 0.698 74 G HN 0.216 nan 8.290 nan 0.000 0.521 75 L N -0.641 120.599 121.223 0.029 0.000 2.331 75 L HA 0.739 5.079 4.340 -0.000 0.000 0.268 75 L C -0.289 176.551 176.870 -0.051 0.000 1.015 75 L CA -1.065 53.744 54.840 -0.051 0.000 0.807 75 L CB 1.575 43.667 42.059 0.056 0.000 1.293 75 L HN 0.114 nan 8.230 nan 0.000 0.451 76 D N 1.590 121.954 120.400 -0.059 0.000 2.440 76 D HA 0.437 5.077 4.640 -0.000 0.000 0.252 76 D C -1.195 175.094 176.300 -0.018 0.000 1.180 76 D CA -0.218 53.765 54.000 -0.028 0.000 0.894 76 D CB 0.694 41.477 40.800 -0.029 0.000 1.111 76 D HN 0.267 nan 8.370 nan 0.000 0.544 77 L N 2.500 123.696 121.223 -0.046 0.000 2.325 77 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 77 L C 0.437 177.201 176.870 -0.178 0.000 1.023 77 L CA -0.738 54.008 54.840 -0.158 0.000 0.811 77 L CB 1.762 43.708 42.059 -0.189 0.000 1.249 77 L HN 0.306 nan 8.230 nan 0.000 0.431 78 Q N 1.225 120.793 119.800 -0.386 0.000 2.544 78 Q HA 0.603 4.943 4.340 -0.000 0.000 0.291 78 Q C -1.895 173.707 176.000 -0.664 0.000 1.068 78 Q CA -0.845 54.782 55.803 -0.293 0.000 0.785 78 Q CB 3.103 31.773 28.738 -0.113 0.000 1.481 78 Q HN 0.349 nan 8.270 nan 0.000 0.430 79 Y N -0.701 119.537 120.300 -0.102 0.000 2.524 79 Y HA 0.816 5.366 4.550 -0.000 0.000 0.347 79 Y C -0.537 175.312 175.900 -0.084 0.000 1.005 79 Y CA -0.813 57.229 58.100 -0.095 0.000 1.025 79 Y CB 2.427 40.866 38.460 -0.036 0.000 1.275 79 Y HN 0.712 nan 8.280 nan 0.000 0.460 80 A N 0.992 123.840 122.820 0.046 0.000 2.609 80 A HA 0.852 5.172 4.320 -0.000 0.000 0.291 80 A C -1.990 175.607 177.584 0.022 0.000 1.096 80 A CA -0.760 51.287 52.037 0.017 0.000 0.684 80 A CB 1.248 20.225 19.000 -0.038 0.000 1.282 80 A HN 0.456 nan 8.150 nan 0.000 0.412 81 V N 0.808 120.734 119.914 0.020 0.000 2.630 81 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 81 V C 0.041 176.139 176.094 0.006 0.000 1.046 81 V CA -0.408 61.907 62.300 0.025 0.000 0.934 81 V CB 1.694 33.535 31.823 0.031 0.000 1.003 81 V HN 0.887 nan 8.190 nan 0.000 0.451 82 Q N 4.950 124.755 119.800 0.008 0.000 2.398 82 Q HA 0.305 4.645 4.340 -0.000 0.000 0.251 82 Q C -1.875 174.133 176.000 0.013 0.000 0.999 82 Q CA -1.731 54.072 55.803 0.001 0.000 0.874 82 Q CB 1.880 30.617 28.738 -0.002 0.000 1.215 82 Q HN 0.457 nan 8.270 nan 0.000 0.470 83 P HA -0.153 nan 4.420 nan 0.000 0.214 83 P C -0.143 177.166 177.300 0.015 0.000 1.169 83 P CA 1.016 64.124 63.100 0.013 0.000 0.908 83 P CB 0.290 31.995 31.700 0.010 0.000 0.791 84 S N -2.534 113.173 115.700 0.012 0.000 2.595 84 S HA 0.499 4.969 4.470 -0.000 0.000 0.281 84 S C -2.828 171.778 174.600 0.011 0.000 1.117 84 S CA -2.022 56.186 58.200 0.013 0.000 0.873 84 S CB 1.160 64.366 63.200 0.010 0.000 1.108 84 S HN -0.196 nan 8.310 nan 0.000 0.477 85 P HA 0.321 nan 4.420 nan 0.000 0.244 85 P C -0.919 176.387 177.300 0.009 0.000 1.769 85 P CA -0.130 62.978 63.100 0.013 0.000 1.102 85 P CB -0.285 31.425 31.700 0.017 0.000 1.937 86 D N 1.650 122.053 120.400 0.006 0.000 2.525 86 D HA 0.334 4.974 4.640 -0.000 0.000 0.229 86 D C 0.986 177.291 176.300 0.007 0.000 1.202 86 D CA 0.279 54.282 54.000 0.006 0.000 0.828 86 D CB 0.444 41.246 40.800 0.005 0.000 1.008 86 D HN 0.421 nan 8.370 nan 0.000 0.493 87 G N 0.368 109.172 108.800 0.008 0.000 2.764 87 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.678 87 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.678 87 G C 0.579 175.478 174.900 -0.001 0.000 1.341 87 G CA -0.913 44.194 45.100 0.010 0.000 0.836 87 G HN 0.119 nan 8.290 nan 0.000 0.632 88 L N 1.072 122.297 121.223 0.004 0.000 2.079 88 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 88 L C 3.138 179.975 176.870 -0.055 0.000 1.081 88 L CA 2.173 57.000 54.840 -0.021 0.000 0.752 88 L CB -0.620 41.439 42.059 0.000 0.000 0.896 88 L HN 0.865 nan 8.230 nan 0.000 0.433 89 A N -0.366 122.457 122.820 0.006 0.000 2.121 89 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 89 A C 2.193 179.816 177.584 0.066 0.000 1.154 89 A CA 0.843 52.938 52.037 0.096 0.000 0.679 89 A CB -0.351 18.706 19.000 0.096 0.000 0.795 89 A HN 0.526 nan 8.150 nan 0.000 0.458 90 Q N -0.407 119.389 119.800 -0.007 0.000 2.291 90 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 90 Q C 2.212 178.161 176.000 -0.086 0.000 0.976 90 Q CA 1.022 56.812 55.803 -0.021 0.000 0.875 90 Q CB -0.424 28.300 28.738 -0.024 0.000 0.927 90 Q HN 0.707 nan 8.270 nan 0.000 0.450 91 A N 0.464 123.153 122.820 -0.219 0.000 2.019 91 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 91 A C 1.615 178.948 177.584 -0.418 0.000 1.164 91 A CA 1.006 52.824 52.037 -0.366 0.000 0.644 91 A CB -0.605 18.073 19.000 -0.537 0.000 0.805 91 A HN 0.335 nan 8.150 nan 0.000 0.449 92 F N -0.438 119.493 119.950 -0.032 0.000 2.456 92 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 92 F C 1.923 177.716 175.800 -0.012 0.000 1.104 92 F CA 0.622 58.605 58.000 -0.029 0.000 1.435 92 F CB -0.134 38.818 39.000 -0.081 0.000 1.078 92 F HN 0.111 nan 8.300 nan 0.000 0.546 93 L N -0.505 120.782 121.223 0.107 0.000 2.084 93 L HA -0.089 4.251 4.340 -0.000 0.000 0.202 93 L C 2.232 179.124 176.870 0.037 0.000 1.074 93 L CA 0.963 55.842 54.840 0.065 0.000 0.757 93 L CB -0.674 41.412 42.059 0.044 0.000 0.918 93 L HN 0.035 nan 8.230 nan 0.000 0.444 94 I N 0.517 121.087 120.570 0.001 0.000 2.208 94 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 94 I C 2.111 178.231 176.117 0.004 0.000 1.097 94 I CA 1.648 62.942 61.300 -0.010 0.000 1.363 94 I CB -0.620 37.354 38.000 -0.044 0.000 1.051 94 I HN 0.300 nan 8.210 nan 0.000 0.413 95 G N -0.309 108.493 108.800 0.004 0.000 3.314 95 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.238 95 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.238 95 G C 1.201 176.202 174.900 0.170 0.000 1.184 95 G CA -0.064 45.081 45.100 0.075 0.000 0.806 95 G HN 0.408 nan 8.290 nan 0.000 0.536 96 E N 1.340 121.613 120.200 0.123 0.000 2.049 96 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 96 E C 2.653 179.316 176.600 0.105 0.000 1.007 96 E CA 1.981 58.449 56.400 0.113 0.000 0.809 96 E CB -0.111 29.634 29.700 0.075 0.000 0.749 96 E HN 0.460 nan 8.360 nan 0.000 0.450 97 S N -0.389 115.371 115.700 0.101 0.000 2.383 97 S HA -0.168 4.301 4.470 -0.000 0.000 0.227 97 S C 1.959 176.617 174.600 0.097 0.000 1.026 97 S CA 0.859 59.108 58.200 0.081 0.000 0.981 97 S CB -0.652 62.589 63.200 0.068 0.000 0.818 97 S HN 0.480 nan 8.310 nan 0.000 0.472 98 F N 2.513 122.468 119.950 0.008 0.000 2.102 98 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 98 F C 1.924 177.731 175.800 0.012 0.000 1.105 98 F CA 1.285 59.285 58.000 0.000 0.000 1.239 98 F CB -0.375 38.617 39.000 -0.014 0.000 0.991 98 F HN 0.152 nan 8.300 nan 0.000 0.474 99 I N 0.330 120.908 120.570 0.013 0.000 2.286 99 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 99 I C 2.181 178.238 176.117 -0.099 0.000 1.115 99 I CA 0.912 62.178 61.300 -0.057 0.000 1.392 99 I CB -1.462 36.618 38.000 0.134 0.000 1.065 99 I HN 0.482 nan 8.210 nan 0.000 0.418 100 G N 1.733 110.505 108.800 -0.047 0.000 2.672 100 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.324 100 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.324 100 G C 0.406 175.293 174.900 -0.023 0.000 1.286 100 G CA 0.638 45.714 45.100 -0.040 0.000 1.004 100 G HN 0.432 nan 8.290 nan 0.000 0.548 101 N N 2.707 121.388 118.700 -0.032 0.000 2.546 101 N HA 0.248 4.988 4.740 -0.000 0.000 0.286 101 N C -0.658 174.843 175.510 -0.014 0.000 1.259 101 N CA 0.192 53.233 53.050 -0.015 0.000 0.939 101 N CB 0.325 38.803 38.487 -0.014 0.000 1.243 101 N HN 0.483 nan 8.380 nan 0.000 0.511 102 D N 0.234 120.622 120.400 -0.019 0.000 2.374 102 D HA 0.348 4.987 4.640 -0.000 0.000 0.239 102 D C 0.632 176.951 176.300 0.031 0.000 0.991 102 D CA -0.548 53.445 54.000 -0.012 0.000 0.960 102 D CB 2.361 43.128 40.800 -0.055 0.000 1.284 102 D HN -0.063 nan 8.370 nan 0.000 0.512 103 L N 0.968 122.220 121.223 0.048 0.000 2.506 103 L HA 0.093 4.432 4.340 -0.000 0.000 0.281 103 L C 0.933 177.873 176.870 0.116 0.000 1.228 103 L CA 0.465 55.360 54.840 0.093 0.000 0.850 103 L CB 0.058 42.169 42.059 0.087 0.000 1.110 103 L HN 0.409 nan 8.230 nan 0.000 0.496 104 S N 0.900 116.709 115.700 0.182 0.000 2.651 104 S HA 0.942 5.412 4.470 -0.000 0.000 0.279 104 S C -0.888 173.838 174.600 0.210 0.000 1.148 104 S CA -0.509 57.821 58.200 0.218 0.000 0.837 104 S CB 2.297 65.684 63.200 0.313 0.000 1.138 104 S HN 0.864 nan 8.310 nan 0.000 0.478 105 A N 0.203 123.105 122.820 0.137 0.000 2.539 105 A HA 0.851 5.171 4.320 -0.000 0.000 0.296 105 A C -1.743 175.856 177.584 0.024 0.000 1.073 105 A CA -0.706 51.281 52.037 -0.082 0.000 0.700 105 A CB 1.639 20.352 19.000 -0.478 0.000 1.296 105 A HN 1.390 nan 8.150 nan 0.000 0.405 106 L N 1.557 122.806 121.223 0.045 0.000 2.410 106 L HA 0.841 5.181 4.340 -0.000 0.000 0.270 106 L C -1.313 175.632 176.870 0.125 0.000 0.983 106 L CA -0.595 54.320 54.840 0.125 0.000 0.822 106 L CB 1.876 44.087 42.059 0.252 0.000 1.285 106 L HN 0.883 nan 8.230 nan 0.000 0.409 107 V N 5.800 125.761 119.914 0.078 0.000 2.735 107 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 107 V C -0.663 175.516 176.094 0.143 0.000 1.061 107 V CA -0.712 61.653 62.300 0.108 0.000 0.913 107 V CB 2.195 34.055 31.823 0.062 0.000 1.005 107 V HN 0.755 nan 8.190 nan 0.000 0.428 108 L N 5.079 126.423 121.223 0.201 0.000 2.395 108 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 108 L C 1.751 178.717 176.870 0.160 0.000 1.133 108 L CA 0.392 55.343 54.840 0.185 0.000 0.812 108 L CB 1.216 43.419 42.059 0.241 0.000 1.125 108 L HN 0.842 nan 8.230 nan 0.000 0.452 109 G N 0.613 109.483 108.800 0.117 0.000 2.534 109 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 109 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 109 G C 0.694 175.684 174.900 0.149 0.000 1.128 109 G CA 0.492 45.662 45.100 0.117 0.000 0.784 109 G HN 0.845 nan 8.290 nan 0.000 0.542 110 D N -0.745 119.735 120.400 0.134 0.000 2.424 110 D HA 0.039 4.678 4.640 -0.000 0.000 0.220 110 D C 0.126 176.464 176.300 0.064 0.000 1.150 110 D CA -0.521 53.536 54.000 0.095 0.000 0.831 110 D CB -0.650 40.192 40.800 0.070 0.000 0.981 110 D HN 0.168 nan 8.370 nan 0.000 0.500 111 N N 0.788 119.560 118.700 0.120 0.000 2.438 111 N HA 0.362 5.102 4.740 -0.000 0.000 0.282 111 N C -0.964 174.547 175.510 0.002 0.000 1.037 111 N CA -0.594 52.501 53.050 0.076 0.000 0.942 111 N CB 2.194 40.828 38.487 0.244 0.000 1.136 111 N HN 0.158 nan 8.380 nan 0.000 0.481 112 L N 2.942 124.054 121.223 -0.186 0.000 2.346 112 L HA 0.553 4.892 4.340 -0.000 0.000 0.274 112 L C -1.660 175.036 176.870 -0.290 0.000 1.007 112 L CA -0.699 54.076 54.840 -0.109 0.000 0.818 112 L CB 1.091 43.009 42.059 -0.236 0.000 1.284 112 L HN 0.515 nan 8.230 nan 0.000 0.424 113 Y N 3.804 124.137 120.300 0.054 0.000 2.462 113 Y HA 0.558 5.108 4.550 -0.000 0.000 0.346 113 Y C -1.060 174.721 175.900 -0.200 0.000 0.976 113 Y CA -0.476 57.499 58.100 -0.208 0.000 1.044 113 Y CB 2.075 40.203 38.460 -0.553 0.000 1.230 113 Y HN 0.553 nan 8.280 nan 0.000 0.455 114 Y N 0.919 121.115 120.300 -0.174 0.000 2.519 114 Y HA 0.783 5.333 4.550 -0.000 0.000 0.336 114 Y C -0.590 175.377 175.900 0.111 0.000 1.089 114 Y CA -0.594 57.484 58.100 -0.036 0.000 1.025 114 Y CB 2.091 40.671 38.460 0.200 0.000 1.318 114 Y HN 0.819 nan 8.280 nan 0.000 0.452 115 G N 2.574 110.944 108.800 -0.717 0.000 2.352 115 G HA2 0.177 4.137 3.960 -0.000 0.000 0.302 115 G HA3 0.177 4.137 3.960 -0.000 0.000 0.302 115 G C -2.229 172.556 174.900 -0.192 0.000 1.370 115 G CA -1.122 43.620 45.100 -0.596 0.000 0.918 115 G HN 1.049 nan 8.290 nan 0.000 0.610 116 H N 0.561 119.463 119.070 -0.280 0.000 2.886 116 H HA 0.442 4.998 4.556 -0.000 0.000 0.329 116 H C 0.654 176.016 175.328 0.058 0.000 1.044 116 H CA 1.704 57.690 56.048 -0.103 0.000 1.456 116 H CB 0.611 30.293 29.762 -0.133 0.000 1.464 116 H HN 0.609 nan 8.280 nan 0.000 0.573 117 D N 3.040 123.123 120.400 -0.529 0.000 2.981 117 D HA -0.266 4.374 4.640 -0.000 0.000 0.223 117 D C 0.663 177.040 176.300 0.128 0.000 1.151 117 D CA 0.965 54.792 54.000 -0.289 0.000 0.827 117 D CB -1.763 38.808 40.800 -0.381 0.000 1.101 117 D HN 0.508 nan 8.370 nan 0.000 0.426 118 F N 0.441 120.439 119.950 0.080 0.000 2.146 118 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 118 F C 2.327 178.136 175.800 0.015 0.000 1.096 118 F CA 2.396 60.418 58.000 0.037 0.000 1.275 118 F CB -0.496 38.529 39.000 0.042 0.000 1.008 118 F HN 0.401 nan 8.300 nan 0.000 0.480 119 H N -0.505 118.553 119.070 -0.019 0.000 2.292 119 H HA -0.248 4.308 4.556 -0.000 0.000 0.292 119 H C 1.922 177.146 175.328 -0.174 0.000 1.100 119 H CA 2.210 58.173 56.048 -0.141 0.000 1.238 119 H CB -0.084 29.642 29.762 -0.061 0.000 1.355 119 H HN 0.296 nan 8.280 nan 0.000 0.484 120 E N 0.345 120.643 120.200 0.163 0.000 2.107 120 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 120 E C 2.232 178.821 176.600 -0.020 0.000 0.982 120 E CA 0.812 57.246 56.400 0.058 0.000 0.809 120 E CB -0.204 29.457 29.700 -0.065 0.000 0.756 120 E HN 0.399 nan 8.360 nan 0.000 0.459 121 L N 0.387 121.585 121.223 -0.043 0.000 2.042 121 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 121 L C 1.837 178.603 176.870 -0.173 0.000 1.076 121 L CA 1.623 56.418 54.840 -0.075 0.000 0.749 121 L CB -0.344 41.645 42.059 -0.117 0.000 0.893 121 L HN 0.158 nan 8.230 nan 0.000 0.432 122 L N -1.011 119.999 121.223 -0.356 0.000 1.976 122 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 122 L C 2.571 179.263 176.870 -0.297 0.000 1.071 122 L CA 1.455 56.062 54.840 -0.388 0.000 0.746 122 L CB -1.532 40.223 42.059 -0.506 0.000 0.890 122 L HN 0.432 nan 8.230 nan 0.000 0.432 123 G N -0.810 107.873 108.800 -0.195 0.000 2.469 123 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 123 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 123 G C 1.717 176.529 174.900 -0.146 0.000 1.150 123 G CA 1.077 46.099 45.100 -0.130 0.000 0.763 123 G HN 0.359 nan 8.290 nan 0.000 0.561 124 S N 1.153 116.776 115.700 -0.129 0.000 2.359 124 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 124 S C 2.826 177.281 174.600 -0.242 0.000 1.039 124 S CA 1.560 59.675 58.200 -0.143 0.000 1.042 124 S CB -0.612 62.529 63.200 -0.098 0.000 0.915 124 S HN 0.649 nan 8.310 nan 0.000 0.439 125 A N 0.674 123.273 122.820 -0.369 0.000 1.908 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 125 A C 2.310 179.461 177.584 -0.723 0.000 1.181 125 A CA 2.086 53.742 52.037 -0.635 0.000 0.627 125 A CB -1.016 17.372 19.000 -1.020 0.000 0.818 125 A HN 0.462 nan 8.150 nan 0.000 0.445 126 S N -1.119 114.168 115.700 -0.687 0.000 2.406 126 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 126 S C 2.010 176.530 174.600 -0.134 0.000 1.020 126 S CA 1.378 59.381 58.200 -0.329 0.000 0.965 126 S CB -0.265 62.901 63.200 -0.056 0.000 0.798 126 S HN 0.691 nan 8.310 nan 0.000 0.488 127 Q N 0.183 119.896 119.800 -0.146 0.000 2.432 127 Q HA 0.151 4.490 4.340 -0.000 0.000 0.205 127 Q C 0.384 176.342 176.000 -0.071 0.000 0.945 127 Q CA 0.189 55.947 55.803 -0.075 0.000 0.924 127 Q CB 0.220 28.920 28.738 -0.063 0.000 1.016 127 Q HN 0.379 nan 8.270 nan 0.000 0.503 128 R N 0.792 121.228 120.500 -0.107 0.000 2.679 128 R HA 0.005 4.345 4.340 -0.000 0.000 0.268 128 R C 0.427 176.701 176.300 -0.043 0.000 1.044 128 R CA 0.628 56.677 56.100 -0.084 0.000 1.105 128 R CB 0.360 30.586 30.300 -0.123 0.000 0.989 128 R HN 0.239 nan 8.270 nan 0.000 0.447 129 Q N -0.040 119.746 119.800 -0.023 0.000 2.155 129 Q HA 0.130 4.470 4.340 -0.000 0.000 0.220 129 Q C -0.344 175.665 176.000 0.015 0.000 0.819 129 Q CA -0.001 55.803 55.803 0.001 0.000 1.032 129 Q CB 1.648 30.387 28.738 0.002 0.000 1.151 129 Q HN 0.500 nan 8.270 nan 0.000 0.487 130 T N -1.374 113.186 114.554 0.010 0.000 2.853 130 T HA 0.589 4.939 4.350 -0.000 0.000 0.311 130 T C -0.138 174.579 174.700 0.028 0.000 1.307 130 T CA 0.390 62.511 62.100 0.035 0.000 1.019 130 T CB 1.318 70.203 68.868 0.029 0.000 1.264 130 T HN 0.450 nan 8.240 nan 0.000 0.497 131 G N 1.466 110.323 108.800 0.096 0.000 2.601 131 G HA2 0.319 4.278 3.960 -0.000 0.000 0.252 131 G HA3 0.319 4.278 3.960 -0.000 0.000 0.252 131 G C -0.052 174.748 174.900 -0.166 0.000 1.294 131 G CA -0.072 45.086 45.100 0.097 0.000 0.912 131 G HN 1.695 nan 8.290 nan 0.000 0.574 132 A N -1.033 121.531 122.820 -0.427 0.000 2.365 132 A HA 0.875 5.195 4.320 -0.000 0.000 0.318 132 A C -0.057 177.307 177.584 -0.366 0.000 1.091 132 A CA 0.681 52.341 52.037 -0.627 0.000 0.763 132 A CB 1.792 20.166 19.000 -1.044 0.000 1.248 132 A HN 1.834 nan 8.150 nan 0.000 0.442 133 S N 0.295 115.785 115.700 -0.351 0.000 2.532 133 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 133 S C -0.279 174.133 174.600 -0.314 0.000 1.105 133 S CA -0.411 57.594 58.200 -0.325 0.000 1.018 133 S CB 1.483 64.453 63.200 -0.383 0.000 1.021 133 S HN 1.715 nan 8.310 nan 0.000 0.483 134 V N -0.132 119.552 119.914 -0.383 0.000 3.141 134 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 134 V C -1.747 174.002 176.094 -0.574 0.000 1.157 134 V CA -1.061 61.046 62.300 -0.322 0.000 1.041 134 V CB 1.499 33.283 31.823 -0.066 0.000 1.071 134 V HN 0.680 nan 8.190 nan 0.000 0.441 135 F N 0.836 120.721 119.950 -0.108 0.000 2.540 135 F HA 0.900 5.427 4.527 -0.000 0.000 0.317 135 F C 0.473 176.259 175.800 -0.023 0.000 1.104 135 F CA -0.278 57.679 58.000 -0.072 0.000 0.913 135 F CB 2.143 41.059 39.000 -0.140 0.000 1.170 135 F HN 0.917 nan 8.300 nan 0.000 0.450 136 A N 2.907 125.893 122.820 0.276 0.000 2.330 136 A HA 0.744 5.064 4.320 -0.000 0.000 0.327 136 A C -2.130 175.773 177.584 0.532 0.000 1.155 136 A CA -0.629 51.632 52.037 0.374 0.000 0.803 136 A CB 0.853 20.133 19.000 0.466 0.000 1.208 136 A HN 0.760 nan 8.150 nan 0.000 0.477 137 Y N 2.187 122.702 120.300 0.359 0.000 2.396 137 Y HA 0.310 4.860 4.550 -0.000 0.000 0.332 137 Y C -0.212 175.777 175.900 0.148 0.000 1.034 137 Y CA -0.596 57.691 58.100 0.312 0.000 1.057 137 Y CB 1.226 39.842 38.460 0.260 0.000 1.220 137 Y HN 0.834 nan 8.280 nan 0.000 0.440 138 H N 5.947 124.787 119.070 -0.383 0.000 2.975 138 H HA 0.420 4.976 4.556 -0.000 0.000 0.303 138 H C -0.701 174.441 175.328 -0.311 0.000 1.023 138 H CA 0.938 56.592 56.048 -0.655 0.000 1.473 138 H CB 0.340 29.699 29.762 -0.672 0.000 1.498 138 H HN 0.609 nan 8.280 nan 0.000 0.549 139 V N 3.486 123.294 119.914 -0.177 0.000 3.046 139 V HA 0.195 4.315 4.120 -0.000 0.000 0.316 139 V C 0.890 176.971 176.094 -0.021 0.000 1.104 139 V CA -1.007 61.307 62.300 0.024 0.000 1.006 139 V CB 1.747 33.641 31.823 0.118 0.000 1.058 139 V HN 0.590 nan 8.190 nan 0.000 0.440 140 L N 0.172 121.423 121.223 0.047 0.000 2.179 140 L HA 0.363 4.703 4.340 -0.000 0.000 0.208 140 L C 0.749 177.638 176.870 0.033 0.000 1.096 140 L CA 1.745 56.609 54.840 0.039 0.000 0.779 140 L CB -0.382 41.702 42.059 0.040 0.000 0.922 140 L HN 0.863 nan 8.230 nan 0.000 0.443 141 D N 0.194 120.635 120.400 0.068 0.000 2.502 141 D HA 0.242 4.882 4.640 -0.000 0.000 0.301 141 D C -1.891 174.500 176.300 0.152 0.000 1.202 141 D CA -1.074 52.974 54.000 0.080 0.000 0.878 141 D CB 1.129 41.963 40.800 0.056 0.000 1.062 141 D HN 0.193 nan 8.370 nan 0.000 0.499 142 P HA -0.119 nan 4.420 nan 0.000 0.226 142 P C 1.263 178.666 177.300 0.173 0.000 1.153 142 P CA 0.659 63.886 63.100 0.211 0.000 0.777 142 P CB 0.444 32.207 31.700 0.105 0.000 0.794 143 E N 1.404 121.653 120.200 0.083 0.000 2.333 143 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 143 E C 1.505 178.089 176.600 -0.027 0.000 1.007 143 E CA 0.905 57.325 56.400 0.033 0.000 0.845 143 E CB -0.731 28.977 29.700 0.014 0.000 0.766 143 E HN 0.321 nan 8.360 nan 0.000 0.507 144 R N -0.708 119.729 120.500 -0.105 0.000 2.297 144 R HA 0.155 4.494 4.340 -0.000 0.000 0.197 144 R C 0.093 176.073 176.300 -0.533 0.000 0.943 144 R CA 0.325 56.212 56.100 -0.354 0.000 1.038 144 R CB 0.127 30.114 30.300 -0.522 0.000 0.957 144 R HN 0.173 nan 8.270 nan 0.000 0.484 145 Y N -1.233 119.135 120.300 0.114 0.000 2.693 145 Y HA 0.472 5.021 4.550 -0.000 0.000 0.331 145 Y C 0.946 176.930 175.900 0.140 0.000 1.092 145 Y CA -1.437 56.762 58.100 0.164 0.000 1.131 145 Y CB 0.703 39.314 38.460 0.252 0.000 1.318 145 Y HN -0.133 nan 8.280 nan 0.000 0.510 146 G N 0.511 109.514 108.800 0.339 0.000 2.398 146 G HA2 0.442 4.402 3.960 -0.000 0.000 0.246 146 G HA3 0.442 4.402 3.960 -0.000 0.000 0.246 146 G C -1.231 173.805 174.900 0.228 0.000 1.289 146 G CA -0.191 45.048 45.100 0.232 0.000 0.869 146 G HN 0.340 nan 8.290 nan 0.000 0.543 147 V N 2.842 122.851 119.914 0.157 0.000 2.495 147 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 147 V C 0.047 176.182 176.094 0.068 0.000 1.031 147 V CA -0.908 61.476 62.300 0.140 0.000 0.871 147 V CB 1.612 33.510 31.823 0.125 0.000 0.988 147 V HN 0.613 nan 8.190 nan 0.000 0.432 148 V N 4.601 124.540 119.914 0.042 0.000 2.427 148 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 148 V C -0.096 175.838 176.094 -0.267 0.000 1.034 148 V CA -0.114 62.084 62.300 -0.169 0.000 0.893 148 V CB 1.519 33.161 31.823 -0.301 0.000 0.982 148 V HN 1.039 nan 8.190 nan 0.000 0.452 149 E N 5.475 125.482 120.200 -0.321 0.000 2.175 149 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 149 E C -1.645 174.709 176.600 -0.409 0.000 0.969 149 E CA -0.564 55.712 56.400 -0.206 0.000 0.796 149 E CB 1.233 30.894 29.700 -0.064 0.000 1.104 149 E HN 0.643 nan 8.360 nan 0.000 0.395 150 F N 2.242 122.201 119.950 0.015 0.000 2.507 150 F HA 0.213 4.740 4.527 -0.000 0.000 0.327 150 F C 0.594 176.395 175.800 0.002 0.000 1.068 150 F CA -0.953 57.040 58.000 -0.011 0.000 0.965 150 F CB 0.973 39.940 39.000 -0.055 0.000 1.192 150 F HN 0.457 nan 8.300 nan 0.000 0.476 151 D N 0.207 120.721 120.400 0.189 0.000 2.393 151 D HA 0.047 4.687 4.640 -0.000 0.000 0.246 151 D C 0.902 177.266 176.300 0.106 0.000 1.275 151 D CA -0.276 53.793 54.000 0.115 0.000 0.979 151 D CB 0.436 41.281 40.800 0.074 0.000 1.101 151 D HN 0.374 nan 8.370 nan 0.000 0.505 152 Q N -0.553 119.287 119.800 0.068 0.000 2.297 152 Q HA 0.048 4.388 4.340 -0.000 0.000 0.208 152 Q C 1.826 177.843 176.000 0.029 0.000 0.981 152 Q CA 1.810 57.640 55.803 0.045 0.000 0.876 152 Q CB -0.645 28.115 28.738 0.035 0.000 0.921 152 Q HN 0.729 nan 8.270 nan 0.000 0.446 153 G N -2.213 106.606 108.800 0.032 0.000 3.189 153 G HA2 0.355 4.315 3.960 -0.000 0.000 0.225 153 G HA3 0.355 4.315 3.960 -0.000 0.000 0.225 153 G C 0.760 175.664 174.900 0.005 0.000 1.159 153 G CA 0.218 45.327 45.100 0.015 0.000 0.763 153 G HN 0.476 nan 8.290 nan 0.000 0.549 154 G N -0.100 108.709 108.800 0.015 0.000 2.157 154 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 154 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 154 G C 0.336 175.301 174.900 0.110 0.000 0.979 154 G CA 0.366 45.435 45.100 -0.051 0.000 0.650 154 G HN 0.671 nan 8.290 nan 0.000 0.529 155 K N 1.102 121.604 120.400 0.171 0.000 2.276 155 K HA 0.664 4.984 4.320 -0.000 0.000 0.285 155 K C 0.956 177.702 176.600 0.243 0.000 1.062 155 K CA 0.015 56.419 56.287 0.195 0.000 0.918 155 K CB 0.546 33.102 32.500 0.093 0.000 1.055 155 K HN 0.648 nan 8.250 nan 0.000 0.477 156 A N 5.247 128.189 122.820 0.203 0.000 2.561 156 A HA 0.071 4.391 4.320 -0.000 0.000 0.251 156 A C 0.903 178.436 177.584 -0.086 0.000 1.062 156 A CA 0.170 52.117 52.037 -0.148 0.000 0.761 156 A CB -0.548 18.333 19.000 -0.199 0.000 0.986 156 A HN 0.930 nan 8.150 nan 0.000 0.510 157 I N 0.572 121.070 120.570 -0.120 0.000 4.323 157 I HA 0.281 4.451 4.170 -0.000 0.000 0.328 157 I C 0.615 176.694 176.117 -0.062 0.000 1.310 157 I CA 0.493 61.757 61.300 -0.060 0.000 1.186 157 I CB 0.162 38.152 38.000 -0.018 0.000 1.130 157 I HN 0.565 nan 8.210 nan 0.000 0.411 158 S N 0.919 116.561 115.700 -0.097 0.000 2.570 158 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 158 S C -1.270 173.290 174.600 -0.066 0.000 1.149 158 S CA -0.713 57.453 58.200 -0.057 0.000 0.837 158 S CB 2.210 65.390 63.200 -0.032 0.000 1.124 158 S HN 0.215 nan 8.310 nan 0.000 0.465 159 L N 1.140 122.350 121.223 -0.022 0.000 2.431 159 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 159 L C -0.771 176.113 176.870 0.024 0.000 0.978 159 L CA -0.486 54.355 54.840 0.002 0.000 0.822 159 L CB 2.282 44.356 42.059 0.025 0.000 1.310 159 L HN 0.799 nan 8.230 nan 0.000 0.409 160 E N 1.405 121.630 120.200 0.041 0.000 2.314 160 E HA 0.316 4.666 4.350 -0.000 0.000 0.272 160 E C -1.493 175.148 176.600 0.067 0.000 0.884 160 E CA -0.901 55.527 56.400 0.046 0.000 0.753 160 E CB 3.209 32.933 29.700 0.039 0.000 1.213 160 E HN 0.357 nan 8.360 nan 0.000 0.432 161 E N 2.731 122.968 120.200 0.061 0.000 2.130 161 E HA 0.095 4.445 4.350 -0.000 0.000 0.284 161 E C -1.012 175.621 176.600 0.054 0.000 1.018 161 E CA -0.289 56.154 56.400 0.070 0.000 0.817 161 E CB 0.301 30.038 29.700 0.062 0.000 1.078 161 E HN 0.384 nan 8.360 nan 0.000 0.396 162 K N 3.957 124.393 120.400 0.060 0.000 3.730 162 K HA -0.147 4.173 4.320 -0.000 0.000 0.276 162 K C -2.184 174.432 176.600 0.027 0.000 0.904 162 K CA 0.562 56.868 56.287 0.031 0.000 0.741 162 K CB -1.315 31.187 32.500 0.003 0.000 1.542 162 K HN 0.527 nan 8.250 nan 0.000 0.446 163 P HA 0.014 nan 4.420 nan 0.000 0.276 163 P C 1.035 178.350 177.300 0.024 0.000 1.230 163 P CA -0.221 62.897 63.100 0.031 0.000 0.776 163 P CB 0.778 32.501 31.700 0.039 0.000 0.888 164 L N 1.460 122.693 121.223 0.017 0.000 2.191 164 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 164 L C 0.899 177.780 176.870 0.018 0.000 1.103 164 L CA 1.647 56.496 54.840 0.014 0.000 0.769 164 L CB -0.334 41.731 42.059 0.010 0.000 0.908 164 L HN 0.469 nan 8.230 nan 0.000 0.438 165 E N -0.009 120.205 120.200 0.023 0.000 2.873 165 E HA 0.257 4.607 4.350 -0.000 0.000 0.232 165 E C -2.333 174.286 176.600 0.033 0.000 1.123 165 E CA -1.846 54.569 56.400 0.026 0.000 0.809 165 E CB 0.902 30.616 29.700 0.023 0.000 1.366 165 E HN 0.041 nan 8.360 nan 0.000 0.400 166 P HA -0.003 nan 4.420 nan 0.000 0.265 166 P C 0.235 177.567 177.300 0.052 0.000 1.193 166 P CA 0.005 63.134 63.100 0.049 0.000 0.765 166 P CB 0.917 32.650 31.700 0.054 0.000 0.823 167 K N 0.482 120.917 120.400 0.058 0.000 2.418 167 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 167 K C 0.849 177.504 176.600 0.092 0.000 1.035 167 K CA 0.548 56.872 56.287 0.063 0.000 1.003 167 K CB 0.151 32.679 32.500 0.048 0.000 0.793 167 K HN 0.680 nan 8.250 nan 0.000 0.494 168 S N -1.645 114.119 115.700 0.107 0.000 2.703 168 S HA 0.265 4.735 4.470 -0.000 0.000 0.273 168 S C -0.533 174.115 174.600 0.080 0.000 1.178 168 S CA -1.039 57.253 58.200 0.153 0.000 0.838 168 S CB 0.683 64.068 63.200 0.308 0.000 1.178 168 S HN -0.070 nan 8.310 nan 0.000 0.494 169 N N -0.364 118.330 118.700 -0.010 0.000 2.230 169 N HA 0.225 4.965 4.740 -0.000 0.000 0.202 169 N C -1.318 173.922 175.510 -0.450 0.000 1.119 169 N CA 0.163 53.022 53.050 -0.319 0.000 0.851 169 N CB -0.010 38.020 38.487 -0.760 0.000 0.990 169 N HN 0.530 nan 8.380 nan 0.000 0.497 170 Y N 1.302 121.620 120.300 0.030 0.000 2.452 170 Y HA 0.400 4.950 4.550 -0.000 0.000 0.348 170 Y C 0.727 176.725 175.900 0.164 0.000 0.985 170 Y CA -0.766 57.426 58.100 0.154 0.000 1.214 170 Y CB 0.636 39.306 38.460 0.351 0.000 1.136 170 Y HN -0.064 nan 8.280 nan 0.000 0.523 171 A N 3.017 125.983 122.820 0.243 0.000 2.293 171 A HA 0.647 4.966 4.320 -0.000 0.000 0.302 171 A C -0.644 177.045 177.584 0.174 0.000 1.119 171 A CA -0.747 51.434 52.037 0.239 0.000 0.823 171 A CB 0.537 19.663 19.000 0.211 0.000 1.097 171 A HN 0.509 nan 8.150 nan 0.000 0.491 172 V N 2.780 122.774 119.914 0.134 0.000 2.427 172 V HA 0.284 4.404 4.120 -0.000 0.000 0.268 172 V C 1.233 177.212 176.094 -0.191 0.000 1.046 172 V CA 0.240 62.564 62.300 0.040 0.000 0.970 172 V CB 0.189 32.106 31.823 0.157 0.000 1.001 172 V HN 1.116 nan 8.190 nan 0.000 0.476 173 T N 2.104 116.354 114.554 -0.506 0.000 2.732 173 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 173 T C 1.050 175.419 174.700 -0.552 0.000 0.993 173 T CA 0.073 61.542 62.100 -1.052 0.000 0.966 173 T CB 1.156 69.156 68.868 -1.447 0.000 1.047 173 T HN 0.782 nan 8.240 nan 0.000 0.527 174 G N 0.183 108.798 108.800 -0.309 0.000 3.639 174 G HA2 0.458 4.418 3.960 -0.000 0.000 0.279 174 G HA3 0.458 4.418 3.960 -0.000 0.000 0.279 174 G C -0.591 174.171 174.900 -0.230 0.000 1.312 174 G CA -0.313 44.743 45.100 -0.073 0.000 1.355 174 G HN 0.660 nan 8.290 nan 0.000 0.595 175 L N 0.242 121.068 121.223 -0.662 0.000 2.470 175 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 175 L C -1.957 174.554 176.870 -0.599 0.000 0.964 175 L CA -1.641 52.942 54.840 -0.429 0.000 0.839 175 L CB 1.402 43.270 42.059 -0.317 0.000 1.276 175 L HN 0.147 nan 8.230 nan 0.000 0.403 176 Y N 4.574 124.781 120.300 -0.154 0.000 2.421 176 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 176 Y C -1.055 174.512 175.900 -0.556 0.000 0.996 176 Y CA -0.704 57.243 58.100 -0.253 0.000 1.046 176 Y CB 1.888 40.284 38.460 -0.108 0.000 1.226 176 Y HN 0.382 nan 8.280 nan 0.000 0.445 177 F N 2.585 122.271 119.950 -0.441 0.000 2.482 177 F HA 0.645 5.171 4.527 -0.000 0.000 0.331 177 F C -0.849 174.528 175.800 -0.706 0.000 1.115 177 F CA -1.259 56.515 58.000 -0.377 0.000 0.955 177 F CB 1.285 40.152 39.000 -0.222 0.000 1.136 177 F HN 0.356 nan 8.300 nan 0.000 0.452 178 Y N 0.643 121.002 120.300 0.098 0.000 2.545 178 Y HA 0.366 4.916 4.550 -0.000 0.000 0.348 178 Y C -0.173 175.745 175.900 0.029 0.000 1.002 178 Y CA -1.410 56.667 58.100 -0.039 0.000 1.039 178 Y CB 1.472 39.885 38.460 -0.078 0.000 1.271 178 Y HN 0.589 nan 8.280 nan 0.000 0.467 179 D N -0.608 119.920 120.400 0.213 0.000 2.469 179 D HA 0.067 4.707 4.640 -0.000 0.000 0.278 179 D C 0.301 176.699 176.300 0.164 0.000 1.231 179 D CA -0.373 53.726 54.000 0.166 0.000 1.075 179 D CB 0.375 41.263 40.800 0.146 0.000 1.121 179 D HN 0.619 nan 8.370 nan 0.000 0.571 180 Q N -1.203 118.660 119.800 0.105 0.000 2.515 180 Q HA -0.064 4.276 4.340 -0.000 0.000 0.212 180 Q C 1.474 177.496 176.000 0.036 0.000 0.970 180 Q CA 0.552 56.393 55.803 0.063 0.000 0.941 180 Q CB -0.093 28.667 28.738 0.037 0.000 0.998 180 Q HN 0.484 nan 8.270 nan 0.000 0.518 181 Q N -0.455 119.381 119.800 0.060 0.000 2.389 181 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 181 Q C 2.057 177.991 176.000 -0.111 0.000 0.944 181 Q CA 0.322 56.106 55.803 -0.031 0.000 0.908 181 Q CB 0.231 28.908 28.738 -0.101 0.000 1.002 181 Q HN 0.196 nan 8.270 nan 0.000 0.493 182 V N 0.180 120.041 119.914 -0.089 0.000 2.295 182 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 182 V C 2.054 177.934 176.094 -0.357 0.000 1.049 182 V CA 1.566 63.647 62.300 -0.366 0.000 1.024 182 V CB -0.124 31.225 31.823 -0.790 0.000 0.648 182 V HN 0.182 nan 8.190 nan 0.000 0.447 183 V N 0.482 120.286 119.914 -0.183 0.000 2.287 183 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 183 V C 2.318 178.367 176.094 -0.076 0.000 1.053 183 V CA 2.474 64.730 62.300 -0.073 0.000 1.027 183 V CB -0.817 31.014 31.823 0.013 0.000 0.646 183 V HN 0.606 nan 8.190 nan 0.000 0.447 184 D N -0.280 120.068 120.400 -0.087 0.000 2.144 184 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 184 D C 2.036 178.272 176.300 -0.107 0.000 0.978 184 D CA 1.091 55.044 54.000 -0.080 0.000 0.833 184 D CB -0.174 40.584 40.800 -0.071 0.000 0.961 184 D HN 0.400 nan 8.370 nan 0.000 0.470 185 I N 1.082 121.554 120.570 -0.163 0.000 2.179 185 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 185 I C 2.400 178.433 176.117 -0.139 0.000 1.088 185 I CA 1.058 62.247 61.300 -0.184 0.000 1.357 185 I CB -0.126 37.706 38.000 -0.280 0.000 1.051 185 I HN -0.070 nan 8.210 nan 0.000 0.409 186 A N 0.512 123.246 122.820 -0.143 0.000 1.972 186 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 186 A C 2.353 179.921 177.584 -0.026 0.000 1.169 186 A CA 1.399 53.397 52.037 -0.064 0.000 0.635 186 A CB -0.560 18.447 19.000 0.011 0.000 0.810 186 A HN 0.311 nan 8.150 nan 0.000 0.446 187 R N -0.338 120.143 120.500 -0.032 0.000 2.096 187 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 187 R C 0.975 177.260 176.300 -0.025 0.000 1.127 187 R CA 1.475 57.564 56.100 -0.019 0.000 0.968 187 R CB -0.227 30.060 30.300 -0.021 0.000 0.861 187 R HN 0.478 nan 8.270 nan 0.000 0.440 188 D N 0.219 120.596 120.400 -0.039 0.000 2.347 188 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 188 D C 0.563 176.844 176.300 -0.031 0.000 0.985 188 D CA 0.352 54.329 54.000 -0.037 0.000 0.879 188 D CB 0.185 40.955 40.800 -0.049 0.000 0.919 188 D HN 0.137 nan 8.370 nan 0.000 0.526 189 L N 1.145 122.350 121.223 -0.030 0.000 2.467 189 L HA 0.075 4.414 4.340 -0.000 0.000 0.270 189 L C 0.777 177.641 176.870 -0.011 0.000 1.205 189 L CA 0.266 55.094 54.840 -0.020 0.000 0.828 189 L CB 0.414 42.464 42.059 -0.015 0.000 1.101 189 L HN -0.317 nan 8.230 nan 0.000 0.479 190 K N 1.933 122.329 120.400 -0.008 0.000 2.324 190 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 190 K C -2.365 174.235 176.600 -0.001 0.000 0.932 190 K CA -2.031 54.254 56.287 -0.004 0.000 0.799 190 K CB 1.493 33.990 32.500 -0.005 0.000 1.154 190 K HN 0.209 nan 8.250 nan 0.000 0.425 191 P HA -0.066 nan 4.420 nan 0.000 0.264 191 P C 0.211 177.513 177.300 0.004 0.000 1.179 191 P CA 0.264 63.366 63.100 0.004 0.000 0.763 191 P CB 0.463 32.165 31.700 0.003 0.000 0.806 192 S N 3.664 119.367 115.700 0.006 0.000 2.640 192 S HA 0.258 4.728 4.470 -0.000 0.000 0.262 192 S C -1.516 173.087 174.600 0.005 0.000 1.232 192 S CA -0.709 57.495 58.200 0.007 0.000 0.988 192 S CB -0.395 62.812 63.200 0.011 0.000 1.034 192 S HN 0.222 nan 8.310 nan 0.000 0.569 193 P HA 0.009 nan 4.420 nan 0.000 0.213 193 P C 1.609 178.911 177.300 0.003 0.000 1.170 193 P CA 1.103 64.205 63.100 0.004 0.000 0.893 193 P CB -0.086 31.617 31.700 0.005 0.000 0.784 194 R N -1.457 119.046 120.500 0.005 0.000 2.174 194 R HA -0.110 4.230 4.340 -0.000 0.000 0.253 194 R C 1.367 177.669 176.300 0.003 0.000 1.165 194 R CA 1.728 57.830 56.100 0.004 0.000 0.984 194 R CB -0.874 29.431 30.300 0.007 0.000 0.873 194 R HN 0.368 nan 8.270 nan 0.000 0.456 195 G N -0.288 108.514 108.800 0.004 0.000 2.143 195 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.175 195 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.175 195 G C -0.488 174.415 174.900 0.005 0.000 1.004 195 G CA -0.115 44.987 45.100 0.004 0.000 0.671 195 G HN 0.335 nan 8.290 nan 0.000 0.512 196 E N -0.133 120.072 120.200 0.008 0.000 2.320 196 E HA 0.603 4.953 4.350 -0.000 0.000 0.264 196 E C -0.074 176.533 176.600 0.011 0.000 0.923 196 E CA -1.080 55.326 56.400 0.010 0.000 0.796 196 E CB 1.723 31.431 29.700 0.014 0.000 1.262 196 E HN 0.189 nan 8.360 nan 0.000 0.428 197 L N 2.169 123.399 121.223 0.012 0.000 2.295 197 L HA 0.190 4.529 4.340 -0.000 0.000 0.288 197 L C 0.359 177.241 176.870 0.020 0.000 1.079 197 L CA -0.315 54.534 54.840 0.014 0.000 0.830 197 L CB 0.022 42.091 42.059 0.017 0.000 1.200 197 L HN 0.229 nan 8.230 nan 0.000 0.438 198 E N 2.538 122.750 120.200 0.020 0.000 2.283 198 E HA 0.050 4.399 4.350 -0.000 0.000 0.278 198 E C 0.772 177.386 176.600 0.024 0.000 1.027 198 E CA -0.333 56.082 56.400 0.026 0.000 0.843 198 E CB 2.574 32.293 29.700 0.030 0.000 1.062 198 E HN 0.471 nan 8.360 nan 0.000 0.401 199 I N 2.893 123.473 120.570 0.016 0.000 2.315 199 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 199 I C 1.881 178.009 176.117 0.019 0.000 1.117 199 I CA 1.637 62.922 61.300 -0.025 0.000 1.404 199 I CB -0.120 37.771 38.000 -0.181 0.000 1.071 199 I HN 0.455 nan 8.210 nan 0.000 0.419 200 T N 0.547 115.136 114.554 0.058 0.000 2.759 200 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 200 T C 1.494 176.233 174.700 0.066 0.000 1.042 200 T CA 1.816 63.967 62.100 0.085 0.000 1.140 200 T CB -0.354 68.568 68.868 0.089 0.000 0.864 200 T HN 0.389 nan 8.240 nan 0.000 0.455 201 D N 0.435 120.859 120.400 0.041 0.000 2.183 201 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 201 D C 2.225 178.538 176.300 0.020 0.000 0.969 201 D CA 0.432 54.447 54.000 0.026 0.000 0.842 201 D CB -0.426 40.380 40.800 0.010 0.000 0.957 201 D HN 0.211 nan 8.370 nan 0.000 0.484 202 V N 1.704 121.626 119.914 0.014 0.000 2.295 202 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 202 V C 2.024 178.210 176.094 0.154 0.000 1.049 202 V CA 1.473 63.773 62.300 0.001 0.000 1.024 202 V CB -0.446 31.313 31.823 -0.107 0.000 0.648 202 V HN 0.167 nan 8.190 nan 0.000 0.447 203 N N 0.173 118.985 118.700 0.188 0.000 2.149 203 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 203 N C 1.954 177.579 175.510 0.191 0.000 1.019 203 N CA 1.410 54.612 53.050 0.253 0.000 0.857 203 N CB -0.481 38.130 38.487 0.207 0.000 0.997 203 N HN 0.444 nan 8.380 nan 0.000 0.426 204 R N 0.652 121.221 120.500 0.114 0.000 2.148 204 R HA 0.048 4.388 4.340 -0.000 0.000 0.227 204 R C 1.877 178.209 176.300 0.054 0.000 1.103 204 R CA 1.035 57.177 56.100 0.069 0.000 0.983 204 R CB -0.036 30.287 30.300 0.039 0.000 0.874 204 R HN 0.185 nan 8.270 nan 0.000 0.451 205 A N -0.260 122.582 122.820 0.037 0.000 1.929 205 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 205 A C 1.717 179.268 177.584 -0.054 0.000 1.176 205 A CA 0.895 52.906 52.037 -0.043 0.000 0.628 205 A CB -0.588 18.339 19.000 -0.121 0.000 0.816 205 A HN 0.416 nan 8.150 nan 0.000 0.444 206 Y N -0.804 119.499 120.300 0.004 0.000 2.181 206 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 206 Y C 2.229 178.135 175.900 0.009 0.000 1.146 206 Y CA 1.406 59.516 58.100 0.016 0.000 1.164 206 Y CB -0.335 38.158 38.460 0.056 0.000 0.982 206 Y HN 0.344 nan 8.280 nan 0.000 0.515 207 L N 0.548 121.868 121.223 0.161 0.000 2.042 207 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 207 L C 1.927 178.824 176.870 0.046 0.000 1.076 207 L CA 1.877 56.767 54.840 0.082 0.000 0.749 207 L CB -0.544 41.547 42.059 0.052 0.000 0.893 207 L HN 0.197 nan 8.230 nan 0.000 0.432 208 E N -0.677 119.540 120.200 0.029 0.000 2.153 208 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 208 E C 1.862 178.464 176.600 0.003 0.000 0.988 208 E CA 1.016 57.420 56.400 0.006 0.000 0.811 208 E CB -0.054 29.641 29.700 -0.009 0.000 0.746 208 E HN 0.499 nan 8.360 nan 0.000 0.466 209 R N -0.393 120.110 120.500 0.004 0.000 2.320 209 R HA 0.117 4.457 4.340 -0.000 0.000 0.211 209 R C 0.824 177.139 176.300 0.025 0.000 0.931 209 R CA 0.435 56.536 56.100 0.002 0.000 1.071 209 R CB 0.509 30.797 30.300 -0.020 0.000 1.025 209 R HN 0.158 nan 8.270 nan 0.000 0.495 210 G N 1.543 110.365 108.800 0.037 0.000 2.221 210 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 210 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 210 G C 0.315 175.248 174.900 0.055 0.000 1.041 210 G CA 0.221 45.343 45.100 0.038 0.000 0.807 210 G HN 0.465 nan 8.290 nan 0.000 0.502 211 Q N -1.577 118.283 119.800 0.099 0.000 2.118 211 Q HA 0.380 4.720 4.340 -0.000 0.000 0.219 211 Q C 0.352 176.432 176.000 0.132 0.000 0.794 211 Q CA -0.456 55.429 55.803 0.137 0.000 1.035 211 Q CB 1.008 29.876 28.738 0.217 0.000 1.177 211 Q HN 0.416 nan 8.270 nan 0.000 0.478 212 L N 1.344 122.623 121.223 0.094 0.000 2.255 212 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 212 L C -0.387 176.462 176.870 -0.035 0.000 1.046 212 L CA 0.027 54.876 54.840 0.015 0.000 0.816 212 L CB 1.537 43.629 42.059 0.055 0.000 1.197 212 L HN -0.147 nan 8.230 nan 0.000 0.427 213 S N 4.547 120.189 115.700 -0.096 0.000 2.439 213 S HA 0.475 4.945 4.470 -0.000 0.000 0.282 213 S C -0.493 174.015 174.600 -0.153 0.000 1.170 213 S CA -0.613 57.519 58.200 -0.115 0.000 1.054 213 S CB 0.288 63.392 63.200 -0.160 0.000 0.956 213 S HN 0.438 nan 8.310 nan 0.000 0.490 214 V N 6.778 126.642 119.914 -0.082 0.000 2.311 214 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 214 V C -0.066 176.006 176.094 -0.037 0.000 1.022 214 V CA -0.669 61.599 62.300 -0.053 0.000 0.830 214 V CB 1.087 32.945 31.823 0.058 0.000 1.012 214 V HN 0.773 nan 8.190 nan 0.000 0.452 215 E N 4.020 124.122 120.200 -0.164 0.000 2.231 215 E HA 0.446 4.796 4.350 -0.000 0.000 0.277 215 E C -0.484 176.163 176.600 0.078 0.000 0.999 215 E CA -0.811 55.544 56.400 -0.075 0.000 0.827 215 E CB 2.460 32.074 29.700 -0.143 0.000 1.101 215 E HN 0.317 nan 8.360 nan 0.000 0.393 216 I N 2.537 123.166 120.570 0.098 0.000 2.471 216 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 216 I C 0.620 176.907 176.117 0.283 0.000 1.079 216 I CA -0.117 61.281 61.300 0.163 0.000 1.398 216 I CB 0.181 38.207 38.000 0.044 0.000 1.403 216 I HN 0.426 nan 8.210 nan 0.000 0.530 217 M N 6.242 126.068 119.600 0.376 0.000 2.063 217 M HA 0.452 4.932 4.480 -0.000 0.000 0.348 217 M C 0.463 177.077 176.300 0.523 0.000 1.180 217 M CA -0.332 55.207 55.300 0.397 0.000 1.059 217 M CB 0.685 33.470 32.600 0.309 0.000 1.544 217 M HN 0.696 nan 8.290 nan 0.000 0.447 218 G N 3.874 112.988 108.800 0.523 0.000 2.667 218 G HA2 0.123 4.083 3.960 -0.000 0.000 0.250 218 G HA3 0.123 4.083 3.960 -0.000 0.000 0.250 218 G C 0.728 175.822 174.900 0.324 0.000 1.212 218 G CA -0.625 44.685 45.100 0.350 0.000 0.874 218 G HN 0.977 nan 8.290 nan 0.000 0.561 219 R N -0.303 120.265 120.500 0.114 0.000 2.152 219 R HA -0.033 4.306 4.340 -0.000 0.000 0.232 219 R C 2.061 178.426 176.300 0.107 0.000 1.117 219 R CA 1.347 57.460 56.100 0.022 0.000 0.981 219 R CB -0.718 29.549 30.300 -0.056 0.000 0.870 219 R HN 0.508 nan 8.270 nan 0.000 0.451 220 G N 0.361 109.197 108.800 0.060 0.000 2.535 220 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 220 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 220 G C -0.134 174.707 174.900 -0.098 0.000 1.122 220 G CA 0.214 45.291 45.100 -0.038 0.000 0.769 220 G HN 0.318 nan 8.290 nan 0.000 0.549 221 Y N -0.076 120.365 120.300 0.236 0.000 2.361 221 Y HA 0.561 5.111 4.550 -0.000 0.000 0.332 221 Y C 0.455 176.566 175.900 0.352 0.000 1.101 221 Y CA -0.956 57.281 58.100 0.228 0.000 1.137 221 Y CB 1.773 40.358 38.460 0.208 0.000 1.207 221 Y HN 0.081 nan 8.280 nan 0.000 0.463 222 A N 3.152 126.229 122.820 0.428 0.000 2.274 222 A HA 0.436 4.756 4.320 -0.000 0.000 0.309 222 A C -1.820 175.764 177.584 -0.000 0.000 1.226 222 A CA -0.441 51.736 52.037 0.233 0.000 0.853 222 A CB 0.136 19.183 19.000 0.079 0.000 1.146 222 A HN 0.773 nan 8.150 nan 0.000 0.518 223 W N 4.900 125.906 121.300 -0.490 0.000 2.424 223 W HA 0.630 5.290 4.660 -0.000 0.000 0.318 223 W C -1.941 174.234 176.519 -0.574 0.000 1.016 223 W CA -1.192 55.691 57.345 -0.770 0.000 1.268 223 W CB 0.696 29.420 29.460 -1.226 0.000 1.297 223 W HN 0.535 nan 8.180 nan 0.000 0.428 224 L N 5.984 126.749 121.223 -0.764 0.000 2.342 224 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 224 L C -0.177 176.234 176.870 -0.766 0.000 1.008 224 L CA -1.013 53.364 54.840 -0.772 0.000 0.818 224 L CB 1.905 43.636 42.059 -0.547 0.000 1.296 224 L HN 0.461 nan 8.230 nan 0.000 0.427 225 D N -1.140 118.876 120.400 -0.641 0.000 2.340 225 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 225 D C 0.129 176.294 176.300 -0.225 0.000 1.001 225 D CA -0.531 53.256 54.000 -0.354 0.000 0.888 225 D CB 2.031 42.688 40.800 -0.238 0.000 1.310 225 D HN 0.527 nan 8.370 nan 0.000 0.474 226 T N -1.340 113.132 114.554 -0.138 0.000 3.266 226 T HA 0.354 4.704 4.350 -0.000 0.000 0.278 226 T C 1.446 176.112 174.700 -0.056 0.000 1.010 226 T CA -0.171 61.867 62.100 -0.104 0.000 0.909 226 T CB 0.020 68.830 68.868 -0.096 0.000 1.122 226 T HN 0.467 nan 8.240 nan 0.000 0.536 227 G N 1.981 110.746 108.800 -0.058 0.000 2.679 227 G HA2 0.209 4.169 3.960 -0.000 0.000 0.212 227 G HA3 0.209 4.169 3.960 -0.000 0.000 0.212 227 G C 0.710 175.562 174.900 -0.081 0.000 1.137 227 G CA 0.713 45.786 45.100 -0.044 0.000 0.787 227 G HN 0.732 nan 8.290 nan 0.000 0.534 228 T N -4.153 110.343 114.554 -0.097 0.000 2.942 228 T HA 0.412 4.762 4.350 -0.000 0.000 0.289 228 T C 0.983 175.634 174.700 -0.082 0.000 1.044 228 T CA -0.740 61.268 62.100 -0.153 0.000 1.023 228 T CB 1.563 70.358 68.868 -0.122 0.000 1.123 228 T HN 0.091 nan 8.240 nan 0.000 0.512 229 H N 0.835 119.898 119.070 -0.010 0.000 2.352 229 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 229 H C 1.504 176.820 175.328 -0.019 0.000 1.097 229 H CA 1.887 57.930 56.048 -0.009 0.000 1.311 229 H CB -0.342 29.419 29.762 -0.001 0.000 1.377 229 H HN 0.653 nan 8.280 nan 0.000 0.504 230 D N 0.224 120.677 120.400 0.088 0.000 2.117 230 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 230 D C 2.372 178.670 176.300 -0.004 0.000 0.987 230 D CA 1.681 55.701 54.000 0.033 0.000 0.829 230 D CB -0.262 40.544 40.800 0.011 0.000 0.961 230 D HN 0.442 nan 8.370 nan 0.000 0.460 231 S N 0.343 116.024 115.700 -0.031 0.000 2.387 231 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 231 S C 2.034 176.590 174.600 -0.073 0.000 1.026 231 S CA 0.327 58.482 58.200 -0.074 0.000 0.972 231 S CB -0.514 62.621 63.200 -0.108 0.000 0.814 231 S HN 0.173 nan 8.310 nan 0.000 0.477 232 L N 1.578 122.779 121.223 -0.036 0.000 2.042 232 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 232 L C 2.273 179.135 176.870 -0.013 0.000 1.076 232 L CA 1.555 56.382 54.840 -0.023 0.000 0.749 232 L CB -0.655 41.416 42.059 0.020 0.000 0.893 232 L HN 0.356 nan 8.230 nan 0.000 0.432 233 L N -0.865 120.360 121.223 0.003 0.000 2.017 233 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 233 L C 2.545 179.411 176.870 -0.006 0.000 1.073 233 L CA 1.607 56.452 54.840 0.007 0.000 0.745 233 L CB -0.738 41.328 42.059 0.012 0.000 0.894 233 L HN 0.332 nan 8.230 nan 0.000 0.432 234 E N 0.271 120.457 120.200 -0.023 0.000 2.058 234 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 234 E C 2.294 178.875 176.600 -0.033 0.000 0.997 234 E CA 1.273 57.656 56.400 -0.029 0.000 0.801 234 E CB -0.181 29.484 29.700 -0.058 0.000 0.746 234 E HN 0.506 nan 8.360 nan 0.000 0.450 235 A N 1.180 123.952 122.820 -0.081 0.000 1.877 235 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 235 A C 2.465 180.035 177.584 -0.024 0.000 1.186 235 A CA 1.735 53.706 52.037 -0.109 0.000 0.620 235 A CB -1.195 17.691 19.000 -0.190 0.000 0.822 235 A HN 0.366 nan 8.150 nan 0.000 0.443 236 G N -0.958 107.835 108.800 -0.010 0.000 2.440 236 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 236 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 236 G C 1.616 176.504 174.900 -0.021 0.000 1.154 236 G CA 1.383 46.509 45.100 0.044 0.000 0.767 236 G HN 0.542 nan 8.290 nan 0.000 0.552 237 Q N -0.266 119.521 119.800 -0.023 0.000 2.124 237 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 237 Q C 2.027 177.986 176.000 -0.069 0.000 0.977 237 Q CA 1.191 56.952 55.803 -0.070 0.000 0.850 237 Q CB -0.559 28.162 28.738 -0.028 0.000 0.901 237 Q HN 0.452 nan 8.270 nan 0.000 0.429 238 F N -0.103 119.752 119.950 -0.158 0.000 2.075 238 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 238 F C 1.643 177.317 175.800 -0.210 0.000 1.113 238 F CA 1.350 59.249 58.000 -0.169 0.000 1.218 238 F CB -0.191 38.719 39.000 -0.151 0.000 0.984 238 F HN 0.109 nan 8.300 nan 0.000 0.472 239 I N 0.736 121.327 120.570 0.035 0.000 2.286 239 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 239 I C 2.717 178.683 176.117 -0.251 0.000 1.115 239 I CA 1.458 62.734 61.300 -0.039 0.000 1.392 239 I CB -2.316 35.775 38.000 0.153 0.000 1.065 239 I HN 0.247 nan 8.210 nan 0.000 0.418 240 A N 0.321 122.834 122.820 -0.511 0.000 1.902 240 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 240 A C 2.458 179.773 177.584 -0.447 0.000 1.181 240 A CA 2.274 53.785 52.037 -0.877 0.000 0.623 240 A CB -1.014 17.297 19.000 -1.150 0.000 0.818 240 A HN 0.399 nan 8.150 nan 0.000 0.443 241 T N 0.422 114.761 114.554 -0.358 0.000 2.777 241 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 241 T C 1.828 176.359 174.700 -0.282 0.000 1.040 241 T CA 1.408 63.334 62.100 -0.290 0.000 1.141 241 T CB -0.379 68.318 68.868 -0.285 0.000 0.868 241 T HN 0.361 nan 8.240 nan 0.000 0.444 242 L N 0.680 121.686 121.223 -0.362 0.000 2.012 242 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 242 L C 2.739 179.507 176.870 -0.169 0.000 1.073 242 L CA 1.570 56.221 54.840 -0.315 0.000 0.748 242 L CB -0.511 41.280 42.059 -0.447 0.000 0.891 242 L HN 0.324 nan 8.230 nan 0.000 0.431 243 E N -0.370 119.742 120.200 -0.148 0.000 2.107 243 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 243 E C 1.864 178.432 176.600 -0.054 0.000 0.982 243 E CA 0.691 57.048 56.400 -0.071 0.000 0.809 243 E CB -0.041 29.659 29.700 -0.001 0.000 0.756 243 E HN 0.479 nan 8.360 nan 0.000 0.459 244 N N 0.869 119.523 118.700 -0.076 0.000 2.270 244 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 244 N C 1.810 177.292 175.510 -0.046 0.000 1.016 244 N CA 0.657 53.679 53.050 -0.046 0.000 0.870 244 N CB -0.055 38.399 38.487 -0.055 0.000 0.979 244 N HN -0.002 nan 8.380 nan 0.000 0.431 245 R N 1.612 122.070 120.500 -0.069 0.000 2.062 245 R HA 0.061 4.401 4.340 -0.000 0.000 0.229 245 R C 1.889 178.172 176.300 -0.028 0.000 1.128 245 R CA 1.497 57.564 56.100 -0.054 0.000 0.960 245 R CB -0.364 29.890 30.300 -0.077 0.000 0.855 245 R HN 0.291 nan 8.270 nan 0.000 0.432 246 Q N -1.382 118.402 119.800 -0.026 0.000 2.212 246 Q HA 0.167 4.507 4.340 -0.000 0.000 0.199 246 Q C 0.779 176.792 176.000 0.022 0.000 0.950 246 Q CA 0.780 56.585 55.803 0.004 0.000 0.863 246 Q CB 0.354 29.101 28.738 0.015 0.000 0.944 246 Q HN 0.601 nan 8.270 nan 0.000 0.465 247 G N 0.952 109.761 108.800 0.014 0.000 2.179 247 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 247 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 247 G C -0.118 174.823 174.900 0.067 0.000 1.010 247 G CA 0.356 45.478 45.100 0.036 0.000 0.736 247 G HN 0.182 nan 8.290 nan 0.000 0.513 248 L N -1.548 119.690 121.223 0.026 0.000 2.256 248 L HA 0.704 5.044 4.340 -0.000 0.000 0.261 248 L C 0.376 177.129 176.870 -0.195 0.000 1.022 248 L CA -1.271 53.592 54.840 0.038 0.000 0.828 248 L CB 1.633 43.768 42.059 0.126 0.000 1.374 248 L HN -0.078 nan 8.230 nan 0.000 0.436 249 K N 0.517 120.717 120.400 -0.333 0.000 2.182 249 K HA 0.528 4.848 4.320 -0.000 0.000 0.262 249 K C -1.203 175.378 176.600 -0.032 0.000 0.957 249 K CA -0.726 55.371 56.287 -0.317 0.000 0.842 249 K CB 2.414 34.488 32.500 -0.710 0.000 1.099 249 K HN 0.195 nan 8.250 nan 0.000 0.438 250 V N 2.141 122.082 119.914 0.045 0.000 2.498 250 V HA 0.187 4.307 4.120 -0.000 0.000 0.279 250 V C 0.550 176.697 176.094 0.088 0.000 1.048 250 V CA -0.085 62.304 62.300 0.147 0.000 0.967 250 V CB 0.830 32.796 31.823 0.239 0.000 0.988 250 V HN 1.045 nan 8.190 nan 0.000 0.473 251 A N 3.206 126.084 122.820 0.098 0.000 2.610 251 A HA -0.214 4.106 4.320 -0.000 0.000 0.299 251 A C 0.476 178.024 177.584 -0.060 0.000 1.487 251 A CA 0.655 52.693 52.037 0.003 0.000 0.743 251 A CB -1.811 17.104 19.000 -0.141 0.000 1.070 251 A HN 1.472 nan 8.150 nan 0.000 0.439 252 C N 1.093 120.386 119.300 -0.013 0.000 2.281 252 C HA 0.627 5.087 4.460 -0.000 0.000 0.336 252 C C -0.225 174.681 174.990 -0.139 0.000 1.217 252 C CA -1.438 57.574 59.018 -0.010 0.000 1.730 252 C CB -0.037 27.705 27.740 0.004 0.000 2.338 252 C HN 0.523 nan 8.230 nan 0.000 0.521 253 P HA -0.098 nan 4.420 nan 0.000 0.216 253 P C 1.125 178.068 177.300 -0.595 0.000 1.150 253 P CA 1.537 64.288 63.100 -0.582 0.000 0.837 253 P CB 0.248 31.228 31.700 -1.201 0.000 0.786 254 E N -0.497 119.327 120.200 -0.627 0.000 2.072 254 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 254 E C 2.028 178.535 176.600 -0.156 0.000 0.985 254 E CA 0.987 57.137 56.400 -0.418 0.000 0.801 254 E CB -0.600 28.960 29.700 -0.234 0.000 0.750 254 E HN 0.402 nan 8.360 nan 0.000 0.452 255 E N 0.752 120.889 120.200 -0.105 0.000 2.038 255 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 255 E C 1.992 178.583 176.600 -0.014 0.000 1.000 255 E CA 1.311 57.701 56.400 -0.016 0.000 0.803 255 E CB -0.142 29.578 29.700 0.034 0.000 0.750 255 E HN 0.240 nan 8.360 nan 0.000 0.448 256 I N 1.083 121.609 120.570 -0.073 0.000 2.226 256 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 256 I C 2.636 178.636 176.117 -0.195 0.000 1.100 256 I CA 0.966 62.191 61.300 -0.124 0.000 1.374 256 I CB -0.402 37.530 38.000 -0.113 0.000 1.057 256 I HN 0.225 nan 8.210 nan 0.000 0.413 257 A N 0.301 123.065 122.820 -0.093 0.000 1.908 257 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 257 A C 2.312 179.911 177.584 0.025 0.000 1.181 257 A CA 1.823 53.880 52.037 0.035 0.000 0.627 257 A CB -1.003 18.136 19.000 0.232 0.000 0.818 257 A HN 0.548 nan 8.150 nan 0.000 0.445 258 Y N 0.386 120.630 120.300 -0.093 0.000 2.220 258 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 258 Y C 2.415 178.244 175.900 -0.119 0.000 1.129 258 Y CA 1.700 59.756 58.100 -0.075 0.000 1.161 258 Y CB -0.325 38.091 38.460 -0.074 0.000 0.997 258 Y HN 0.249 nan 8.280 nan 0.000 0.522 259 R N -0.328 120.039 120.500 -0.222 0.000 2.120 259 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 259 R C 1.764 177.846 176.300 -0.365 0.000 1.123 259 R CA 1.341 57.251 56.100 -0.316 0.000 0.975 259 R CB -0.133 30.063 30.300 -0.172 0.000 0.866 259 R HN 0.402 nan 8.270 nan 0.000 0.446 260 Q N 0.399 119.914 119.800 -0.475 0.000 2.403 260 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 260 Q C 0.079 175.786 176.000 -0.488 0.000 0.932 260 Q CA 0.333 55.743 55.803 -0.654 0.000 0.945 260 Q CB 0.505 28.380 28.738 -1.438 0.000 1.045 260 Q HN 0.263 nan 8.270 nan 0.000 0.511 261 K N -1.285 118.938 120.400 -0.295 0.000 3.339 261 K HA -0.153 4.167 4.320 -0.000 0.000 0.299 261 K C 0.074 176.772 176.600 0.165 0.000 1.270 261 K CA 0.570 56.808 56.287 -0.083 0.000 0.875 261 K CB -1.549 30.909 32.500 -0.070 0.000 1.298 261 K HN 0.232 nan 8.250 nan 0.000 0.485 262 W N 0.942 122.256 121.300 0.023 0.000 2.658 262 W HA 0.220 4.880 4.660 -0.000 0.000 0.263 262 W C 1.315 177.884 176.519 0.083 0.000 1.274 262 W CA 0.566 57.941 57.345 0.050 0.000 1.343 262 W CB -0.133 29.360 29.460 0.054 0.000 1.106 262 W HN 0.261 nan 8.180 nan 0.000 0.615 263 I N -1.084 119.675 120.570 0.315 0.000 2.865 263 I HA 0.443 4.612 4.170 -0.000 0.000 0.302 263 I C -0.507 175.770 176.117 0.267 0.000 1.140 263 I CA -1.221 60.234 61.300 0.259 0.000 1.021 263 I CB 2.108 40.262 38.000 0.257 0.000 1.233 263 I HN -0.293 nan 8.210 nan 0.000 0.427 264 D N 3.811 124.341 120.400 0.216 0.000 2.478 264 D HA 0.547 5.187 4.640 -0.000 0.000 0.263 264 D C 1.111 177.538 176.300 0.212 0.000 1.153 264 D CA -0.297 53.843 54.000 0.233 0.000 1.038 264 D CB 1.231 42.118 40.800 0.145 0.000 1.120 264 D HN 0.689 nan 8.370 nan 0.000 0.564 265 A N 0.066 123.013 122.820 0.213 0.000 1.908 265 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 265 A C 2.161 179.738 177.584 -0.011 0.000 1.181 265 A CA 2.774 54.842 52.037 0.051 0.000 0.627 265 A CB -1.473 17.583 19.000 0.093 0.000 0.818 265 A HN 0.699 nan 8.150 nan 0.000 0.445 266 A N -0.975 121.865 122.820 0.033 0.000 1.902 266 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 266 A C 2.127 179.725 177.584 0.023 0.000 1.181 266 A CA 1.706 53.756 52.037 0.022 0.000 0.623 266 A CB -0.600 18.421 19.000 0.034 0.000 0.818 266 A HN 0.647 nan 8.150 nan 0.000 0.443 267 Q N -1.188 118.641 119.800 0.048 0.000 2.084 267 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 267 Q C 2.068 178.094 176.000 0.043 0.000 0.978 267 Q CA 1.482 57.324 55.803 0.065 0.000 0.844 267 Q CB -0.302 28.499 28.738 0.105 0.000 0.898 267 Q HN 0.583 nan 8.270 nan 0.000 0.426 268 L N 0.956 122.169 121.223 -0.017 0.000 2.056 268 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 268 L C 2.043 178.869 176.870 -0.073 0.000 1.078 268 L CA 1.863 56.648 54.840 -0.091 0.000 0.749 268 L CB -0.353 41.506 42.059 -0.333 0.000 0.901 268 L HN 0.164 nan 8.230 nan 0.000 0.433 269 E N -0.748 119.407 120.200 -0.075 0.000 2.204 269 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 269 E C 2.018 178.614 176.600 -0.007 0.000 0.990 269 E CA 1.075 57.445 56.400 -0.051 0.000 0.821 269 E CB 0.073 29.746 29.700 -0.045 0.000 0.750 269 E HN 0.483 nan 8.360 nan 0.000 0.477 270 K N -0.132 120.276 120.400 0.013 0.000 2.155 270 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 270 K C 2.026 178.661 176.600 0.059 0.000 1.052 270 K CA 0.606 56.914 56.287 0.036 0.000 0.948 270 K CB 0.091 32.617 32.500 0.043 0.000 0.728 270 K HN 0.160 nan 8.250 nan 0.000 0.448 271 L N 0.239 121.508 121.223 0.076 0.000 2.093 271 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 271 L C 2.465 179.404 176.870 0.115 0.000 1.085 271 L CA 1.042 55.957 54.840 0.125 0.000 0.755 271 L CB -0.475 41.681 42.059 0.162 0.000 0.904 271 L HN 0.208 nan 8.230 nan 0.000 0.435 272 A N -0.062 122.800 122.820 0.071 0.000 1.929 272 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 272 A C 2.566 180.191 177.584 0.068 0.000 1.176 272 A CA 1.273 53.354 52.037 0.072 0.000 0.628 272 A CB -0.540 18.472 19.000 0.019 0.000 0.816 272 A HN 0.362 nan 8.150 nan 0.000 0.444 273 A N 0.929 123.778 122.820 0.049 0.000 1.870 273 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 273 A C 0.333 177.945 177.584 0.047 0.000 1.224 273 A CA 2.242 54.303 52.037 0.040 0.000 0.650 273 A CB -1.990 17.030 19.000 0.033 0.000 0.836 273 A HN 0.476 nan 8.150 nan 0.000 0.454 274 P HA -0.077 nan 4.420 nan 0.000 0.220 274 P C 1.054 178.389 177.300 0.057 0.000 1.148 274 P CA 0.952 64.082 63.100 0.050 0.000 0.803 274 P CB -0.165 31.568 31.700 0.055 0.000 0.782 275 L N -1.696 119.576 121.223 0.081 0.000 2.592 275 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 275 L C 2.313 179.238 176.870 0.092 0.000 1.127 275 L CA 0.207 55.105 54.840 0.098 0.000 0.884 275 L CB -0.736 41.421 42.059 0.164 0.000 1.065 275 L HN -0.125 nan 8.230 nan 0.000 0.457 276 A N 0.651 123.512 122.820 0.069 0.000 1.986 276 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 276 A C 2.110 179.724 177.584 0.049 0.000 1.171 276 A CA 1.481 53.551 52.037 0.055 0.000 0.640 276 A CB -0.218 18.805 19.000 0.038 0.000 0.811 276 A HN 0.265 nan 8.150 nan 0.000 0.451 277 K N 0.188 120.614 120.400 0.044 0.000 2.487 277 K HA -0.006 4.314 4.320 -0.000 0.000 0.192 277 K C -0.112 176.512 176.600 0.040 0.000 1.027 277 K CA 0.620 56.928 56.287 0.035 0.000 1.054 277 K CB -0.433 32.082 32.500 0.026 0.000 0.824 277 K HN 0.876 nan 8.250 nan 0.000 0.510 278 N N -2.295 116.439 118.700 0.057 0.000 2.577 278 N HA 0.242 4.981 4.740 -0.000 0.000 0.285 278 N C 1.080 176.643 175.510 0.088 0.000 1.309 278 N CA -0.427 52.660 53.050 0.061 0.000 0.798 278 N CB 0.373 38.894 38.487 0.057 0.000 1.463 278 N HN -0.185 nan 8.380 nan 0.000 0.518 279 G N -0.498 108.352 108.800 0.083 0.000 2.476 279 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 279 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 279 G C 0.966 175.955 174.900 0.149 0.000 1.164 279 G CA 0.923 46.079 45.100 0.093 0.000 0.768 279 G HN 0.644 nan 8.290 nan 0.000 0.560 280 Y N 1.670 121.999 120.300 0.049 0.000 2.224 280 Y HA -0.051 4.499 4.550 -0.000 0.000 0.289 280 Y C 2.825 178.805 175.900 0.133 0.000 1.146 280 Y CA 1.492 59.646 58.100 0.089 0.000 1.182 280 Y CB -0.196 38.300 38.460 0.061 0.000 0.983 280 Y HN 0.174 nan 8.280 nan 0.000 0.524 281 G N -0.766 108.208 108.800 0.291 0.000 2.402 281 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 281 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 281 G C 1.355 176.319 174.900 0.107 0.000 1.162 281 G CA 0.797 46.012 45.100 0.192 0.000 0.777 281 G HN 0.433 nan 8.290 nan 0.000 0.539 282 Q N -0.983 118.877 119.800 0.099 0.000 2.170 282 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 282 Q C 2.157 178.187 176.000 0.051 0.000 0.976 282 Q CA 1.420 57.259 55.803 0.061 0.000 0.858 282 Q CB -0.316 28.460 28.738 0.062 0.000 0.907 282 Q HN 0.664 nan 8.270 nan 0.000 0.433 283 Y N 0.886 121.151 120.300 -0.057 0.000 2.200 283 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 283 Y C 1.666 177.495 175.900 -0.119 0.000 1.137 283 Y CA 1.220 59.256 58.100 -0.106 0.000 1.163 283 Y CB -0.085 38.266 38.460 -0.182 0.000 0.988 283 Y HN -0.001 nan 8.280 nan 0.000 0.518 284 L N 0.211 121.344 121.223 -0.150 0.000 2.012 284 L HA -0.278 4.061 4.340 -0.000 0.000 0.210 284 L C 2.459 179.183 176.870 -0.244 0.000 1.073 284 L CA 1.857 56.559 54.840 -0.230 0.000 0.748 284 L CB -0.670 41.351 42.059 -0.065 0.000 0.891 284 L HN 0.178 nan 8.230 nan 0.000 0.431 285 K N 0.017 120.332 120.400 -0.143 0.000 2.032 285 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 285 K C 2.222 178.728 176.600 -0.155 0.000 1.048 285 K CA 1.494 57.705 56.287 -0.126 0.000 0.927 285 K CB -0.273 32.190 32.500 -0.062 0.000 0.712 285 K HN 0.193 nan 8.250 nan 0.000 0.441 286 R N 1.301 121.702 120.500 -0.166 0.000 2.159 286 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 286 R C 1.952 178.125 176.300 -0.213 0.000 1.131 286 R CA 0.864 56.867 56.100 -0.162 0.000 0.982 286 R CB -0.087 30.139 30.300 -0.123 0.000 0.868 286 R HN 0.167 nan 8.270 nan 0.000 0.453 287 L N 0.582 121.615 121.223 -0.316 0.000 2.465 287 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 287 L C 1.873 178.647 176.870 -0.161 0.000 1.145 287 L CA 0.587 55.263 54.840 -0.274 0.000 0.834 287 L CB -0.165 41.678 42.059 -0.361 0.000 0.944 287 L HN 0.327 nan 8.230 nan 0.000 0.451 288 L N -0.504 120.602 121.223 -0.194 0.000 2.217 288 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 288 L C 2.419 179.264 176.870 -0.043 0.000 1.107 288 L CA 1.659 56.417 54.840 -0.136 0.000 0.783 288 L CB -0.419 41.547 42.059 -0.155 0.000 0.919 288 L HN 0.375 nan 8.230 nan 0.000 0.442 289 T N -5.129 109.390 114.554 -0.059 0.000 2.990 289 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 289 T C 0.677 175.351 174.700 -0.042 0.000 1.041 289 T CA -0.308 61.770 62.100 -0.038 0.000 1.010 289 T CB 0.232 69.078 68.868 -0.038 0.000 1.003 289 T HN 0.122 nan 8.240 nan 0.000 0.499 290 E N 1.791 121.953 120.200 -0.064 0.000 2.249 290 E HA 0.319 4.669 4.350 -0.000 0.000 0.280 290 E C -0.956 175.580 176.600 -0.108 0.000 1.016 290 E CA -0.392 55.960 56.400 -0.080 0.000 0.830 290 E CB 0.965 30.611 29.700 -0.090 0.000 1.081 290 E HN 0.110 nan 8.360 nan 0.000 0.395 291 T N 3.333 117.795 114.554 -0.154 0.000 2.729 291 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 291 T C -0.488 173.945 174.700 -0.445 0.000 0.928 291 T CA -0.442 61.496 62.100 -0.270 0.000 1.045 291 T CB 0.629 69.321 68.868 -0.294 0.000 0.902 291 T HN 0.162 nan 8.240 nan 0.000 0.500 292 V N 5.524 125.216 119.914 -0.370 0.000 2.357 292 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 292 V C -0.441 175.460 176.094 -0.321 0.000 1.018 292 V CA -1.010 61.096 62.300 -0.322 0.000 0.841 292 V CB 0.231 31.984 31.823 -0.117 0.000 0.991 292 V HN 0.795 nan 8.190 nan 0.000 0.437 293 Y N 0.000 120.313 120.300 0.022 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 293 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758