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 1t09_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKKISGGSV VEMQGDEMTR IIWELIKEKL IFPYVELDLH SYDLGIENRD DATA SEQUENCE ATNDQVTKDA AEAIKKHNVG VKCATITPDE KRVEEFKLKQ MWKSPNGTIR DATA SEQUENCE NILGGTVFRE AIICKNIPRL VSGWVKPIII GRHAYGDQYR ATDFVVPGPG DATA SEQUENCE KVEITYTPSD GTQKVTYLVH NFEEGGGVAM GMYNQDKSIE DFAHSSFQMA DATA SEQUENCE LSKGWPLYLS TKNTILKKYD GRFKDIFQEI YDKQYKSQFE AQKIWYEHRL DATA SEQUENCE IDDMVAQAMK SEGGFIWACK NYDGDVQSDS VAQGYGSLGM MTSVLVCPDG DATA SEQUENCE KTVEAEAAHG TVTRHYRMYQ KGQETSTNPI ASIFAWTRGL AHRAKLDNNK DATA SEQUENCE ELAFFANALE EVSIETIEAG FMTKDLAACI KGLPNVQRSD YLNTFEFMDK DATA SEQUENCE LGENLKIKLA QAKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 S N 0.475 116.184 115.700 0.015 0.000 3.096 2 S HA 0.373 4.841 4.470 -0.003 0.000 0.169 2 S C 0.831 175.426 174.600 -0.009 0.000 0.736 2 S CA 0.662 58.860 58.200 -0.002 0.000 0.976 2 S CB -0.072 63.125 63.200 -0.004 0.000 0.705 2 S HN 0.914 nan 8.310 nan 0.000 0.666 3 K N 1.917 122.311 120.400 -0.010 0.000 2.382 3 K HA 0.109 4.427 4.320 -0.003 0.000 0.275 3 K C -0.729 175.865 176.600 -0.010 0.000 1.009 3 K CA 0.104 56.381 56.287 -0.017 0.000 0.970 3 K CB 0.340 32.830 32.500 -0.016 0.000 0.934 3 K HN 0.286 nan 8.250 nan 0.000 0.479 4 K N 3.481 123.866 120.400 -0.025 0.000 2.087 4 K HA 0.284 4.602 4.320 -0.003 0.000 0.255 4 K C 0.113 176.697 176.600 -0.027 0.000 0.988 4 K CA -0.734 55.539 56.287 -0.024 0.000 0.915 4 K CB 0.895 33.360 32.500 -0.058 0.000 1.043 4 K HN 0.518 nan 8.250 nan 0.000 0.457 5 I N 1.431 121.981 120.570 -0.033 0.000 2.683 5 I HA -0.101 4.067 4.170 -0.003 0.000 0.286 5 I C 0.736 176.826 176.117 -0.046 0.000 1.175 5 I CA 0.375 61.653 61.300 -0.037 0.000 1.429 5 I CB 0.843 38.806 38.000 -0.061 0.000 1.371 5 I HN 0.507 nan 8.210 nan 0.000 0.569 6 S N 5.938 121.623 115.700 -0.024 0.000 3.036 6 S HA 0.338 4.806 4.470 -0.003 0.000 0.301 6 S C 0.378 174.975 174.600 -0.004 0.000 1.205 6 S CA -0.695 57.493 58.200 -0.020 0.000 0.999 6 S CB -0.506 62.686 63.200 -0.014 0.000 1.337 6 S HN 0.783 nan 8.310 nan 0.000 0.515 7 G N 2.748 111.545 108.800 -0.005 0.000 2.634 7 G HA2 0.528 4.486 3.960 -0.003 0.000 0.255 7 G HA3 0.528 4.486 3.960 -0.003 0.000 0.255 7 G C 0.645 175.565 174.900 0.035 0.000 1.205 7 G CA -0.254 44.862 45.100 0.026 0.000 0.884 7 G HN 0.761 nan 8.290 nan 0.000 0.549 8 G N -1.071 107.762 108.800 0.056 0.000 3.182 8 G HA2 0.391 4.349 3.960 -0.003 0.000 0.167 8 G HA3 0.391 4.349 3.960 -0.003 0.000 0.167 8 G C 0.290 175.235 174.900 0.074 0.000 1.537 8 G CA 0.479 45.615 45.100 0.059 0.000 1.046 8 G HN 0.947 nan 8.290 nan 0.000 0.580 9 S N -0.598 115.165 115.700 0.106 0.000 2.430 9 S HA 0.527 4.995 4.470 -0.003 0.000 0.289 9 S C -0.785 173.907 174.600 0.152 0.000 1.143 9 S CA -0.538 57.742 58.200 0.133 0.000 1.067 9 S CB 0.445 63.760 63.200 0.192 0.000 0.964 9 S HN 0.374 nan 8.310 nan 0.000 0.485 10 V N 6.065 126.077 119.914 0.163 0.000 2.531 10 V HA 0.401 4.519 4.120 -0.003 0.000 0.301 10 V C -0.407 175.810 176.094 0.204 0.000 1.034 10 V CA -0.829 61.571 62.300 0.168 0.000 0.865 10 V CB 2.080 34.002 31.823 0.165 0.000 0.995 10 V HN 0.739 nan 8.190 nan 0.000 0.424 11 V N 4.646 124.669 119.914 0.181 0.000 2.408 11 V HA 0.326 4.444 4.120 -0.003 0.000 0.267 11 V C 0.288 176.474 176.094 0.154 0.000 1.047 11 V CA -0.169 62.265 62.300 0.224 0.000 0.937 11 V CB 1.177 33.102 31.823 0.171 0.000 0.999 11 V HN 0.944 nan 8.190 nan 0.000 0.472 12 E N 5.515 125.850 120.200 0.225 0.000 2.191 12 E HA 0.620 4.968 4.350 -0.003 0.000 0.274 12 E C -1.211 175.531 176.600 0.236 0.000 0.948 12 E CA -0.858 55.668 56.400 0.209 0.000 0.802 12 E CB 1.621 31.531 29.700 0.349 0.000 1.137 12 E HN 0.636 nan 8.360 nan 0.000 0.397 13 M N 3.499 123.176 119.600 0.127 0.000 2.093 13 M HA 0.224 4.702 4.480 -0.003 0.000 0.297 13 M C -0.851 175.330 176.300 -0.198 0.000 0.938 13 M CA -0.460 54.845 55.300 0.009 0.000 0.920 13 M CB 2.038 34.595 32.600 -0.071 0.000 1.517 13 M HN 0.446 nan 8.290 nan 0.000 0.427 14 Q N 0.899 120.633 119.800 -0.110 0.000 2.373 14 Q HA 0.566 4.904 4.340 -0.003 0.000 0.255 14 Q C 0.506 176.329 176.000 -0.295 0.000 0.980 14 Q CA 0.154 55.815 55.803 -0.237 0.000 0.882 14 Q CB 1.320 30.043 28.738 -0.025 0.000 1.249 14 Q HN 0.861 nan 8.270 nan 0.000 0.438 15 G N 0.975 109.556 108.800 -0.364 0.000 3.234 15 G HA2 0.347 4.305 3.960 -0.003 0.000 0.159 15 G HA3 0.347 4.305 3.960 -0.003 0.000 0.159 15 G C -0.962 173.815 174.900 -0.205 0.000 1.175 15 G CA -0.437 44.491 45.100 -0.286 0.000 0.900 15 G HN 0.562 nan 8.290 nan 0.000 0.621 16 D N -0.469 119.809 120.400 -0.202 0.000 2.497 16 D HA 0.381 5.019 4.640 -0.003 0.000 0.243 16 D C 0.218 176.364 176.300 -0.257 0.000 1.039 16 D CA -0.259 53.612 54.000 -0.214 0.000 1.052 16 D CB 1.992 42.661 40.800 -0.218 0.000 1.344 16 D HN 0.582 nan 8.370 nan 0.000 0.553 17 E N -0.549 119.374 120.200 -0.462 0.000 3.521 17 E HA -0.357 3.991 4.350 -0.003 0.000 0.371 17 E C 1.146 177.505 176.600 -0.402 0.000 1.564 17 E CA 1.208 57.045 56.400 -0.938 0.000 1.834 17 E CB -0.675 28.610 29.700 -0.692 0.000 1.742 17 E HN 0.345 nan 8.360 nan 0.000 0.445 18 M N 1.064 120.608 119.600 -0.093 0.000 2.080 18 M HA -0.150 4.328 4.480 -0.003 0.000 0.260 18 M C 2.465 178.774 176.300 0.016 0.000 1.068 18 M CA 2.964 58.318 55.300 0.090 0.000 1.109 18 M CB -0.698 31.965 32.600 0.105 0.000 1.342 18 M HN 0.633 nan 8.290 nan 0.000 0.405 19 T N -2.058 112.499 114.554 0.006 0.000 2.759 19 T HA -0.217 4.131 4.350 -0.003 0.000 0.269 19 T C 2.039 176.802 174.700 0.106 0.000 1.042 19 T CA 1.582 63.728 62.100 0.077 0.000 1.140 19 T CB -0.694 68.221 68.868 0.078 0.000 0.864 19 T HN 0.494 nan 8.240 nan 0.000 0.455 20 R N 0.399 120.908 120.500 0.015 0.000 2.105 20 R HA -0.081 4.257 4.340 -0.003 0.000 0.239 20 R C 2.204 178.593 176.300 0.149 0.000 1.135 20 R CA 1.396 57.527 56.100 0.051 0.000 0.967 20 R CB -0.336 29.953 30.300 -0.017 0.000 0.861 20 R HN 0.372 nan 8.270 nan 0.000 0.442 21 I N 1.398 122.021 120.570 0.089 0.000 2.163 21 I HA -0.263 3.905 4.170 -0.003 0.000 0.240 21 I C 2.481 178.627 176.117 0.048 0.000 1.081 21 I CA 1.227 62.557 61.300 0.051 0.000 1.353 21 I CB -1.120 36.817 38.000 -0.106 0.000 1.054 21 I HN 0.299 nan 8.210 nan 0.000 0.407 22 I N -2.217 118.376 120.570 0.038 0.000 2.614 22 I HA -0.247 3.922 4.170 -0.003 0.000 0.258 22 I C 2.551 178.746 176.117 0.130 0.000 1.189 22 I CA 1.164 62.484 61.300 0.034 0.000 1.462 22 I CB -0.608 37.423 38.000 0.053 0.000 1.092 22 I HN 0.299 nan 8.210 nan 0.000 0.442 23 W N 2.666 123.981 121.300 0.025 0.000 2.379 23 W HA -0.145 4.513 4.660 -0.003 0.000 0.307 23 W C 2.273 178.790 176.519 -0.002 0.000 1.200 23 W CA 1.482 58.871 57.345 0.075 0.000 1.297 23 W CB 0.019 29.551 29.460 0.121 0.000 1.140 23 W HN 0.215 nan 8.180 nan 0.000 0.507 24 E N 0.706 121.018 120.200 0.186 0.000 2.106 24 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 24 E C 2.281 178.826 176.600 -0.090 0.000 0.984 24 E CA 1.061 57.485 56.400 0.041 0.000 0.806 24 E CB -0.849 28.922 29.700 0.119 0.000 0.750 24 E HN 0.413 nan 8.360 nan 0.000 0.458 25 L N 0.432 121.623 121.223 -0.053 0.000 2.017 25 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 25 L C 2.541 179.298 176.870 -0.188 0.000 1.073 25 L CA 0.984 55.777 54.840 -0.078 0.000 0.745 25 L CB -0.443 41.580 42.059 -0.060 0.000 0.894 25 L HN 0.090 nan 8.230 nan 0.000 0.432 26 I N -0.341 120.072 120.570 -0.261 0.000 2.208 26 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 26 I C 2.611 178.342 176.117 -0.643 0.000 1.097 26 I CA 1.477 62.529 61.300 -0.413 0.000 1.363 26 I CB -0.321 37.372 38.000 -0.511 0.000 1.051 26 I HN 0.232 nan 8.210 nan 0.000 0.413 27 K N 0.319 120.233 120.400 -0.810 0.000 2.025 27 K HA -0.157 4.161 4.320 -0.003 0.000 0.207 27 K C 2.108 178.210 176.600 -0.829 0.000 1.049 27 K CA 1.183 56.776 56.287 -1.157 0.000 0.933 27 K CB -0.110 31.655 32.500 -1.226 0.000 0.714 27 K HN 0.263 nan 8.250 nan 0.000 0.438 28 E N 1.091 121.043 120.200 -0.414 0.000 2.028 28 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 28 E C 1.802 178.318 176.600 -0.140 0.000 0.988 28 E CA 1.403 57.705 56.400 -0.165 0.000 0.799 28 E CB -0.078 29.590 29.700 -0.054 0.000 0.755 28 E HN 0.272 nan 8.360 nan 0.000 0.447 29 K N -0.041 120.274 120.400 -0.142 0.000 2.314 29 K HA 0.167 4.486 4.320 -0.003 0.000 0.198 29 K C 1.979 178.551 176.600 -0.047 0.000 1.045 29 K CA 0.336 56.574 56.287 -0.082 0.000 0.988 29 K CB 0.415 32.882 32.500 -0.054 0.000 0.783 29 K HN 0.042 nan 8.250 nan 0.000 0.484 30 L N -0.393 120.761 121.223 -0.114 0.000 2.803 30 L HA 0.154 4.492 4.340 -0.003 0.000 0.246 30 L C 1.416 178.364 176.870 0.131 0.000 1.100 30 L CA -0.062 54.788 54.840 0.016 0.000 0.919 30 L CB 0.256 42.257 42.059 -0.097 0.000 1.285 30 L HN 0.021 nan 8.230 nan 0.000 0.522 31 I N -0.750 119.712 120.570 -0.179 0.000 3.132 31 I HA 0.011 4.179 4.170 -0.003 0.000 0.255 31 I C 2.313 178.389 176.117 -0.069 0.000 1.118 31 I CA 1.095 62.284 61.300 -0.184 0.000 1.463 31 I CB -1.094 36.517 38.000 -0.649 0.000 1.356 31 I HN 0.076 nan 8.210 nan 0.000 0.463 32 F N 1.819 121.622 119.950 -0.246 0.000 2.250 32 F HA -0.125 4.400 4.527 -0.003 0.000 0.301 32 F C -0.367 175.272 175.800 -0.268 0.000 1.077 32 F CA 0.763 58.627 58.000 -0.225 0.000 1.348 32 F CB -1.500 37.385 39.000 -0.192 0.000 1.040 32 F HN 0.162 nan 8.300 nan 0.000 0.509 33 P HA -0.109 nan 4.420 nan 0.000 0.233 33 P C -0.038 176.832 177.300 -0.716 0.000 1.167 33 P CA 1.491 64.281 63.100 -0.516 0.000 0.770 33 P CB -0.137 31.102 31.700 -0.769 0.000 0.837 34 Y N -3.344 116.900 120.300 -0.092 0.000 2.448 34 Y HA 0.287 4.835 4.550 -0.003 0.000 0.257 34 Y C 0.462 176.186 175.900 -0.293 0.000 1.089 34 Y CA -0.293 57.703 58.100 -0.173 0.000 1.245 34 Y CB 1.005 39.359 38.460 -0.177 0.000 1.282 34 Y HN -0.380 nan 8.280 nan 0.000 0.529 35 V N 1.235 121.056 119.914 -0.156 0.000 2.686 35 V HA 0.330 4.448 4.120 -0.003 0.000 0.306 35 V C -0.807 175.243 176.094 -0.074 0.000 1.065 35 V CA -1.069 61.131 62.300 -0.167 0.000 0.894 35 V CB 2.359 34.006 31.823 -0.293 0.000 1.004 35 V HN -0.062 nan 8.190 nan 0.000 0.424 36 E N 4.294 124.447 120.200 -0.080 0.000 2.175 36 E HA 0.646 4.994 4.350 -0.003 0.000 0.278 36 E C -1.082 175.486 176.600 -0.053 0.000 0.969 36 E CA -0.303 56.038 56.400 -0.097 0.000 0.796 36 E CB 2.295 31.934 29.700 -0.100 0.000 1.104 36 E HN 0.483 nan 8.360 nan 0.000 0.395 37 L N 1.722 122.915 121.223 -0.050 0.000 2.341 37 L HA 0.348 4.687 4.340 -0.003 0.000 0.267 37 L C -0.022 176.817 176.870 -0.053 0.000 1.009 37 L CA -0.862 53.982 54.840 0.005 0.000 0.819 37 L CB 1.749 43.883 42.059 0.125 0.000 1.323 37 L HN 0.232 nan 8.230 nan 0.000 0.425 38 D N 3.531 123.900 120.400 -0.052 0.000 2.563 38 D HA 0.241 4.879 4.640 -0.003 0.000 0.222 38 D C -0.136 176.006 176.300 -0.265 0.000 1.145 38 D CA 0.061 53.975 54.000 -0.144 0.000 1.001 38 D CB 0.588 41.337 40.800 -0.085 0.000 1.049 38 D HN 0.227 nan 8.370 nan 0.000 0.515 39 L N 2.095 123.185 121.223 -0.222 0.000 2.418 39 L HA 0.058 4.396 4.340 -0.003 0.000 0.274 39 L C 0.121 176.774 176.870 -0.363 0.000 1.135 39 L CA -0.022 54.718 54.840 -0.167 0.000 0.870 39 L CB 0.190 42.254 42.059 0.008 0.000 1.154 39 L HN 0.228 nan 8.230 nan 0.000 0.462 40 H N 1.566 120.638 119.070 0.002 0.000 2.700 40 H HA 0.253 4.807 4.556 -0.003 0.000 0.269 40 H C -0.302 175.032 175.328 0.010 0.000 1.222 40 H CA -0.314 55.725 56.048 -0.015 0.000 1.254 40 H CB 0.694 30.515 29.762 0.099 0.000 1.413 40 H HN 0.422 nan 8.280 nan 0.000 0.507 41 S N 2.585 118.222 115.700 -0.105 0.000 2.499 41 S HA 0.322 4.790 4.470 -0.003 0.000 0.279 41 S C -0.752 173.632 174.600 -0.359 0.000 1.219 41 S CA -0.563 57.608 58.200 -0.049 0.000 1.062 41 S CB 0.366 63.581 63.200 0.025 0.000 0.978 41 S HN 0.431 nan 8.310 nan 0.000 0.489 42 Y N 0.874 121.212 120.300 0.062 0.000 2.338 42 Y HA 0.259 4.808 4.550 -0.003 0.000 0.333 42 Y C -0.017 175.875 175.900 -0.013 0.000 0.968 42 Y CA -1.180 56.931 58.100 0.018 0.000 1.123 42 Y CB 1.058 39.520 38.460 0.002 0.000 1.165 42 Y HN 0.493 nan 8.280 nan 0.000 0.452 43 D N 4.486 124.923 120.400 0.061 0.000 2.359 43 D HA 0.120 4.758 4.640 -0.003 0.000 0.250 43 D C 0.137 176.420 176.300 -0.028 0.000 1.264 43 D CA 0.315 54.319 54.000 0.007 0.000 0.911 43 D CB 0.632 41.425 40.800 -0.011 0.000 1.056 43 D HN 0.634 nan 8.370 nan 0.000 0.499 44 L N 3.236 124.421 121.223 -0.064 0.000 2.737 44 L HA 0.273 4.611 4.340 -0.003 0.000 0.236 44 L C 1.357 178.137 176.870 -0.150 0.000 1.219 44 L CA -0.488 54.286 54.840 -0.111 0.000 1.021 44 L CB -0.124 41.861 42.059 -0.124 0.000 1.291 44 L HN 0.295 nan 8.230 nan 0.000 0.470 45 G N -0.039 108.677 108.800 -0.140 0.000 2.441 45 G HA2 0.143 4.101 3.960 -0.003 0.000 0.243 45 G HA3 0.143 4.101 3.960 -0.003 0.000 0.243 45 G C 0.956 175.728 174.900 -0.213 0.000 1.281 45 G CA -0.444 44.556 45.100 -0.167 0.000 0.854 45 G HN 0.078 nan 8.290 nan 0.000 0.560 46 I N 1.430 121.825 120.570 -0.290 0.000 2.145 46 I HA -0.225 3.944 4.170 -0.003 0.000 0.244 46 I C 2.469 178.395 176.117 -0.317 0.000 1.075 46 I CA 1.880 62.961 61.300 -0.364 0.000 1.332 46 I CB -0.296 37.316 38.000 -0.647 0.000 1.033 46 I HN 0.688 nan 8.210 nan 0.000 0.410 47 E N -0.001 120.022 120.200 -0.295 0.000 2.118 47 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 47 E C 2.064 178.597 176.600 -0.112 0.000 0.992 47 E CA 1.640 57.954 56.400 -0.142 0.000 0.804 47 E CB -0.479 29.189 29.700 -0.054 0.000 0.741 47 E HN 0.584 nan 8.360 nan 0.000 0.458 48 N N 0.395 119.019 118.700 -0.127 0.000 2.171 48 N HA -0.077 4.662 4.740 -0.003 0.000 0.184 48 N C 1.533 176.933 175.510 -0.182 0.000 1.021 48 N CA 0.932 53.913 53.050 -0.115 0.000 0.854 48 N CB 0.132 38.566 38.487 -0.088 0.000 0.994 48 N HN -0.011 nan 8.380 nan 0.000 0.426 49 R N -0.197 120.150 120.500 -0.255 0.000 2.105 49 R HA -0.135 4.203 4.340 -0.003 0.000 0.239 49 R C 1.430 177.365 176.300 -0.608 0.000 1.135 49 R CA 1.644 57.496 56.100 -0.413 0.000 0.967 49 R CB -0.339 29.692 30.300 -0.447 0.000 0.861 49 R HN 0.373 nan 8.270 nan 0.000 0.442 50 D N 0.066 120.212 120.400 -0.422 0.000 2.117 50 D HA -0.080 4.558 4.640 -0.003 0.000 0.198 50 D C 1.782 178.018 176.300 -0.107 0.000 0.982 50 D CA 1.339 55.202 54.000 -0.227 0.000 0.828 50 D CB 0.026 40.892 40.800 0.110 0.000 0.967 50 D HN 0.227 nan 8.370 nan 0.000 0.464 51 A N -0.480 122.287 122.820 -0.088 0.000 1.972 51 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 51 A C 2.096 179.641 177.584 -0.064 0.000 1.169 51 A CA 2.138 54.152 52.037 -0.038 0.000 0.635 51 A CB -0.875 18.108 19.000 -0.028 0.000 0.810 51 A HN 0.414 nan 8.150 nan 0.000 0.446 52 T N -3.616 110.856 114.554 -0.138 0.000 3.206 52 T HA 0.162 4.510 4.350 -0.003 0.000 0.253 52 T C 0.293 174.880 174.700 -0.189 0.000 1.042 52 T CA 0.069 62.093 62.100 -0.126 0.000 0.931 52 T CB -0.543 68.257 68.868 -0.115 0.000 1.029 52 T HN 0.429 nan 8.240 nan 0.000 0.564 53 N N 2.468 121.013 118.700 -0.258 0.000 2.716 53 N HA -0.216 4.522 4.740 -0.003 0.000 0.250 53 N C 0.100 175.281 175.510 -0.548 0.000 1.033 53 N CA 1.346 54.200 53.050 -0.327 0.000 0.727 53 N CB -1.419 37.092 38.487 0.041 0.000 0.950 53 N HN 0.764 nan 8.380 nan 0.000 0.541 54 D N -1.414 118.511 120.400 -0.793 0.000 3.012 54 D HA -0.238 4.400 4.640 -0.003 0.000 0.222 54 D C 1.037 177.187 176.300 -0.249 0.000 1.167 54 D CA 1.716 55.379 54.000 -0.561 0.000 0.854 54 D CB -0.528 39.952 40.800 -0.534 0.000 1.107 54 D HN 0.581 nan 8.370 nan 0.000 0.421 55 Q N -0.308 119.384 119.800 -0.181 0.000 2.297 55 Q HA 0.085 4.423 4.340 -0.003 0.000 0.204 55 Q C 1.960 177.921 176.000 -0.065 0.000 0.962 55 Q CA 1.492 57.242 55.803 -0.088 0.000 0.879 55 Q CB -0.101 28.607 28.738 -0.051 0.000 0.947 55 Q HN 0.441 nan 8.270 nan 0.000 0.462 56 V N -0.313 119.556 119.914 -0.076 0.000 2.343 56 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 56 V C 1.674 177.740 176.094 -0.047 0.000 1.051 56 V CA 2.497 64.794 62.300 -0.005 0.000 1.036 56 V CB -0.605 31.212 31.823 -0.010 0.000 0.654 56 V HN 0.542 nan 8.190 nan 0.000 0.451 57 T N 0.038 114.529 114.554 -0.104 0.000 2.684 57 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 57 T C 1.846 176.469 174.700 -0.127 0.000 1.036 57 T CA 2.054 64.083 62.100 -0.118 0.000 1.148 57 T CB -0.273 68.524 68.868 -0.118 0.000 0.863 57 T HN 0.530 nan 8.240 nan 0.000 0.436 58 K N 0.729 121.068 120.400 -0.103 0.000 2.097 58 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 58 K C 2.073 178.596 176.600 -0.127 0.000 1.050 58 K CA 1.343 57.574 56.287 -0.093 0.000 0.938 58 K CB -0.156 32.310 32.500 -0.056 0.000 0.718 58 K HN 0.217 nan 8.250 nan 0.000 0.442 59 D N 0.781 121.104 120.400 -0.129 0.000 2.178 59 D HA -0.108 4.530 4.640 -0.003 0.000 0.201 59 D C 1.762 177.770 176.300 -0.486 0.000 0.980 59 D CA 1.118 55.022 54.000 -0.161 0.000 0.842 59 D CB -0.097 40.715 40.800 0.020 0.000 0.948 59 D HN 0.210 nan 8.370 nan 0.000 0.472 60 A N 0.766 123.201 122.820 -0.643 0.000 1.898 60 A HA 0.027 4.345 4.320 -0.003 0.000 0.216 60 A C 2.282 179.609 177.584 -0.428 0.000 1.181 60 A CA 1.924 53.434 52.037 -0.880 0.000 0.620 60 A CB -0.751 17.938 19.000 -0.517 0.000 0.819 60 A HN 0.218 nan 8.150 nan 0.000 0.442 61 A N -0.105 122.559 122.820 -0.261 0.000 1.877 61 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 61 A C 2.051 179.548 177.584 -0.143 0.000 1.186 61 A CA 1.883 53.824 52.037 -0.159 0.000 0.620 61 A CB -0.619 18.314 19.000 -0.113 0.000 0.822 61 A HN 0.690 nan 8.150 nan 0.000 0.443 62 E N -0.089 120.020 120.200 -0.152 0.000 2.118 62 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 62 E C 2.013 178.544 176.600 -0.115 0.000 0.992 62 E CA 1.120 57.453 56.400 -0.112 0.000 0.804 62 E CB -0.254 29.393 29.700 -0.088 0.000 0.741 62 E HN 0.536 nan 8.360 nan 0.000 0.458 63 A N 0.896 123.616 122.820 -0.167 0.000 1.929 63 A HA -0.064 4.254 4.320 -0.003 0.000 0.216 63 A C 2.121 179.702 177.584 -0.006 0.000 1.176 63 A CA 0.925 52.921 52.037 -0.068 0.000 0.628 63 A CB -0.410 18.522 19.000 -0.113 0.000 0.816 63 A HN 0.325 nan 8.150 nan 0.000 0.444 64 I N -0.631 119.901 120.570 -0.063 0.000 2.252 64 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 64 I C 2.445 178.546 176.117 -0.026 0.000 1.102 64 I CA 1.624 62.913 61.300 -0.019 0.000 1.385 64 I CB -0.269 37.703 38.000 -0.047 0.000 1.064 64 I HN 0.312 nan 8.210 nan 0.000 0.414 65 K N 1.455 121.820 120.400 -0.058 0.000 2.280 65 K HA -0.215 4.103 4.320 -0.003 0.000 0.202 65 K C 2.152 178.698 176.600 -0.090 0.000 1.047 65 K CA 1.315 57.567 56.287 -0.058 0.000 0.942 65 K CB 0.079 32.543 32.500 -0.060 0.000 0.739 65 K HN 0.169 nan 8.250 nan 0.000 0.457 66 K N -0.964 119.347 120.400 -0.149 0.000 2.242 66 K HA -0.038 4.280 4.320 -0.003 0.000 0.200 66 K C 1.045 177.368 176.600 -0.462 0.000 1.050 66 K CA 0.697 56.796 56.287 -0.314 0.000 0.981 66 K CB 0.281 32.523 32.500 -0.429 0.000 0.795 66 K HN 0.264 nan 8.250 nan 0.000 0.477 67 H N 0.230 119.264 119.070 -0.061 0.000 2.755 67 H HA 0.194 4.748 4.556 -0.003 0.000 0.273 67 H C -0.034 175.308 175.328 0.023 0.000 1.055 67 H CA 0.124 56.154 56.048 -0.029 0.000 1.191 67 H CB 0.741 30.467 29.762 -0.061 0.000 1.536 67 H HN 0.290 nan 8.280 nan 0.000 0.529 68 N N 0.316 119.067 118.700 0.085 0.000 2.857 68 N HA -0.166 4.572 4.740 -0.003 0.000 0.242 68 N C -0.192 175.405 175.510 0.146 0.000 0.983 68 N CA 0.922 54.033 53.050 0.102 0.000 0.934 68 N CB -1.207 37.352 38.487 0.119 0.000 1.115 68 N HN 0.089 nan 8.380 nan 0.000 0.593 69 V N -0.114 119.888 119.914 0.147 0.000 2.525 69 V HA 0.803 4.921 4.120 -0.003 0.000 0.299 69 V C 0.452 176.592 176.094 0.077 0.000 1.034 69 V CA -0.387 61.993 62.300 0.133 0.000 0.863 69 V CB 1.989 33.913 31.823 0.169 0.000 0.999 69 V HN 0.283 nan 8.190 nan 0.000 0.423 70 G N 3.052 111.864 108.800 0.019 0.000 2.732 70 G HA2 0.675 4.633 3.960 -0.003 0.000 0.295 70 G HA3 0.675 4.633 3.960 -0.003 0.000 0.295 70 G C -1.090 173.770 174.900 -0.067 0.000 1.456 70 G CA -0.550 44.543 45.100 -0.011 0.000 1.050 70 G HN 0.978 nan 8.290 nan 0.000 0.525 71 V N -0.466 119.371 119.914 -0.129 0.000 2.581 71 V HA 0.896 5.014 4.120 -0.003 0.000 0.303 71 V C -0.372 175.688 176.094 -0.058 0.000 1.041 71 V CA -1.234 60.955 62.300 -0.185 0.000 0.907 71 V CB 1.675 33.127 31.823 -0.618 0.000 0.994 71 V HN 0.814 nan 8.190 nan 0.000 0.442 72 K N 3.190 123.569 120.400 -0.036 0.000 2.422 72 K HA 0.647 4.966 4.320 -0.003 0.000 0.251 72 K C -1.115 175.144 176.600 -0.568 0.000 0.933 72 K CA -0.512 55.628 56.287 -0.246 0.000 0.798 72 K CB 2.151 34.539 32.500 -0.187 0.000 1.238 72 K HN 1.048 nan 8.250 nan 0.000 0.428 73 C N 2.990 121.640 119.300 -1.083 0.000 2.398 73 C HA 0.721 5.179 4.460 -0.003 0.000 0.364 73 C C 0.641 175.345 174.990 -0.477 0.000 1.219 73 C CA -0.362 57.976 59.018 -1.134 0.000 2.312 73 C CB 0.014 26.821 27.740 -1.555 0.000 2.428 73 C HN 0.907 nan 8.230 nan 0.000 0.564 74 A N 3.843 126.501 122.820 -0.270 0.000 2.520 74 A HA 0.519 4.837 4.320 -0.003 0.000 0.235 74 A C 0.524 178.003 177.584 -0.175 0.000 1.065 74 A CA 0.777 52.719 52.037 -0.158 0.000 0.764 74 A CB -0.068 18.909 19.000 -0.039 0.000 1.002 74 A HN 1.244 nan 8.150 nan 0.000 0.502 75 T N -0.622 113.850 114.554 -0.137 0.000 2.906 75 T HA 0.649 4.998 4.350 -0.003 0.000 0.295 75 T C -0.324 174.322 174.700 -0.089 0.000 1.075 75 T CA -0.610 61.410 62.100 -0.134 0.000 1.005 75 T CB 0.875 69.659 68.868 -0.140 0.000 1.136 75 T HN 0.428 nan 8.240 nan 0.000 0.498 76 I N 2.034 122.549 120.570 -0.092 0.000 2.416 76 I HA 0.239 4.407 4.170 -0.003 0.000 0.288 76 I C 0.378 176.486 176.117 -0.016 0.000 1.051 76 I CA -0.328 60.945 61.300 -0.046 0.000 1.375 76 I CB 1.103 39.072 38.000 -0.051 0.000 1.407 76 I HN 0.680 nan 8.210 nan 0.000 0.516 77 T N 8.011 122.571 114.554 0.009 0.000 2.728 77 T HA 0.282 4.630 4.350 -0.003 0.000 0.296 77 T C -2.294 172.440 174.700 0.055 0.000 0.940 77 T CA -1.133 60.984 62.100 0.029 0.000 1.013 77 T CB 0.717 69.596 68.868 0.019 0.000 0.912 77 T HN 0.295 nan 8.240 nan 0.000 0.484 78 P HA 0.282 nan 4.420 nan 0.000 0.271 78 P C -0.694 176.642 177.300 0.061 0.000 1.216 78 P CA -0.422 62.738 63.100 0.100 0.000 0.771 78 P CB 0.594 32.379 31.700 0.142 0.000 0.864 79 D N -0.315 120.122 120.400 0.061 0.000 2.687 79 D HA 0.178 4.817 4.640 -0.003 0.000 0.264 79 D C 0.794 177.112 176.300 0.031 0.000 1.091 79 D CA -0.673 53.347 54.000 0.034 0.000 1.123 79 D CB 0.315 41.134 40.800 0.032 0.000 1.407 79 D HN 0.205 nan 8.370 nan 0.000 0.591 80 E N -0.204 120.004 120.200 0.014 0.000 2.070 80 E HA -0.218 4.130 4.350 -0.003 0.000 0.197 80 E C 1.589 178.201 176.600 0.020 0.000 1.004 80 E CA 1.241 57.645 56.400 0.008 0.000 0.805 80 E CB -0.099 29.601 29.700 0.000 0.000 0.744 80 E HN 0.385 nan 8.360 nan 0.000 0.451 81 K N 0.292 120.707 120.400 0.025 0.000 2.097 81 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 81 K C 2.202 178.827 176.600 0.042 0.000 1.049 81 K CA 0.746 57.047 56.287 0.023 0.000 0.933 81 K CB 0.049 32.562 32.500 0.022 0.000 0.717 81 K HN -0.048 nan 8.250 nan 0.000 0.442 82 R N 0.539 121.093 120.500 0.090 0.000 2.092 82 R HA -0.049 4.289 4.340 -0.003 0.000 0.231 82 R C 2.283 178.710 176.300 0.212 0.000 1.119 82 R CA 0.770 56.986 56.100 0.193 0.000 0.970 82 R CB -0.906 29.529 30.300 0.225 0.000 0.864 82 R HN 0.059 nan 8.270 nan 0.000 0.440 83 V N 1.332 121.318 119.914 0.120 0.000 2.332 83 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 83 V C 2.419 178.560 176.094 0.078 0.000 1.055 83 V CA 2.044 64.400 62.300 0.092 0.000 1.038 83 V CB -0.434 31.399 31.823 0.018 0.000 0.651 83 V HN 0.408 nan 8.190 nan 0.000 0.450 84 E N -0.017 120.205 120.200 0.038 0.000 2.158 84 E HA -0.240 4.108 4.350 -0.003 0.000 0.191 84 E C 2.232 178.812 176.600 -0.033 0.000 0.982 84 E CA 1.106 57.509 56.400 0.006 0.000 0.823 84 E CB -0.009 29.687 29.700 -0.007 0.000 0.766 84 E HN 0.770 nan 8.360 nan 0.000 0.468 85 E N -0.551 119.598 120.200 -0.085 0.000 2.106 85 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 85 E C 0.856 177.192 176.600 -0.440 0.000 0.984 85 E CA 0.966 57.186 56.400 -0.300 0.000 0.806 85 E CB -0.037 29.393 29.700 -0.449 0.000 0.750 85 E HN 0.319 nan 8.360 nan 0.000 0.458 86 F N 0.399 120.383 119.950 0.057 0.000 2.654 86 F HA 0.373 4.898 4.527 -0.003 0.000 0.303 86 F C -0.086 175.755 175.800 0.069 0.000 1.099 86 F CA -0.478 57.562 58.000 0.067 0.000 1.270 86 F CB 0.560 39.608 39.000 0.081 0.000 1.024 86 F HN -0.223 nan 8.300 nan 0.000 0.548 87 K N 1.831 122.327 120.400 0.160 0.000 3.311 87 K HA -0.198 4.121 4.320 -0.003 0.000 0.270 87 K C -0.365 176.327 176.600 0.154 0.000 0.927 87 K CA 0.063 56.421 56.287 0.119 0.000 0.706 87 K CB -1.511 31.043 32.500 0.091 0.000 1.418 87 K HN 0.376 nan 8.250 nan 0.000 0.459 88 L N 1.156 122.485 121.223 0.176 0.000 2.439 88 L HA 0.036 4.374 4.340 -0.003 0.000 0.269 88 L C 1.723 178.635 176.870 0.070 0.000 1.179 88 L CA 0.110 55.064 54.840 0.190 0.000 0.828 88 L CB 0.400 42.569 42.059 0.183 0.000 1.106 88 L HN 0.301 nan 8.230 nan 0.000 0.467 89 K N 1.449 121.899 120.400 0.084 0.000 2.417 89 K HA 0.192 4.510 4.320 -0.003 0.000 0.196 89 K C 0.093 176.552 176.600 -0.235 0.000 1.023 89 K CA -0.000 56.279 56.287 -0.013 0.000 1.122 89 K CB 0.644 33.197 32.500 0.089 0.000 0.850 89 K HN 0.616 nan 8.250 nan 0.000 0.521 90 Q N 0.616 120.109 119.800 -0.511 0.000 2.686 90 Q HA 0.175 4.513 4.340 -0.003 0.000 0.266 90 Q C -1.813 173.605 176.000 -0.970 0.000 0.965 90 Q CA -0.362 54.948 55.803 -0.822 0.000 0.894 90 Q CB 1.874 29.819 28.738 -1.322 0.000 1.583 90 Q HN 0.273 nan 8.270 nan 0.000 0.405 91 M N 3.675 122.933 119.600 -0.571 0.000 2.974 91 M HA 0.246 4.724 4.480 -0.003 0.000 0.301 91 M C -1.254 174.874 176.300 -0.286 0.000 1.409 91 M CA -0.237 54.857 55.300 -0.343 0.000 1.515 91 M CB 0.100 32.604 32.600 -0.161 0.000 1.163 91 M HN 0.437 nan 8.290 nan 0.000 0.520 92 W N 4.264 125.563 121.300 -0.001 0.000 2.274 92 W HA 0.025 4.683 4.660 -0.003 0.000 0.345 92 W C 0.443 176.953 176.519 -0.015 0.000 1.265 92 W CA -0.354 56.984 57.345 -0.012 0.000 1.293 92 W CB 0.164 29.610 29.460 -0.023 0.000 1.175 92 W HN 0.398 nan 8.180 nan 0.000 0.577 93 K N 1.615 122.156 120.400 0.235 0.000 2.126 93 K HA 0.203 4.522 4.320 -0.003 0.000 0.257 93 K C 0.376 177.032 176.600 0.093 0.000 1.007 93 K CA -0.816 55.541 56.287 0.118 0.000 0.928 93 K CB 1.002 33.553 32.500 0.086 0.000 1.013 93 K HN 0.391 nan 8.250 nan 0.000 0.473 94 S N 2.901 118.629 115.700 0.047 0.000 2.629 94 S HA 0.007 4.476 4.470 -0.003 0.000 0.302 94 S C -1.246 173.353 174.600 -0.002 0.000 1.244 94 S CA -1.230 56.979 58.200 0.016 0.000 1.098 94 S CB 0.230 63.430 63.200 -0.000 0.000 0.858 94 S HN 0.394 nan 8.310 nan 0.000 0.502 95 P HA -0.134 nan 4.420 nan 0.000 0.221 95 P C 0.925 178.192 177.300 -0.055 0.000 1.145 95 P CA 0.995 64.066 63.100 -0.049 0.000 0.795 95 P CB 0.030 31.683 31.700 -0.079 0.000 0.775 96 N N 0.177 118.846 118.700 -0.052 0.000 2.142 96 N HA -0.089 4.649 4.740 -0.003 0.000 0.186 96 N C 2.145 177.629 175.510 -0.043 0.000 1.023 96 N CA 1.639 54.656 53.050 -0.055 0.000 0.852 96 N CB -0.924 37.530 38.487 -0.055 0.000 0.998 96 N HN 0.208 nan 8.380 nan 0.000 0.424 97 G N 0.457 109.240 108.800 -0.029 0.000 2.414 97 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.215 97 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.215 97 G C 1.585 176.475 174.900 -0.017 0.000 1.188 97 G CA 1.287 46.376 45.100 -0.019 0.000 0.783 97 G HN 0.235 nan 8.290 nan 0.000 0.537 98 T N 1.368 115.913 114.554 -0.015 0.000 2.759 98 T HA -0.089 4.259 4.350 -0.003 0.000 0.269 98 T C 2.356 177.037 174.700 -0.032 0.000 1.042 98 T CA 1.132 63.222 62.100 -0.016 0.000 1.140 98 T CB -0.151 68.707 68.868 -0.017 0.000 0.864 98 T HN 0.259 nan 8.240 nan 0.000 0.455 99 I N 0.428 120.970 120.570 -0.046 0.000 2.233 99 I HA -0.110 4.058 4.170 -0.003 0.000 0.243 99 I C 2.690 178.780 176.117 -0.045 0.000 1.093 99 I CA 0.876 62.142 61.300 -0.056 0.000 1.380 99 I CB -0.236 37.721 38.000 -0.071 0.000 1.067 99 I HN 0.038 nan 8.210 nan 0.000 0.413 100 R N 0.743 121.218 120.500 -0.041 0.000 2.096 100 R HA -0.177 4.161 4.340 -0.003 0.000 0.235 100 R C 1.873 178.157 176.300 -0.026 0.000 1.127 100 R CA 1.529 57.607 56.100 -0.037 0.000 0.968 100 R CB -1.566 28.708 30.300 -0.043 0.000 0.861 100 R HN 0.419 nan 8.270 nan 0.000 0.440 101 N N 0.821 119.509 118.700 -0.019 0.000 2.149 101 N HA -0.100 4.638 4.740 -0.003 0.000 0.188 101 N C 1.704 177.211 175.510 -0.005 0.000 1.019 101 N CA 1.137 54.184 53.050 -0.005 0.000 0.857 101 N CB -0.043 38.445 38.487 0.003 0.000 0.997 101 N HN 0.196 nan 8.380 nan 0.000 0.426 102 I N -0.482 120.078 120.570 -0.016 0.000 2.584 102 I HA -0.112 4.056 4.170 -0.003 0.000 0.255 102 I C 1.495 177.600 176.117 -0.019 0.000 1.145 102 I CA 0.562 61.850 61.300 -0.019 0.000 1.462 102 I CB 0.053 38.033 38.000 -0.034 0.000 1.102 102 I HN 0.184 nan 8.210 nan 0.000 0.433 103 L N 0.006 121.215 121.223 -0.023 0.000 2.298 103 L HA 0.287 4.625 4.340 -0.003 0.000 0.209 103 L C 1.220 178.085 176.870 -0.007 0.000 1.084 103 L CA 0.350 55.179 54.840 -0.019 0.000 0.816 103 L CB -0.686 41.358 42.059 -0.026 0.000 0.967 103 L HN 0.381 nan 8.230 nan 0.000 0.460 104 G N -0.317 108.478 108.800 -0.009 0.000 2.860 104 G HA2 0.177 4.135 3.960 -0.003 0.000 0.553 104 G HA3 0.177 4.135 3.960 -0.003 0.000 0.553 104 G C 0.045 174.944 174.900 -0.001 0.000 1.439 104 G CA -0.340 44.758 45.100 -0.003 0.000 0.879 104 G HN 0.798 nan 8.290 nan 0.000 0.545 105 G N -2.466 106.337 108.800 0.004 0.000 2.331 105 G HA2 0.602 4.560 3.960 -0.003 0.000 0.402 105 G HA3 0.602 4.560 3.960 -0.003 0.000 0.402 105 G C -0.550 174.348 174.900 -0.004 0.000 1.275 105 G CA 0.432 45.547 45.100 0.025 0.000 1.003 105 G HN 2.149 nan 8.290 nan 0.000 0.500 106 T N 0.299 114.867 114.554 0.023 0.000 2.879 106 T HA 0.581 4.929 4.350 -0.003 0.000 0.290 106 T C 0.051 174.659 174.700 -0.153 0.000 0.993 106 T CA -0.396 61.642 62.100 -0.102 0.000 0.975 106 T CB 1.772 70.599 68.868 -0.068 0.000 0.981 106 T HN 1.015 nan 8.240 nan 0.000 0.439 107 V N 3.787 123.564 119.914 -0.229 0.000 2.530 107 V HA 0.432 4.550 4.120 -0.003 0.000 0.282 107 V C -0.578 175.341 176.094 -0.291 0.000 1.048 107 V CA -0.407 61.804 62.300 -0.149 0.000 0.997 107 V CB -0.025 31.725 31.823 -0.121 0.000 0.987 107 V HN 0.761 nan 8.190 nan 0.000 0.477 108 F N 4.018 123.959 119.950 -0.015 0.000 2.427 108 F HA 0.575 5.100 4.527 -0.003 0.000 0.348 108 F C 0.647 176.436 175.800 -0.019 0.000 1.125 108 F CA -0.610 57.387 58.000 -0.004 0.000 0.989 108 F CB 1.473 40.483 39.000 0.017 0.000 1.165 108 F HN 0.322 nan 8.300 nan 0.000 0.442 109 R N 2.664 123.224 120.500 0.101 0.000 2.255 109 R HA 0.400 4.738 4.340 -0.003 0.000 0.326 109 R C -0.709 175.620 176.300 0.049 0.000 0.986 109 R CA -0.633 55.492 56.100 0.043 0.000 0.847 109 R CB 1.850 32.136 30.300 -0.023 0.000 1.111 109 R HN 0.634 nan 8.270 nan 0.000 0.452 110 E N 2.270 122.497 120.200 0.044 0.000 2.246 110 E HA 0.428 4.776 4.350 -0.003 0.000 0.266 110 E C -1.501 175.092 176.600 -0.013 0.000 0.880 110 E CA -0.724 55.692 56.400 0.026 0.000 0.762 110 E CB 1.833 31.580 29.700 0.079 0.000 1.180 110 E HN 0.694 nan 8.360 nan 0.000 0.416 111 A N 5.499 128.297 122.820 -0.037 0.000 2.289 111 A HA 0.420 4.738 4.320 -0.003 0.000 0.298 111 A C -0.050 177.489 177.584 -0.074 0.000 1.208 111 A CA -0.568 51.439 52.037 -0.049 0.000 0.845 111 A CB 0.192 19.184 19.000 -0.012 0.000 1.125 111 A HN 0.712 nan 8.150 nan 0.000 0.517 112 I N 3.298 123.776 120.570 -0.153 0.000 2.517 112 I HA 0.041 4.209 4.170 -0.003 0.000 0.285 112 I C -0.026 176.039 176.117 -0.087 0.000 1.106 112 I CA 0.543 61.721 61.300 -0.204 0.000 1.402 112 I CB 0.342 38.035 38.000 -0.510 0.000 1.399 112 I HN 0.474 nan 8.210 nan 0.000 0.535 113 I N 5.944 126.499 120.570 -0.025 0.000 2.396 113 I HA 0.251 4.419 4.170 -0.003 0.000 0.292 113 I C -0.460 175.679 176.117 0.037 0.000 0.999 113 I CA -0.196 61.117 61.300 0.021 0.000 1.310 113 I CB 1.174 39.195 38.000 0.035 0.000 1.404 113 I HN 0.535 nan 8.210 nan 0.000 0.496 114 C N 6.020 125.349 119.300 0.048 0.000 2.432 114 C HA 0.245 4.703 4.460 -0.003 0.000 0.334 114 C C 1.468 176.494 174.990 0.059 0.000 1.155 114 C CA -1.086 57.967 59.018 0.058 0.000 1.335 114 C CB 1.444 29.219 27.740 0.058 0.000 1.964 114 C HN 0.807 nan 8.230 nan 0.000 0.444 115 K N 2.512 122.948 120.400 0.059 0.000 2.097 115 K HA -0.201 4.117 4.320 -0.003 0.000 0.214 115 K C 1.416 178.045 176.600 0.047 0.000 1.052 115 K CA 1.901 58.219 56.287 0.053 0.000 0.932 115 K CB -0.241 32.289 32.500 0.051 0.000 0.716 115 K HN 0.870 nan 8.250 nan 0.000 0.455 116 N N 0.654 119.382 118.700 0.047 0.000 2.383 116 N HA -0.034 4.704 4.740 -0.003 0.000 0.192 116 N C -0.076 175.456 175.510 0.037 0.000 1.141 116 N CA 0.157 53.230 53.050 0.038 0.000 0.851 116 N CB 0.232 38.740 38.487 0.035 0.000 0.976 116 N HN 0.042 nan 8.380 nan 0.000 0.465 117 I N 1.915 122.511 120.570 0.044 0.000 2.355 117 I HA 0.388 4.557 4.170 -0.003 0.000 0.288 117 I C -2.328 173.827 176.117 0.062 0.000 0.999 117 I CA -2.521 58.805 61.300 0.043 0.000 1.163 117 I CB 1.222 39.245 38.000 0.039 0.000 1.316 117 I HN -0.290 nan 8.210 nan 0.000 0.454 118 P HA 0.124 nan 4.420 nan 0.000 0.263 118 P C -0.308 177.098 177.300 0.177 0.000 1.175 118 P CA 0.323 63.482 63.100 0.097 0.000 0.761 118 P CB 0.629 32.386 31.700 0.096 0.000 0.794 119 R N 1.473 122.066 120.500 0.154 0.000 2.943 119 R HA 0.395 4.733 4.340 -0.003 0.000 0.246 119 R C 1.035 177.293 176.300 -0.070 0.000 1.201 119 R CA -0.980 55.243 56.100 0.205 0.000 1.056 119 R CB 0.150 30.552 30.300 0.169 0.000 1.243 119 R HN 0.231 nan 8.270 nan 0.000 0.498 120 L N 0.623 121.606 121.223 -0.400 0.000 2.017 120 L HA 0.041 4.379 4.340 -0.003 0.000 0.208 120 L C 0.104 176.486 176.870 -0.813 0.000 1.073 120 L CA 1.876 56.099 54.840 -1.028 0.000 0.745 120 L CB 0.342 41.862 42.059 -0.898 0.000 0.894 120 L HN 0.253 nan 8.230 nan 0.000 0.432 121 V N 0.338 119.623 119.914 -1.049 0.000 2.357 121 V HA 0.201 4.319 4.120 -0.003 0.000 0.284 121 V C 1.319 177.108 176.094 -0.508 0.000 1.018 121 V CA -0.008 61.716 62.300 -0.960 0.000 0.841 121 V CB 1.105 31.901 31.823 -1.711 0.000 0.991 121 V HN 0.299 nan 8.190 nan 0.000 0.437 122 S N 3.674 119.195 115.700 -0.298 0.000 2.488 122 S HA -0.144 4.324 4.470 -0.003 0.000 0.246 122 S C 1.968 176.509 174.600 -0.098 0.000 0.992 122 S CA 1.451 59.565 58.200 -0.144 0.000 0.963 122 S CB -0.036 63.100 63.200 -0.107 0.000 0.754 122 S HN 0.994 nan 8.310 nan 0.000 0.519 123 G N 0.414 109.121 108.800 -0.155 0.000 2.426 123 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.214 123 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.214 123 G C -0.042 174.925 174.900 0.111 0.000 1.156 123 G CA -0.426 44.651 45.100 -0.038 0.000 0.802 123 G HN 0.402 nan 8.290 nan 0.000 0.534 124 W N 1.276 122.558 121.300 -0.030 0.000 2.607 124 W HA 0.342 5.000 4.660 -0.003 0.000 0.336 124 W C 0.530 177.024 176.519 -0.041 0.000 1.439 124 W CA -0.791 56.529 57.345 -0.041 0.000 1.346 124 W CB -0.007 29.421 29.460 -0.053 0.000 1.425 124 W HN -0.104 nan 8.180 nan 0.000 0.565 125 V N 2.525 122.534 119.914 0.157 0.000 3.572 125 V HA 0.075 4.193 4.120 -0.003 0.000 0.260 125 V C 0.791 176.892 176.094 0.012 0.000 1.324 125 V CA 0.634 62.981 62.300 0.078 0.000 1.068 125 V CB -0.025 31.836 31.823 0.062 0.000 0.837 125 V HN 0.198 nan 8.190 nan 0.000 0.450 126 K N 0.915 121.272 120.400 -0.072 0.000 2.208 126 K HA 0.499 4.817 4.320 -0.003 0.000 0.247 126 K C -2.769 173.597 176.600 -0.390 0.000 0.953 126 K CA -2.009 54.133 56.287 -0.241 0.000 0.837 126 K CB 1.700 33.976 32.500 -0.374 0.000 1.131 126 K HN -0.018 nan 8.250 nan 0.000 0.431 127 P HA 0.094 nan 4.420 nan 0.000 0.270 127 P C -0.711 176.164 177.300 -0.709 0.000 1.223 127 P CA 0.058 62.893 63.100 -0.442 0.000 0.785 127 P CB 0.462 32.067 31.700 -0.158 0.000 0.923 128 I N 2.503 122.720 120.570 -0.589 0.000 2.537 128 I HA 0.220 4.388 4.170 -0.003 0.000 0.276 128 I C -0.450 175.465 176.117 -0.337 0.000 1.063 128 I CA -0.747 60.097 61.300 -0.760 0.000 1.144 128 I CB 0.699 38.147 38.000 -0.920 0.000 1.252 128 I HN 0.118 nan 8.210 nan 0.000 0.480 129 I N 6.947 127.435 120.570 -0.137 0.000 2.436 129 I HA 0.176 4.345 4.170 -0.003 0.000 0.289 129 I C 0.249 176.461 176.117 0.159 0.000 1.083 129 I CA 0.248 61.602 61.300 0.091 0.000 1.372 129 I CB 0.188 38.326 38.000 0.230 0.000 1.408 129 I HN 0.329 nan 8.210 nan 0.000 0.516 130 I N 6.180 126.799 120.570 0.081 0.000 2.330 130 I HA 0.502 4.670 4.170 -0.003 0.000 0.289 130 I C 0.656 176.733 176.117 -0.067 0.000 1.001 130 I CA -0.345 60.940 61.300 -0.025 0.000 1.193 130 I CB 1.315 39.182 38.000 -0.222 0.000 1.345 130 I HN 0.651 nan 8.210 nan 0.000 0.461 131 G N 6.074 114.801 108.800 -0.122 0.000 2.461 131 G HA2 0.696 4.654 3.960 -0.003 0.000 0.323 131 G HA3 0.696 4.654 3.960 -0.003 0.000 0.323 131 G C -0.719 174.012 174.900 -0.281 0.000 1.229 131 G CA -0.632 44.179 45.100 -0.481 0.000 0.941 131 G HN 0.528 nan 8.290 nan 0.000 0.477 132 R N 0.209 120.496 120.500 -0.355 0.000 2.711 132 R HA 0.286 4.624 4.340 -0.003 0.000 0.284 132 R C -0.381 175.590 176.300 -0.548 0.000 0.968 132 R CA -0.924 54.963 56.100 -0.355 0.000 0.924 132 R CB 2.009 32.120 30.300 -0.315 0.000 1.162 132 R HN 0.785 nan 8.270 nan 0.000 0.465 133 H N 1.280 119.755 119.070 -0.993 0.000 3.091 133 H HA 0.080 4.634 4.556 -0.003 0.000 0.289 133 H C -0.549 174.325 175.328 -0.756 0.000 0.995 133 H CA -0.315 54.976 56.048 -1.262 0.000 1.461 133 H CB 0.696 29.692 29.762 -1.277 0.000 1.510 133 H HN 0.646 nan 8.280 nan 0.000 0.546 134 A N 6.381 128.890 122.820 -0.517 0.000 2.807 134 A HA 0.093 4.412 4.320 -0.003 0.000 0.307 134 A C 0.115 177.400 177.584 -0.497 0.000 1.532 134 A CA -0.564 51.228 52.037 -0.408 0.000 1.215 134 A CB -0.568 18.294 19.000 -0.230 0.000 1.127 134 A HN 0.871 nan 8.150 nan 0.000 0.543 135 Y N 2.661 122.564 120.300 -0.662 0.000 2.070 135 Y HA -0.027 4.521 4.550 -0.003 0.000 0.280 135 Y C 2.314 178.057 175.900 -0.260 0.000 1.148 135 Y CA 1.472 59.182 58.100 -0.649 0.000 1.125 135 Y CB -0.687 37.313 38.460 -0.767 0.000 0.975 135 Y HN 0.801 nan 8.280 nan 0.000 0.492 136 G N 0.145 108.960 108.800 0.026 0.000 2.648 136 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.357 136 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.357 136 G C 0.259 175.218 174.900 0.098 0.000 1.342 136 G CA 0.670 45.796 45.100 0.044 0.000 0.978 136 G HN 0.471 nan 8.290 nan 0.000 0.532 137 D N -1.506 118.932 120.400 0.062 0.000 3.215 137 D HA -0.253 4.386 4.640 -0.003 0.000 0.194 137 D C 1.765 178.129 176.300 0.105 0.000 1.369 137 D CA 2.019 56.068 54.000 0.081 0.000 1.068 137 D CB -1.154 39.705 40.800 0.098 0.000 0.604 137 D HN 1.034 nan 8.370 nan 0.000 0.683 138 Q N 0.143 120.021 119.800 0.129 0.000 2.282 138 Q HA 0.059 4.397 4.340 -0.003 0.000 0.206 138 Q C 0.615 176.705 176.000 0.149 0.000 0.878 138 Q CA -0.337 55.535 55.803 0.116 0.000 0.944 138 Q CB -0.000 28.798 28.738 0.101 0.000 1.100 138 Q HN 0.549 nan 8.270 nan 0.000 0.509 139 Y N 2.957 123.307 120.300 0.083 0.000 2.683 139 Y HA 0.119 4.668 4.550 -0.003 0.000 0.340 139 Y C -0.318 175.598 175.900 0.025 0.000 1.245 139 Y CA 0.170 58.312 58.100 0.070 0.000 1.485 139 Y CB 0.501 38.976 38.460 0.025 0.000 1.328 139 Y HN 0.256 nan 8.280 nan 0.000 0.603 140 R N 2.838 122.702 120.500 -1.060 0.000 2.728 140 R HA 0.697 5.035 4.340 -0.003 0.000 0.259 140 R C -1.940 173.951 176.300 -0.682 0.000 1.057 140 R CA -0.352 55.268 56.100 -0.799 0.000 0.908 140 R CB 0.099 30.244 30.300 -0.259 0.000 1.259 140 R HN 0.789 nan 8.270 nan 0.000 0.472 141 A N 0.694 123.243 122.820 -0.451 0.000 2.322 141 A HA 0.606 4.924 4.320 -0.003 0.000 0.269 141 A C -0.413 177.134 177.584 -0.061 0.000 1.094 141 A CA -0.425 51.498 52.037 -0.189 0.000 0.807 141 A CB 0.517 19.442 19.000 -0.124 0.000 1.047 141 A HN 0.653 nan 8.150 nan 0.000 0.487 142 T N 3.050 117.630 114.554 0.043 0.000 3.016 142 T HA 0.337 4.686 4.350 -0.003 0.000 0.335 142 T C -0.463 174.345 174.700 0.180 0.000 1.176 142 T CA -0.467 61.695 62.100 0.104 0.000 0.987 142 T CB -0.404 68.545 68.868 0.135 0.000 1.073 142 T HN 0.743 nan 8.240 nan 0.000 0.547 143 D N 2.640 123.111 120.400 0.118 0.000 2.217 143 D HA 0.628 5.266 4.640 -0.003 0.000 0.248 143 D C -0.218 176.204 176.300 0.204 0.000 1.008 143 D CA -0.658 53.385 54.000 0.071 0.000 0.914 143 D CB 1.564 42.337 40.800 -0.045 0.000 1.182 143 D HN 0.421 nan 8.370 nan 0.000 0.451 144 F N -1.707 118.230 119.950 -0.022 0.000 2.741 144 F HA 0.441 4.967 4.527 -0.002 0.000 0.311 144 F C -1.261 174.513 175.800 -0.044 0.000 1.149 144 F CA -1.530 56.451 58.000 -0.031 0.000 0.930 144 F CB 0.868 39.849 39.000 -0.030 0.000 1.312 144 F HN 0.282 nan 8.300 nan 0.000 0.450 145 V N 0.442 120.395 119.914 0.066 0.000 2.539 145 V HA 0.811 4.929 4.120 -0.003 0.000 0.292 145 V C -0.801 175.296 176.094 0.004 0.000 1.045 145 V CA -0.818 61.446 62.300 -0.059 0.000 0.945 145 V CB 1.295 33.101 31.823 -0.028 0.000 0.993 145 V HN 0.825 nan 8.190 nan 0.000 0.464 146 V N 6.705 126.512 119.914 -0.179 0.000 2.368 146 V HA 0.295 4.413 4.120 -0.003 0.000 0.266 146 V C -1.278 174.702 176.094 -0.189 0.000 1.045 146 V CA -1.022 61.127 62.300 -0.252 0.000 0.899 146 V CB 0.719 32.067 31.823 -0.791 0.000 1.006 146 V HN 0.882 nan 8.190 nan 0.000 0.470 147 P HA 0.008 nan 4.420 nan 0.000 0.215 147 P C 0.784 178.049 177.300 -0.058 0.000 1.157 147 P CA 1.411 64.477 63.100 -0.056 0.000 0.868 147 P CB 0.285 31.967 31.700 -0.030 0.000 0.788 148 G N -3.191 105.566 108.800 -0.071 0.000 2.634 148 G HA2 0.424 4.382 3.960 -0.003 0.000 0.309 148 G HA3 0.424 4.382 3.960 -0.003 0.000 0.309 148 G C -3.168 171.730 174.900 -0.004 0.000 1.299 148 G CA -0.939 44.146 45.100 -0.025 0.000 0.798 148 G HN -0.288 nan 8.290 nan 0.000 0.490 149 P HA 0.398 nan 4.420 nan 0.000 0.263 149 P C 0.433 177.782 177.300 0.082 0.000 1.168 149 P CA 1.590 64.753 63.100 0.105 0.000 0.759 149 P CB 0.835 32.581 31.700 0.077 0.000 0.782 150 G N 1.365 110.245 108.800 0.135 0.000 2.320 150 G HA2 0.242 4.200 3.960 -0.003 0.000 0.297 150 G HA3 0.242 4.200 3.960 -0.003 0.000 0.297 150 G C -1.819 173.187 174.900 0.178 0.000 1.344 150 G CA -0.831 44.334 45.100 0.107 0.000 0.851 150 G HN 0.344 nan 8.290 nan 0.000 0.567 151 K N -0.541 119.942 120.400 0.138 0.000 2.156 151 K HA 0.688 5.006 4.320 -0.003 0.000 0.254 151 K C -0.904 175.817 176.600 0.202 0.000 0.950 151 K CA -0.773 55.611 56.287 0.162 0.000 0.849 151 K CB 2.516 35.072 32.500 0.092 0.000 1.100 151 K HN 0.264 nan 8.250 nan 0.000 0.434 152 V N 3.316 123.391 119.914 0.269 0.000 2.407 152 V HA 0.252 4.370 4.120 -0.003 0.000 0.291 152 V C -0.888 175.347 176.094 0.235 0.000 1.018 152 V CA -0.758 61.718 62.300 0.293 0.000 0.842 152 V CB 1.338 33.422 31.823 0.434 0.000 0.996 152 V HN 0.790 nan 8.190 nan 0.000 0.426 153 E N 5.333 125.650 120.200 0.194 0.000 2.293 153 E HA 0.668 5.016 4.350 -0.003 0.000 0.270 153 E C -1.072 175.641 176.600 0.189 0.000 0.879 153 E CA -0.914 55.595 56.400 0.181 0.000 0.756 153 E CB 2.920 32.701 29.700 0.136 0.000 1.208 153 E HN 0.651 nan 8.360 nan 0.000 0.428 154 I N -0.461 120.247 120.570 0.229 0.000 2.385 154 I HA 0.514 4.682 4.170 -0.003 0.000 0.294 154 I C -0.439 175.844 176.117 0.277 0.000 0.988 154 I CA -0.587 60.856 61.300 0.239 0.000 1.265 154 I CB 1.402 39.546 38.000 0.240 0.000 1.388 154 I HN 0.289 nan 8.210 nan 0.000 0.480 155 T N 4.360 119.049 114.554 0.224 0.000 2.861 155 T HA 0.355 4.703 4.350 -0.003 0.000 0.287 155 T C -1.285 173.561 174.700 0.243 0.000 1.003 155 T CA -0.418 61.805 62.100 0.205 0.000 0.977 155 T CB 1.419 70.347 68.868 0.100 0.000 0.996 155 T HN 0.489 nan 8.240 nan 0.000 0.448 156 Y N 2.184 122.565 120.300 0.135 0.000 2.334 156 Y HA 0.520 5.069 4.550 -0.002 0.000 0.336 156 Y C -0.454 175.486 175.900 0.066 0.000 0.960 156 Y CA -0.798 57.370 58.100 0.113 0.000 1.164 156 Y CB 1.092 39.647 38.460 0.158 0.000 1.155 156 Y HN 0.557 nan 8.280 nan 0.000 0.478 157 T N 9.289 123.482 114.554 -0.601 0.000 2.947 157 T HA 0.337 4.685 4.350 -0.003 0.000 0.337 157 T C -2.512 171.772 174.700 -0.694 0.000 1.139 157 T CA -1.241 60.550 62.100 -0.514 0.000 0.992 157 T CB 0.573 69.305 68.868 -0.227 0.000 1.043 157 T HN 0.484 nan 8.240 nan 0.000 0.498 158 P HA 0.117 nan 4.420 nan 0.000 0.267 158 P C 0.636 177.835 177.300 -0.168 0.000 1.195 158 P CA 0.054 62.923 63.100 -0.384 0.000 0.773 158 P CB 0.594 32.207 31.700 -0.145 0.000 0.837 159 S N 0.278 115.943 115.700 -0.058 0.000 2.425 159 S HA -0.082 4.386 4.470 -0.003 0.000 0.225 159 S C 0.844 175.433 174.600 -0.017 0.000 1.024 159 S CA 1.004 59.187 58.200 -0.029 0.000 0.951 159 S CB -0.482 62.722 63.200 0.007 0.000 0.796 159 S HN 0.692 nan 8.310 nan 0.000 0.498 160 D N 1.043 121.442 120.400 -0.001 0.000 2.663 160 D HA 0.233 4.871 4.640 -0.003 0.000 0.243 160 D C 1.171 177.467 176.300 -0.007 0.000 1.218 160 D CA 0.384 54.386 54.000 0.004 0.000 0.846 160 D CB -1.089 39.724 40.800 0.021 0.000 1.014 160 D HN 0.270 nan 8.370 nan 0.000 0.476 161 G N 0.037 108.822 108.800 -0.026 0.000 2.249 161 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.273 161 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.273 161 G C 0.745 175.628 174.900 -0.027 0.000 0.995 161 G CA 1.042 46.123 45.100 -0.032 0.000 0.671 161 G HN 0.519 nan 8.290 nan 0.000 0.539 162 T N 0.163 114.708 114.554 -0.015 0.000 2.716 162 T HA 0.249 4.597 4.350 -0.003 0.000 0.335 162 T C 0.737 175.433 174.700 -0.008 0.000 1.081 162 T CA 0.722 62.824 62.100 0.004 0.000 1.073 162 T CB 0.487 69.377 68.868 0.037 0.000 0.993 162 T HN 0.652 nan 8.240 nan 0.000 0.547 163 Q N 1.715 121.522 119.800 0.011 0.000 2.478 163 Q HA -0.064 4.274 4.340 -0.003 0.000 0.323 163 Q C 0.029 176.031 176.000 0.002 0.000 1.087 163 Q CA 0.783 56.591 55.803 0.007 0.000 1.056 163 Q CB 0.142 28.893 28.738 0.022 0.000 1.018 163 Q HN 0.475 nan 8.270 nan 0.000 0.387 164 K N 2.721 123.105 120.400 -0.027 0.000 2.270 164 K HA 0.343 4.661 4.320 -0.003 0.000 0.276 164 K C -1.226 175.367 176.600 -0.013 0.000 1.023 164 K CA -0.544 55.715 56.287 -0.046 0.000 0.955 164 K CB 0.680 33.146 32.500 -0.057 0.000 0.975 164 K HN 0.478 nan 8.250 nan 0.000 0.471 165 V N 3.243 123.172 119.914 0.025 0.000 2.540 165 V HA 0.295 4.414 4.120 -0.003 0.000 0.302 165 V C -0.537 175.515 176.094 -0.071 0.000 1.035 165 V CA -0.812 61.468 62.300 -0.033 0.000 0.873 165 V CB 1.887 33.725 31.823 0.025 0.000 0.992 165 V HN 0.889 nan 8.190 nan 0.000 0.428 166 T N 4.364 118.797 114.554 -0.203 0.000 2.829 166 T HA 0.710 5.058 4.350 -0.003 0.000 0.280 166 T C -1.222 173.311 174.700 -0.277 0.000 0.999 166 T CA -0.277 61.750 62.100 -0.122 0.000 0.983 166 T CB 0.955 69.795 68.868 -0.046 0.000 0.968 166 T HN 0.458 nan 8.240 nan 0.000 0.446 167 Y N 1.389 121.741 120.300 0.086 0.000 2.462 167 Y HA 0.628 5.177 4.550 -0.002 0.000 0.346 167 Y C -0.378 175.571 175.900 0.082 0.000 0.976 167 Y CA -1.322 56.827 58.100 0.082 0.000 1.044 167 Y CB 1.506 40.022 38.460 0.093 0.000 1.230 167 Y HN 0.422 nan 8.280 nan 0.000 0.455 168 L N 3.019 124.377 121.223 0.224 0.000 2.264 168 L HA 0.437 4.775 4.340 -0.003 0.000 0.289 168 L C -0.132 176.838 176.870 0.165 0.000 1.044 168 L CA 0.039 54.974 54.840 0.158 0.000 0.807 168 L CB 1.057 43.174 42.059 0.096 0.000 1.192 168 L HN 0.705 nan 8.230 nan 0.000 0.425 169 V N 3.827 123.847 119.914 0.176 0.000 2.379 169 V HA 0.079 4.197 4.120 -0.003 0.000 0.243 169 V C 0.193 176.398 176.094 0.186 0.000 1.035 169 V CA 1.147 63.548 62.300 0.168 0.000 1.035 169 V CB -0.725 31.213 31.823 0.192 0.000 0.673 169 V HN 0.973 nan 8.190 nan 0.000 0.457 170 H N -1.144 117.956 119.070 0.049 0.000 3.057 170 H HA 0.326 4.881 4.556 -0.002 0.000 0.308 170 H C -1.147 174.178 175.328 -0.006 0.000 1.276 170 H CA -0.874 55.133 56.048 -0.069 0.000 1.325 170 H CB 0.766 30.355 29.762 -0.289 0.000 1.963 170 H HN 0.114 nan 8.280 nan 0.000 0.524 171 N N 3.543 121.775 118.700 -0.780 0.000 2.546 171 N HA 0.223 4.961 4.740 -0.003 0.000 0.238 171 N C -1.472 173.732 175.510 -0.511 0.000 0.984 171 N CA -0.441 52.377 53.050 -0.387 0.000 0.935 171 N CB 0.090 38.430 38.487 -0.245 0.000 1.122 171 N HN 0.328 nan 8.380 nan 0.000 0.510 172 F N 2.230 122.110 119.950 -0.117 0.000 2.490 172 F HA 0.164 4.688 4.527 -0.004 0.000 0.357 172 F C 1.597 177.403 175.800 0.009 0.000 1.166 172 F CA -0.016 58.018 58.000 0.055 0.000 1.116 172 F CB 0.653 39.726 39.000 0.121 0.000 1.171 172 F HN 0.574 nan 8.300 nan 0.000 0.576 173 E N 1.750 122.015 120.200 0.109 0.000 2.201 173 E HA -0.062 4.286 4.350 -0.003 0.000 0.193 173 E C 1.433 178.090 176.600 0.093 0.000 0.957 173 E CA 0.437 56.880 56.400 0.072 0.000 0.858 173 E CB 0.119 29.829 29.700 0.016 0.000 0.816 173 E HN 0.683 nan 8.360 nan 0.000 0.475 174 E N 0.697 120.965 120.200 0.112 0.000 2.274 174 E HA 0.016 4.364 4.350 -0.003 0.000 0.194 174 E C 0.467 177.141 176.600 0.124 0.000 0.996 174 E CA 0.351 56.809 56.400 0.098 0.000 0.840 174 E CB 0.111 29.865 29.700 0.091 0.000 0.772 174 E HN 0.216 nan 8.360 nan 0.000 0.491 175 G N 0.455 109.376 108.800 0.201 0.000 3.276 175 G HA2 0.072 4.030 3.960 -0.003 0.000 0.679 175 G HA3 0.072 4.030 3.960 -0.003 0.000 0.679 175 G C 0.133 175.125 174.900 0.154 0.000 0.911 175 G CA -0.173 45.044 45.100 0.194 0.000 0.797 175 G HN 0.608 nan 8.290 nan 0.000 0.503 176 G N -0.011 108.863 108.800 0.125 0.000 2.931 176 G HA2 0.660 4.618 3.960 -0.003 0.000 0.675 176 G HA3 0.660 4.618 3.960 -0.003 0.000 0.675 176 G C 0.834 175.800 174.900 0.110 0.000 1.339 176 G CA 0.921 46.052 45.100 0.052 0.000 0.866 176 G HN 3.024 nan 8.290 nan 0.000 0.616 177 G N -1.247 107.540 108.800 -0.021 0.000 2.373 177 G HA2 0.646 4.604 3.960 -0.003 0.000 0.250 177 G HA3 0.646 4.604 3.960 -0.003 0.000 0.250 177 G C -1.409 173.437 174.900 -0.091 0.000 1.304 177 G CA 0.612 45.741 45.100 0.048 0.000 0.948 177 G HN 2.081 nan 8.290 nan 0.000 0.474 178 V N -0.210 119.677 119.914 -0.045 0.000 3.049 178 V HA 0.949 5.067 4.120 -0.003 0.000 0.309 178 V C -0.322 175.657 176.094 -0.192 0.000 1.148 178 V CA 0.547 62.737 62.300 -0.183 0.000 0.990 178 V CB 1.725 33.468 31.823 -0.132 0.000 1.039 178 V HN 2.503 nan 8.190 nan 0.000 0.430 179 A N 5.458 127.970 122.820 -0.512 0.000 2.593 179 A HA 1.075 5.393 4.320 -0.003 0.000 0.290 179 A C -0.999 176.221 177.584 -0.606 0.000 1.126 179 A CA -0.199 51.562 52.037 -0.461 0.000 0.695 179 A CB 2.263 21.031 19.000 -0.385 0.000 1.290 179 A HN 1.783 nan 8.150 nan 0.000 0.414 180 M N -0.550 118.906 119.600 -0.240 0.000 2.755 180 M HA 0.672 5.150 4.480 -0.003 0.000 0.276 180 M C -0.628 175.711 176.300 0.065 0.000 1.129 180 M CA -0.242 55.020 55.300 -0.064 0.000 0.832 180 M CB 1.435 33.980 32.600 -0.092 0.000 1.700 180 M HN 1.454 nan 8.290 nan 0.000 0.518 181 G N 2.181 111.060 108.800 0.132 0.000 2.513 181 G HA2 0.792 4.750 3.960 -0.003 0.000 0.317 181 G HA3 0.792 4.750 3.960 -0.003 0.000 0.317 181 G C -1.428 173.558 174.900 0.143 0.000 1.277 181 G CA -0.847 44.342 45.100 0.148 0.000 0.955 181 G HN 0.736 nan 8.290 nan 0.000 0.484 182 M N 0.985 120.685 119.600 0.167 0.000 2.664 182 M HA 0.600 5.078 4.480 -0.003 0.000 0.314 182 M C -0.803 175.774 176.300 0.461 0.000 1.200 182 M CA -0.950 54.485 55.300 0.224 0.000 0.916 182 M CB 2.642 35.305 32.600 0.104 0.000 1.717 182 M HN 0.754 nan 8.290 nan 0.000 0.470 183 Y N -0.765 119.816 120.300 0.468 0.000 2.689 183 Y HA 0.744 5.293 4.550 -0.003 0.000 0.333 183 Y C -1.727 174.520 175.900 0.578 0.000 1.190 183 Y CA -1.179 57.202 58.100 0.468 0.000 1.063 183 Y CB 1.718 40.356 38.460 0.298 0.000 1.294 183 Y HN 0.678 nan 8.280 nan 0.000 0.466 184 N N 1.459 120.452 118.700 0.488 0.000 2.666 184 N HA 0.126 4.864 4.740 -0.003 0.000 0.260 184 N C -1.986 173.670 175.510 0.243 0.000 1.077 184 N CA -0.539 52.675 53.050 0.272 0.000 1.026 184 N CB 2.538 41.135 38.487 0.182 0.000 1.653 184 N HN 0.867 nan 8.380 nan 0.000 0.533 185 Q N 1.063 121.014 119.800 0.253 0.000 2.306 185 Q HA 0.208 4.547 4.340 -0.003 0.000 0.241 185 Q C 0.258 176.266 176.000 0.013 0.000 0.948 185 Q CA -0.507 55.389 55.803 0.155 0.000 0.886 185 Q CB 1.458 30.308 28.738 0.186 0.000 1.227 185 Q HN 0.453 nan 8.270 nan 0.000 0.457 186 D N 1.298 121.686 120.400 -0.021 0.000 2.149 186 D HA -0.166 4.473 4.640 -0.003 0.000 0.198 186 D C 1.496 177.751 176.300 -0.076 0.000 0.990 186 D CA 1.147 55.097 54.000 -0.083 0.000 0.839 186 D CB 0.222 40.988 40.800 -0.056 0.000 0.948 186 D HN 0.369 nan 8.370 nan 0.000 0.460 187 K N 0.902 121.293 120.400 -0.015 0.000 2.059 187 K HA -0.110 4.208 4.320 -0.003 0.000 0.212 187 K C 2.207 178.802 176.600 -0.008 0.000 1.050 187 K CA 0.794 57.086 56.287 0.007 0.000 0.927 187 K CB -0.475 32.050 32.500 0.042 0.000 0.714 187 K HN 0.013 nan 8.250 nan 0.000 0.447 188 S N 1.250 116.941 115.700 -0.013 0.000 2.359 188 S HA -0.129 4.339 4.470 -0.003 0.000 0.224 188 S C 1.996 176.512 174.600 -0.139 0.000 1.035 188 S CA 1.306 59.494 58.200 -0.021 0.000 1.018 188 S CB -0.218 63.006 63.200 0.040 0.000 0.876 188 S HN 0.203 nan 8.310 nan 0.000 0.448 189 I N 2.014 122.426 120.570 -0.263 0.000 2.179 189 I HA -0.167 4.001 4.170 -0.003 0.000 0.242 189 I C 2.361 178.387 176.117 -0.153 0.000 1.088 189 I CA 1.408 62.497 61.300 -0.351 0.000 1.357 189 I CB -1.710 35.948 38.000 -0.570 0.000 1.051 189 I HN 0.388 nan 8.210 nan 0.000 0.409 190 E N 1.218 121.324 120.200 -0.157 0.000 2.033 190 E HA -0.253 4.095 4.350 -0.003 0.000 0.199 190 E C 1.851 178.366 176.600 -0.141 0.000 1.011 190 E CA 1.711 57.999 56.400 -0.188 0.000 0.815 190 E CB -0.213 29.442 29.700 -0.074 0.000 0.755 190 E HN 0.463 nan 8.360 nan 0.000 0.451 191 D N 0.436 120.857 120.400 0.034 0.000 2.116 191 D HA -0.200 4.438 4.640 -0.003 0.000 0.193 191 D C 1.655 178.026 176.300 0.118 0.000 0.998 191 D CA 0.912 54.989 54.000 0.127 0.000 0.836 191 D CB -0.593 40.270 40.800 0.104 0.000 0.951 191 D HN 0.159 nan 8.370 nan 0.000 0.449 192 F N 1.244 121.123 119.950 -0.119 0.000 2.065 192 F HA -0.312 4.213 4.527 -0.003 0.000 0.298 192 F C 2.294 177.954 175.800 -0.233 0.000 1.112 192 F CA 1.512 59.450 58.000 -0.102 0.000 1.212 192 F CB 0.091 39.030 39.000 -0.101 0.000 0.975 192 F HN -0.022 nan 8.300 nan 0.000 0.476 193 A N -0.057 122.375 122.820 -0.648 0.000 1.877 193 A HA -0.254 4.064 4.320 -0.003 0.000 0.216 193 A C 1.967 179.026 177.584 -0.875 0.000 1.186 193 A CA 1.855 52.946 52.037 -1.578 0.000 0.620 193 A CB -1.332 16.708 19.000 -1.600 0.000 0.822 193 A HN 0.579 nan 8.150 nan 0.000 0.443 194 H N 0.144 119.043 119.070 -0.285 0.000 2.319 194 H HA -0.077 4.477 4.556 -0.003 0.000 0.299 194 H C 2.609 177.902 175.328 -0.058 0.000 1.092 194 H CA 1.718 57.731 56.048 -0.058 0.000 1.302 194 H CB -0.550 29.253 29.762 0.068 0.000 1.373 194 H HN 0.478 nan 8.280 nan 0.000 0.497 195 S N 0.226 116.002 115.700 0.127 0.000 2.382 195 S HA -0.126 4.343 4.470 -0.003 0.000 0.228 195 S C 2.483 177.181 174.600 0.163 0.000 1.027 195 S CA 1.205 59.522 58.200 0.195 0.000 0.991 195 S CB -0.090 63.308 63.200 0.330 0.000 0.823 195 S HN 0.347 nan 8.310 nan 0.000 0.469 196 S N 1.226 116.938 115.700 0.019 0.000 2.343 196 S HA -0.002 4.466 4.470 -0.003 0.000 0.219 196 S C 1.580 176.083 174.600 -0.163 0.000 1.033 196 S CA 1.208 59.384 58.200 -0.041 0.000 1.014 196 S CB -0.613 62.355 63.200 -0.386 0.000 0.915 196 S HN 0.531 nan 8.310 nan 0.000 0.435 197 F N 1.952 121.726 119.950 -0.294 0.000 2.120 197 F HA -0.226 4.299 4.527 -0.003 0.000 0.300 197 F C 2.872 178.605 175.800 -0.112 0.000 1.095 197 F CA 1.183 58.984 58.000 -0.331 0.000 1.249 197 F CB -0.390 37.835 39.000 -1.291 0.000 0.995 197 F HN 0.249 nan 8.300 nan 0.000 0.480 198 Q N -0.449 119.382 119.800 0.053 0.000 1.993 198 Q HA -0.279 4.059 4.340 -0.003 0.000 0.202 198 Q C 2.205 178.192 176.000 -0.023 0.000 0.984 198 Q CA 1.932 57.804 55.803 0.116 0.000 0.837 198 Q CB -0.376 28.436 28.738 0.123 0.000 0.902 198 Q HN 0.312 nan 8.270 nan 0.000 0.423 199 M N 0.567 120.080 119.600 -0.146 0.000 2.260 199 M HA -0.156 4.323 4.480 -0.003 0.000 0.261 199 M C 1.706 177.848 176.300 -0.264 0.000 1.066 199 M CA 1.815 56.907 55.300 -0.346 0.000 1.082 199 M CB -0.280 31.803 32.600 -0.862 0.000 1.388 199 M HN 0.183 nan 8.290 nan 0.000 0.419 200 A N -0.883 121.857 122.820 -0.134 0.000 2.119 200 A HA 0.080 4.398 4.320 -0.003 0.000 0.216 200 A C 2.045 179.433 177.584 -0.325 0.000 1.152 200 A CA 0.973 52.921 52.037 -0.148 0.000 0.708 200 A CB -0.632 18.386 19.000 0.030 0.000 0.805 200 A HN 0.574 nan 8.150 nan 0.000 0.460 201 L N -1.368 119.703 121.223 -0.253 0.000 2.168 201 L HA -0.029 4.309 4.340 -0.003 0.000 0.203 201 L C 2.717 179.454 176.870 -0.221 0.000 1.078 201 L CA 0.861 55.548 54.840 -0.256 0.000 0.780 201 L CB -0.448 41.563 42.059 -0.079 0.000 0.939 201 L HN 0.283 nan 8.230 nan 0.000 0.451 202 S N -0.284 115.303 115.700 -0.189 0.000 2.359 202 S HA -0.106 4.362 4.470 -0.003 0.000 0.222 202 S C 1.061 175.483 174.600 -0.296 0.000 1.038 202 S CA 1.282 59.371 58.200 -0.185 0.000 1.051 202 S CB -0.096 63.006 63.200 -0.162 0.000 0.944 202 S HN 0.212 nan 8.310 nan 0.000 0.433 203 K N 0.497 120.636 120.400 -0.436 0.000 2.117 203 K HA 0.369 4.688 4.320 -0.003 0.000 0.240 203 K C 0.519 176.685 176.600 -0.723 0.000 1.031 203 K CA 0.007 55.840 56.287 -0.756 0.000 0.909 203 K CB 0.296 32.119 32.500 -1.129 0.000 1.097 203 K HN 0.287 nan 8.250 nan 0.000 0.492 204 G N 1.318 109.538 108.800 -0.965 0.000 4.873 204 G HA2 0.299 4.257 3.960 -0.003 0.000 0.314 204 G HA3 0.299 4.257 3.960 -0.003 0.000 0.314 204 G C -0.979 173.702 174.900 -0.363 0.000 1.426 204 G CA -0.471 44.307 45.100 -0.536 0.000 1.136 204 G HN 0.268 nan 8.290 nan 0.000 0.589 205 W N 0.188 121.401 121.300 -0.147 0.000 3.031 205 W HA 0.431 5.089 4.660 -0.003 0.000 0.337 205 W C -2.344 174.024 176.519 -0.251 0.000 1.187 205 W CA -2.998 54.265 57.345 -0.137 0.000 1.166 205 W CB 0.765 30.201 29.460 -0.040 0.000 1.437 205 W HN 0.027 nan 8.180 nan 0.000 0.551 206 P HA 0.178 nan 4.420 nan 0.000 0.271 206 P C -0.815 176.295 177.300 -0.317 0.000 1.233 206 P CA -0.042 62.653 63.100 -0.675 0.000 0.789 206 P CB 1.294 31.837 31.700 -1.928 0.000 0.951 207 L N 1.957 123.016 121.223 -0.273 0.000 2.381 207 L HA 0.510 4.848 4.340 -0.003 0.000 0.274 207 L C -1.486 175.354 176.870 -0.050 0.000 0.988 207 L CA -0.897 53.981 54.840 0.063 0.000 0.824 207 L CB 1.070 43.329 42.059 0.334 0.000 1.263 207 L HN 0.182 nan 8.230 nan 0.000 0.410 208 Y N 4.841 125.239 120.300 0.163 0.000 2.567 208 Y HA 0.698 5.247 4.550 -0.003 0.000 0.333 208 Y C -0.436 175.577 175.900 0.187 0.000 1.106 208 Y CA -1.068 57.052 58.100 0.033 0.000 1.157 208 Y CB 1.727 40.067 38.460 -0.200 0.000 1.277 208 Y HN 0.521 nan 8.280 nan 0.000 0.490 209 L N 3.090 124.460 121.223 0.246 0.000 2.415 209 L HA 0.452 4.790 4.340 -0.003 0.000 0.268 209 L C -0.707 176.187 176.870 0.041 0.000 0.984 209 L CA -0.409 54.511 54.840 0.133 0.000 0.853 209 L CB 0.878 42.912 42.059 -0.041 0.000 1.215 209 L HN 0.832 nan 8.230 nan 0.000 0.419 210 S N 3.271 119.069 115.700 0.164 0.000 2.584 210 S HA 0.768 5.236 4.470 -0.003 0.000 0.273 210 S C 0.084 174.726 174.600 0.069 0.000 1.311 210 S CA -0.319 57.931 58.200 0.084 0.000 1.034 210 S CB 2.146 65.572 63.200 0.378 0.000 0.939 210 S HN 0.734 nan 8.310 nan 0.000 0.513 211 T N 0.346 114.927 114.554 0.045 0.000 2.718 211 T HA 0.435 4.783 4.350 -0.003 0.000 0.306 211 T C -1.274 173.488 174.700 0.103 0.000 1.485 211 T CA -0.814 61.355 62.100 0.115 0.000 0.997 211 T CB 1.336 70.384 68.868 0.299 0.000 1.504 211 T HN 0.679 nan 8.240 nan 0.000 0.497 212 K N 1.911 122.371 120.400 0.100 0.000 3.045 212 K HA 0.182 4.500 4.320 -0.003 0.000 0.211 212 K C 0.735 177.392 176.600 0.094 0.000 1.141 212 K CA -0.194 56.140 56.287 0.079 0.000 1.036 212 K CB -0.020 32.508 32.500 0.046 0.000 0.851 212 K HN 0.505 nan 8.250 nan 0.000 0.462 213 N N -0.639 118.143 118.700 0.136 0.000 2.635 213 N HA -0.120 4.618 4.740 -0.003 0.000 0.191 213 N C 0.736 176.299 175.510 0.088 0.000 1.155 213 N CA 1.167 54.288 53.050 0.119 0.000 0.927 213 N CB 0.054 38.608 38.487 0.112 0.000 0.976 213 N HN -0.069 nan 8.380 nan 0.000 0.448 214 T N -0.309 114.290 114.554 0.075 0.000 3.031 214 T HA 0.270 4.618 4.350 -0.003 0.000 0.254 214 T C 1.600 176.324 174.700 0.040 0.000 1.060 214 T CA 0.337 62.469 62.100 0.053 0.000 1.135 214 T CB 0.055 68.949 68.868 0.044 0.000 0.896 214 T HN 0.205 nan 8.240 nan 0.000 0.472 215 I N 0.500 121.091 120.570 0.035 0.000 2.339 215 I HA 0.135 4.304 4.170 -0.003 0.000 0.245 215 I C 0.504 176.636 176.117 0.024 0.000 1.096 215 I CA 0.984 62.295 61.300 0.018 0.000 1.408 215 I CB 0.091 38.092 38.000 0.001 0.000 1.092 215 I HN 0.050 nan 8.210 nan 0.000 0.423 216 L N 1.796 123.046 121.223 0.045 0.000 2.589 216 L HA 0.240 4.578 4.340 -0.003 0.000 0.244 216 L C 1.075 178.009 176.870 0.107 0.000 1.159 216 L CA -0.168 54.715 54.840 0.072 0.000 1.074 216 L CB 0.338 42.449 42.059 0.087 0.000 1.391 216 L HN 0.083 nan 8.230 nan 0.000 0.423 217 K N 0.200 120.648 120.400 0.079 0.000 2.281 217 K HA -0.195 4.124 4.320 -0.003 0.000 0.203 217 K C 1.354 178.006 176.600 0.086 0.000 1.046 217 K CA 1.334 57.666 56.287 0.075 0.000 0.938 217 K CB 0.196 32.730 32.500 0.055 0.000 0.737 217 K HN 0.282 nan 8.250 nan 0.000 0.458 218 K N -0.598 119.864 120.400 0.104 0.000 2.161 218 K HA 0.029 4.347 4.320 -0.003 0.000 0.205 218 K C 1.724 178.414 176.600 0.151 0.000 1.035 218 K CA 0.607 56.952 56.287 0.097 0.000 0.970 218 K CB -0.510 32.028 32.500 0.063 0.000 0.866 218 K HN 0.013 nan 8.250 nan 0.000 0.461 219 Y N 2.032 122.387 120.300 0.091 0.000 2.070 219 Y HA -0.292 4.256 4.550 -0.004 0.000 0.280 219 Y C 1.425 177.483 175.900 0.263 0.000 1.148 219 Y CA 2.150 60.352 58.100 0.169 0.000 1.125 219 Y CB -0.061 38.492 38.460 0.154 0.000 0.975 219 Y HN 0.127 nan 8.280 nan 0.000 0.492 220 D N -1.117 119.532 120.400 0.416 0.000 2.224 220 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 220 D C 2.245 178.692 176.300 0.246 0.000 0.965 220 D CA 1.151 55.350 54.000 0.331 0.000 0.852 220 D CB -0.636 40.285 40.800 0.202 0.000 0.947 220 D HN 0.492 nan 8.370 nan 0.000 0.494 221 G N 0.384 109.281 108.800 0.163 0.000 2.432 221 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.219 221 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.219 221 G C 1.782 176.730 174.900 0.080 0.000 1.135 221 G CA 0.482 45.629 45.100 0.079 0.000 0.767 221 G HN 0.129 nan 8.290 nan 0.000 0.550 222 R N -0.185 120.375 120.500 0.100 0.000 2.073 222 R HA 0.003 4.341 4.340 -0.003 0.000 0.234 222 R C 2.216 178.525 176.300 0.015 0.000 1.134 222 R CA 1.229 57.337 56.100 0.013 0.000 0.952 222 R CB -0.715 29.533 30.300 -0.087 0.000 0.850 222 R HN 0.373 nan 8.270 nan 0.000 0.433 223 F N 0.799 120.752 119.950 0.005 0.000 2.102 223 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 223 F C 2.364 178.162 175.800 -0.004 0.000 1.105 223 F CA 1.833 59.839 58.000 0.010 0.000 1.239 223 F CB -0.478 38.500 39.000 -0.038 0.000 0.991 223 F HN 0.050 nan 8.300 nan 0.000 0.474 224 K N 0.381 120.851 120.400 0.115 0.000 2.009 224 K HA -0.217 4.102 4.320 -0.003 0.000 0.210 224 K C 1.769 178.423 176.600 0.091 0.000 1.049 224 K CA 2.113 58.380 56.287 -0.035 0.000 0.929 224 K CB -0.332 31.946 32.500 -0.370 0.000 0.714 224 K HN 0.133 nan 8.250 nan 0.000 0.440 225 D N 0.880 121.316 120.400 0.060 0.000 2.087 225 D HA -0.184 4.454 4.640 -0.003 0.000 0.192 225 D C 2.024 178.387 176.300 0.105 0.000 0.993 225 D CA 1.334 55.377 54.000 0.072 0.000 0.828 225 D CB -0.348 40.473 40.800 0.034 0.000 0.968 225 D HN 0.302 nan 8.370 nan 0.000 0.448 226 I N 0.055 120.676 120.570 0.084 0.000 2.335 226 I HA -0.263 3.906 4.170 -0.003 0.000 0.251 226 I C 2.135 178.326 176.117 0.122 0.000 1.129 226 I CA 0.695 62.029 61.300 0.057 0.000 1.402 226 I CB -0.163 37.817 38.000 -0.033 0.000 1.069 226 I HN -0.111 nan 8.210 nan 0.000 0.424 227 F N 0.861 120.806 119.950 -0.009 0.000 2.259 227 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 227 F C 2.665 178.562 175.800 0.161 0.000 1.088 227 F CA 1.398 59.403 58.000 0.008 0.000 1.358 227 F CB -0.396 38.583 39.000 -0.035 0.000 1.040 227 F HN 0.048 nan 8.300 nan 0.000 0.505 228 Q N 0.359 120.373 119.800 0.356 0.000 2.062 228 Q HA -0.131 4.207 4.340 -0.003 0.000 0.196 228 Q C 2.056 178.174 176.000 0.195 0.000 0.967 228 Q CA 1.642 57.646 55.803 0.334 0.000 0.832 228 Q CB -0.207 28.700 28.738 0.280 0.000 0.899 228 Q HN 0.387 nan 8.270 nan 0.000 0.442 229 E N -0.059 120.212 120.200 0.119 0.000 2.021 229 E HA -0.214 4.135 4.350 -0.003 0.000 0.200 229 E C 1.844 178.451 176.600 0.011 0.000 1.015 229 E CA 1.889 58.318 56.400 0.049 0.000 0.824 229 E CB -0.282 29.434 29.700 0.027 0.000 0.762 229 E HN 0.405 nan 8.360 nan 0.000 0.454 230 I N 0.218 120.788 120.570 -0.000 0.000 2.423 230 I HA -0.283 3.885 4.170 -0.003 0.000 0.254 230 I C 2.143 178.192 176.117 -0.114 0.000 1.151 230 I CA 0.826 62.108 61.300 -0.031 0.000 1.421 230 I CB -0.266 37.676 38.000 -0.097 0.000 1.079 230 I HN 0.254 nan 8.210 nan 0.000 0.431 231 Y N 2.120 122.182 120.300 -0.398 0.000 2.109 231 Y HA -0.261 4.287 4.550 -0.003 0.000 0.281 231 Y C 2.295 177.969 175.900 -0.376 0.000 1.113 231 Y CA 1.603 59.236 58.100 -0.779 0.000 1.098 231 Y CB -0.613 37.474 38.460 -0.622 0.000 0.996 231 Y HN 0.146 nan 8.280 nan 0.000 0.485 232 D N 0.457 120.655 120.400 -0.335 0.000 2.126 232 D HA -0.254 4.384 4.640 -0.003 0.000 0.190 232 D C 2.008 178.142 176.300 -0.278 0.000 1.001 232 D CA 2.047 55.843 54.000 -0.340 0.000 0.841 232 D CB -0.460 40.277 40.800 -0.105 0.000 0.949 232 D HN 0.389 nan 8.370 nan 0.000 0.446 233 K N 0.137 120.430 120.400 -0.179 0.000 2.362 233 K HA -0.094 4.224 4.320 -0.003 0.000 0.200 233 K C 1.334 177.823 176.600 -0.186 0.000 1.046 233 K CA 0.981 57.182 56.287 -0.144 0.000 0.952 233 K CB 0.258 32.710 32.500 -0.080 0.000 0.753 233 K HN 0.139 nan 8.250 nan 0.000 0.466 234 Q N -2.305 117.342 119.800 -0.256 0.000 2.043 234 Q HA 0.086 4.424 4.340 -0.003 0.000 0.219 234 Q C -0.100 175.458 176.000 -0.738 0.000 0.762 234 Q CA -0.094 55.464 55.803 -0.408 0.000 0.943 234 Q CB 0.867 29.411 28.738 -0.322 0.000 1.194 234 Q HN 0.229 nan 8.270 nan 0.000 0.447 235 Y N -1.241 118.782 120.300 -0.462 0.000 2.459 235 Y HA 0.148 4.696 4.550 -0.003 0.000 0.271 235 Y C 1.735 177.315 175.900 -0.532 0.000 1.063 235 Y CA -0.192 57.647 58.100 -0.435 0.000 1.216 235 Y CB 0.618 38.702 38.460 -0.627 0.000 1.335 235 Y HN -0.142 nan 8.280 nan 0.000 0.550 236 K N 1.162 121.091 120.400 -0.785 0.000 2.030 236 K HA -0.263 4.056 4.320 -0.003 0.000 0.222 236 K C 2.381 178.863 176.600 -0.196 0.000 1.056 236 K CA 2.321 58.152 56.287 -0.759 0.000 0.957 236 K CB -0.786 31.337 32.500 -0.629 0.000 0.727 236 K HN 0.134 nan 8.250 nan 0.000 0.452 237 S N -0.134 115.476 115.700 -0.149 0.000 2.392 237 S HA -0.304 4.165 4.470 -0.003 0.000 0.225 237 S C 2.021 176.655 174.600 0.057 0.000 1.041 237 S CA 2.166 60.342 58.200 -0.040 0.000 1.100 237 S CB -0.528 62.630 63.200 -0.070 0.000 1.029 237 S HN 0.547 nan 8.310 nan 0.000 0.424 238 Q N -0.773 119.076 119.800 0.081 0.000 2.133 238 Q HA -0.160 4.178 4.340 -0.003 0.000 0.208 238 Q C 1.996 178.147 176.000 0.252 0.000 0.991 238 Q CA 1.956 57.850 55.803 0.152 0.000 0.867 238 Q CB -0.390 28.453 28.738 0.175 0.000 0.911 238 Q HN 0.589 nan 8.270 nan 0.000 0.417 239 F N 1.373 121.378 119.950 0.091 0.000 2.134 239 F HA -0.179 4.346 4.527 -0.003 0.000 0.299 239 F C 2.330 178.215 175.800 0.142 0.000 1.097 239 F CA 1.111 59.204 58.000 0.155 0.000 1.264 239 F CB -0.323 38.845 39.000 0.280 0.000 1.001 239 F HN 0.053 nan 8.300 nan 0.000 0.479 240 E N 0.194 120.576 120.200 0.303 0.000 2.038 240 E HA -0.237 4.112 4.350 -0.003 0.000 0.195 240 E C 2.472 179.154 176.600 0.138 0.000 1.000 240 E CA 1.357 57.878 56.400 0.201 0.000 0.803 240 E CB -1.071 28.706 29.700 0.129 0.000 0.750 240 E HN 0.327 nan 8.360 nan 0.000 0.448 241 A N 1.129 124.011 122.820 0.102 0.000 2.084 241 A HA -0.197 4.121 4.320 -0.003 0.000 0.221 241 A C 1.974 179.589 177.584 0.052 0.000 1.161 241 A CA 1.349 53.424 52.037 0.063 0.000 0.653 241 A CB -0.196 18.830 19.000 0.044 0.000 0.802 241 A HN 0.081 nan 8.150 nan 0.000 0.457 242 Q N -1.134 118.698 119.800 0.053 0.000 2.198 242 Q HA 0.085 4.423 4.340 -0.003 0.000 0.209 242 Q C -0.403 175.634 176.000 0.062 0.000 0.848 242 Q CA -0.080 55.734 55.803 0.018 0.000 0.974 242 Q CB 0.469 29.169 28.738 -0.064 0.000 1.115 242 Q HN 0.482 nan 8.270 nan 0.000 0.494 243 K N 0.045 120.516 120.400 0.117 0.000 3.035 243 K HA -0.198 4.121 4.320 -0.003 0.000 0.262 243 K C -0.137 176.618 176.600 0.258 0.000 1.024 243 K CA 0.685 57.078 56.287 0.176 0.000 0.748 243 K CB -2.061 30.525 32.500 0.144 0.000 1.247 243 K HN 0.361 nan 8.250 nan 0.000 0.482 244 I N -0.136 120.580 120.570 0.243 0.000 2.863 244 I HA 0.575 4.744 4.170 -0.003 0.000 0.311 244 I C 0.695 177.139 176.117 0.545 0.000 1.026 244 I CA -0.943 60.486 61.300 0.215 0.000 1.077 244 I CB 1.623 39.533 38.000 -0.151 0.000 1.262 244 I HN 0.111 nan 8.210 nan 0.000 0.461 245 W N 1.868 123.408 121.300 0.401 0.000 3.179 245 W HA 0.574 5.232 4.660 -0.003 0.000 0.372 245 W C -2.044 174.717 176.519 0.404 0.000 1.137 245 W CA -1.033 56.577 57.345 0.442 0.000 1.100 245 W CB 1.103 30.670 29.460 0.178 0.000 1.503 245 W HN 0.439 nan 8.180 nan 0.000 0.601 246 Y N 0.812 121.251 120.300 0.232 0.000 2.480 246 Y HA 0.482 5.030 4.550 -0.003 0.000 0.329 246 Y C -1.310 174.549 175.900 -0.068 0.000 1.127 246 Y CA -0.762 57.224 58.100 -0.190 0.000 1.037 246 Y CB 1.677 39.652 38.460 -0.807 0.000 1.320 246 Y HN 0.562 nan 8.280 nan 0.000 0.446 247 E N 2.984 122.537 120.200 -1.080 0.000 2.433 247 E HA 0.211 4.559 4.350 -0.003 0.000 0.278 247 E C -1.918 174.281 176.600 -0.669 0.000 0.976 247 E CA -1.247 54.726 56.400 -0.712 0.000 0.793 247 E CB 2.515 32.151 29.700 -0.107 0.000 1.311 247 E HN 0.718 nan 8.360 nan 0.000 0.460 248 H N 0.677 119.523 119.070 -0.373 0.000 2.517 248 H HA 0.542 5.096 4.556 -0.003 0.000 0.346 248 H C -0.397 174.895 175.328 -0.060 0.000 1.222 248 H CA 0.008 55.964 56.048 -0.154 0.000 1.314 248 H CB 0.937 30.669 29.762 -0.050 0.000 1.609 248 H HN 0.296 nan 8.280 nan 0.000 0.571 249 R N 1.256 121.162 120.500 -0.989 0.000 3.142 249 R HA 0.437 4.776 4.340 -0.003 0.000 0.260 249 R C -1.373 174.561 176.300 -0.610 0.000 1.129 249 R CA -0.843 54.908 56.100 -0.581 0.000 0.976 249 R CB 0.730 30.816 30.300 -0.358 0.000 1.396 249 R HN 0.600 nan 8.270 nan 0.000 0.434 250 L N 1.422 122.477 121.223 -0.279 0.000 2.410 250 L HA 0.443 4.781 4.340 -0.003 0.000 0.270 250 L C 1.709 178.525 176.870 -0.090 0.000 0.983 250 L CA -0.512 54.249 54.840 -0.131 0.000 0.822 250 L CB 2.182 44.203 42.059 -0.062 0.000 1.285 250 L HN 0.569 nan 8.230 nan 0.000 0.409 251 I N 1.116 121.682 120.570 -0.006 0.000 2.113 251 I HA -0.352 3.816 4.170 -0.003 0.000 0.242 251 I C 1.700 177.831 176.117 0.023 0.000 1.057 251 I CA 1.557 62.898 61.300 0.069 0.000 1.314 251 I CB -0.137 37.930 38.000 0.112 0.000 1.022 251 I HN 0.782 nan 8.210 nan 0.000 0.408 252 D N 0.894 121.297 120.400 0.005 0.000 2.133 252 D HA -0.221 4.417 4.640 -0.003 0.000 0.192 252 D C 1.779 178.049 176.300 -0.050 0.000 1.001 252 D CA 1.680 55.675 54.000 -0.010 0.000 0.844 252 D CB -0.449 40.345 40.800 -0.011 0.000 0.944 252 D HN 0.451 nan 8.370 nan 0.000 0.447 253 D N -0.069 120.279 120.400 -0.087 0.000 2.103 253 D HA -0.083 4.555 4.640 -0.003 0.000 0.199 253 D C 2.233 178.404 176.300 -0.215 0.000 0.978 253 D CA 0.391 54.312 54.000 -0.131 0.000 0.829 253 D CB -0.074 40.644 40.800 -0.136 0.000 0.981 253 D HN 0.055 nan 8.370 nan 0.000 0.464 254 M N 1.196 120.622 119.600 -0.291 0.000 2.073 254 M HA -0.167 4.311 4.480 -0.003 0.000 0.258 254 M C 2.611 178.606 176.300 -0.507 0.000 1.070 254 M CA 1.131 56.106 55.300 -0.541 0.000 1.103 254 M CB -1.043 31.144 32.600 -0.689 0.000 1.321 254 M HN 0.020 nan 8.290 nan 0.000 0.405 255 V N -1.193 118.570 119.914 -0.253 0.000 2.324 255 V HA -0.233 3.885 4.120 -0.003 0.000 0.250 255 V C 2.338 178.400 176.094 -0.054 0.000 1.060 255 V CA 2.089 64.354 62.300 -0.058 0.000 1.042 255 V CB -1.886 30.002 31.823 0.109 0.000 0.650 255 V HN 0.395 nan 8.190 nan 0.000 0.450 256 A N 0.006 122.775 122.820 -0.085 0.000 1.841 256 A HA -0.251 4.068 4.320 -0.003 0.000 0.214 256 A C 2.390 179.921 177.584 -0.088 0.000 1.195 256 A CA 2.195 54.194 52.037 -0.064 0.000 0.611 256 A CB -0.961 17.997 19.000 -0.070 0.000 0.835 256 A HN 0.700 nan 8.150 nan 0.000 0.443 257 Q N -0.378 119.319 119.800 -0.173 0.000 2.082 257 Q HA -0.292 4.046 4.340 -0.003 0.000 0.211 257 Q C 2.160 178.062 176.000 -0.163 0.000 1.002 257 Q CA 2.611 58.283 55.803 -0.219 0.000 0.868 257 Q CB -0.463 28.041 28.738 -0.390 0.000 0.931 257 Q HN 0.598 nan 8.270 nan 0.000 0.414 258 A N 0.699 123.405 122.820 -0.189 0.000 1.873 258 A HA -0.257 4.062 4.320 -0.003 0.000 0.218 258 A C 2.102 179.912 177.584 0.377 0.000 1.193 258 A CA 2.106 54.179 52.037 0.060 0.000 0.629 258 A CB -0.670 18.368 19.000 0.062 0.000 0.826 258 A HN 0.506 nan 8.150 nan 0.000 0.447 259 M N -0.094 119.665 119.600 0.264 0.000 2.073 259 M HA -0.143 4.335 4.480 -0.003 0.000 0.258 259 M C 1.103 177.455 176.300 0.086 0.000 1.070 259 M CA 1.591 56.999 55.300 0.180 0.000 1.103 259 M CB -1.296 31.326 32.600 0.037 0.000 1.321 259 M HN 0.324 nan 8.290 nan 0.000 0.405 260 K N 0.432 120.862 120.400 0.050 0.000 3.100 260 K HA 0.175 4.493 4.320 -0.003 0.000 0.256 260 K C 0.288 176.926 176.600 0.064 0.000 1.146 260 K CA -0.183 56.115 56.287 0.018 0.000 1.233 260 K CB 0.001 32.490 32.500 -0.018 0.000 1.226 260 K HN 0.102 nan 8.250 nan 0.000 0.442 261 S N 0.437 116.247 115.700 0.183 0.000 2.709 261 S HA 0.175 4.644 4.470 -0.003 0.000 0.302 261 S C 0.382 175.180 174.600 0.331 0.000 1.127 261 S CA -0.783 57.548 58.200 0.218 0.000 0.905 261 S CB 1.292 64.622 63.200 0.216 0.000 1.151 261 S HN 0.441 nan 8.310 nan 0.000 0.510 262 E N 0.538 120.892 120.200 0.258 0.000 2.498 262 E HA 0.498 4.846 4.350 -0.003 0.000 0.203 262 E C 0.960 177.671 176.600 0.184 0.000 1.013 262 E CA -0.016 56.526 56.400 0.237 0.000 0.927 262 E CB 0.101 29.878 29.700 0.128 0.000 1.012 262 E HN 1.071 nan 8.360 nan 0.000 0.482 263 G N 0.853 109.732 108.800 0.132 0.000 2.512 263 G HA2 0.061 4.019 3.960 -0.003 0.000 0.210 263 G HA3 0.061 4.019 3.960 -0.003 0.000 0.210 263 G C 0.516 175.289 174.900 -0.210 0.000 1.295 263 G CA -0.206 44.785 45.100 -0.181 0.000 0.934 263 G HN 1.113 nan 8.290 nan 0.000 0.554 264 G N -1.505 106.874 108.800 -0.702 0.000 2.462 264 G HA2 0.443 4.401 3.960 -0.003 0.000 0.283 264 G HA3 0.443 4.401 3.960 -0.003 0.000 0.283 264 G C 0.019 174.514 174.900 -0.675 0.000 1.043 264 G CA 1.181 45.541 45.100 -1.233 0.000 1.300 264 G HN 2.536 nan 8.290 nan 0.000 0.518 265 F N -0.724 118.938 119.950 -0.481 0.000 2.765 265 F HA 0.647 5.172 4.527 -0.003 0.000 0.313 265 F C -0.985 174.948 175.800 0.223 0.000 1.136 265 F CA -2.351 55.683 58.000 0.057 0.000 0.952 265 F CB 0.521 39.590 39.000 0.116 0.000 1.268 265 F HN 0.161 nan 8.300 nan 0.000 0.441 266 I N 2.375 123.268 120.570 0.539 0.000 2.385 266 I HA 0.216 4.384 4.170 -0.003 0.000 0.294 266 I C -1.049 175.489 176.117 0.702 0.000 0.988 266 I CA -0.427 61.158 61.300 0.475 0.000 1.265 266 I CB 1.229 39.444 38.000 0.359 0.000 1.388 266 I HN 0.828 nan 8.210 nan 0.000 0.480 267 W N 7.177 128.704 121.300 0.379 0.000 2.424 267 W HA 0.691 5.349 4.660 -0.003 0.000 0.318 267 W C -0.986 175.675 176.519 0.237 0.000 1.016 267 W CA -1.873 55.687 57.345 0.358 0.000 1.268 267 W CB 1.445 31.106 29.460 0.335 0.000 1.297 267 W HN 0.559 nan 8.180 nan 0.000 0.428 268 A N 5.429 128.571 122.820 0.537 0.000 2.252 268 A HA 0.599 4.917 4.320 -0.003 0.000 0.309 268 A C -0.666 177.055 177.584 0.228 0.000 1.285 268 A CA -0.220 51.980 52.037 0.272 0.000 0.900 268 A CB 0.082 19.112 19.000 0.050 0.000 1.157 268 A HN 0.585 nan 8.150 nan 0.000 0.536 269 C N 2.817 122.155 119.300 0.063 0.000 2.341 269 C HA 0.472 4.931 4.460 -0.003 0.000 0.338 269 C C 1.589 176.585 174.990 0.011 0.000 1.257 269 C CA -0.536 58.455 59.018 -0.047 0.000 1.883 269 C CB 1.243 28.786 27.740 -0.328 0.000 2.334 269 C HN 0.980 nan 8.230 nan 0.000 0.524 270 K N 2.797 123.163 120.400 -0.057 0.000 2.354 270 K HA 0.038 4.357 4.320 -0.003 0.000 0.194 270 K C 0.783 177.246 176.600 -0.227 0.000 1.038 270 K CA 0.131 56.273 56.287 -0.243 0.000 1.052 270 K CB -0.100 32.108 32.500 -0.488 0.000 0.861 270 K HN 0.804 nan 8.250 nan 0.000 0.535 271 N N 0.873 119.520 118.700 -0.087 0.000 2.329 271 N HA -0.158 4.580 4.740 -0.003 0.000 0.237 271 N C -1.145 174.354 175.510 -0.020 0.000 1.258 271 N CA 0.719 53.793 53.050 0.040 0.000 0.866 271 N CB 0.233 38.720 38.487 0.001 0.000 1.102 271 N HN -0.103 nan 8.380 nan 0.000 0.440 272 Y N 1.511 121.773 120.300 -0.065 0.000 2.377 272 Y HA 0.271 4.819 4.550 -0.003 0.000 0.339 272 Y C 0.719 176.577 175.900 -0.070 0.000 1.011 272 Y CA -0.617 57.443 58.100 -0.066 0.000 1.093 272 Y CB 0.882 39.294 38.460 -0.079 0.000 1.201 272 Y HN 0.599 nan 8.280 nan 0.000 0.455 273 D N 0.013 120.452 120.400 0.063 0.000 3.831 273 D HA -0.181 4.458 4.640 -0.003 0.000 0.276 273 D C 0.114 176.410 176.300 -0.007 0.000 2.100 273 D CA 1.164 55.173 54.000 0.015 0.000 1.140 273 D CB -0.704 40.110 40.800 0.023 0.000 0.949 273 D HN 0.863 nan 8.370 nan 0.000 1.144 274 G N -1.141 107.654 108.800 -0.008 0.000 3.015 274 G HA2 0.583 4.541 3.960 -0.003 0.000 0.281 274 G HA3 0.583 4.541 3.960 -0.003 0.000 0.281 274 G C -0.801 174.099 174.900 -0.001 0.000 1.386 274 G CA 0.484 45.578 45.100 -0.011 0.000 0.959 274 G HN 0.648 nan 8.290 nan 0.000 0.522 275 D N -2.461 117.942 120.400 0.005 0.000 4.359 275 D HA 0.034 4.673 4.640 -0.003 0.000 0.344 275 D C -0.664 175.644 176.300 0.014 0.000 1.642 275 D CA -0.218 53.786 54.000 0.007 0.000 0.981 275 D CB 1.205 42.009 40.800 0.007 0.000 1.479 275 D HN 0.419 nan 8.370 nan 0.000 0.647 276 V N 2.286 122.209 119.914 0.016 0.000 2.096 276 V HA 0.390 4.509 4.120 -0.003 0.000 0.259 276 V C -1.207 174.905 176.094 0.030 0.000 1.420 276 V CA 0.731 63.042 62.300 0.020 0.000 1.336 276 V CB -1.058 30.773 31.823 0.013 0.000 1.394 276 V HN 0.458 nan 8.190 nan 0.000 0.494 277 Q N 2.446 122.271 119.800 0.041 0.000 2.919 277 Q HA 0.306 4.644 4.340 -0.003 0.000 0.323 277 Q C -0.392 175.653 176.000 0.075 0.000 0.829 277 Q CA -0.336 55.503 55.803 0.059 0.000 0.803 277 Q CB 0.930 29.710 28.738 0.069 0.000 1.423 277 Q HN 0.135 nan 8.270 nan 0.000 0.478 278 S N 0.177 115.941 115.700 0.107 0.000 4.120 278 S HA 0.144 4.612 4.470 -0.003 0.000 0.196 278 S C -0.502 174.175 174.600 0.127 0.000 1.447 278 S CA -0.168 58.113 58.200 0.135 0.000 0.939 278 S CB -0.616 62.693 63.200 0.182 0.000 1.496 278 S HN 0.482 nan 8.310 nan 0.000 0.460 279 D N 1.507 121.943 120.400 0.060 0.000 2.191 279 D HA 0.004 4.642 4.640 -0.003 0.000 0.221 279 D C 1.772 178.059 176.300 -0.021 0.000 1.006 279 D CA 0.882 54.869 54.000 -0.022 0.000 0.910 279 D CB -0.501 40.265 40.800 -0.057 0.000 1.031 279 D HN 0.478 nan 8.370 nan 0.000 0.447 280 S N 0.337 116.031 115.700 -0.009 0.000 2.500 280 S HA -0.062 4.407 4.470 -0.003 0.000 0.239 280 S C 2.103 176.736 174.600 0.055 0.000 0.989 280 S CA 0.271 58.471 58.200 0.001 0.000 0.951 280 S CB 0.031 63.231 63.200 -0.001 0.000 0.759 280 S HN 0.089 nan 8.310 nan 0.000 0.523 281 V N 1.070 121.045 119.914 0.103 0.000 2.725 281 V HA 0.062 4.180 4.120 -0.003 0.000 0.247 281 V C 2.507 178.749 176.094 0.247 0.000 1.058 281 V CA 1.150 63.569 62.300 0.199 0.000 1.080 281 V CB -1.097 30.859 31.823 0.223 0.000 0.713 281 V HN 0.490 nan 8.190 nan 0.000 0.465 282 A N 1.405 124.341 122.820 0.193 0.000 1.855 282 A HA -0.240 4.078 4.320 -0.003 0.000 0.215 282 A C 2.290 179.892 177.584 0.030 0.000 1.191 282 A CA 1.760 53.911 52.037 0.191 0.000 0.613 282 A CB -0.542 18.567 19.000 0.182 0.000 0.829 282 A HN 0.692 nan 8.150 nan 0.000 0.442 283 Q N -1.052 118.744 119.800 -0.007 0.000 2.170 283 Q HA 0.071 4.409 4.340 -0.003 0.000 0.203 283 Q C 0.778 176.779 176.000 0.000 0.000 0.976 283 Q CA 1.088 56.862 55.803 -0.048 0.000 0.858 283 Q CB -0.327 28.374 28.738 -0.063 0.000 0.907 283 Q HN 0.519 nan 8.270 nan 0.000 0.433 284 G N 0.457 109.295 108.800 0.064 0.000 2.919 284 G HA2 0.266 4.224 3.960 -0.003 0.000 0.303 284 G HA3 0.266 4.224 3.960 -0.003 0.000 0.303 284 G C -1.880 173.109 174.900 0.148 0.000 1.611 284 G CA -0.650 44.500 45.100 0.083 0.000 0.876 284 G HN 0.198 nan 8.290 nan 0.000 0.481 285 Y N 2.426 122.772 120.300 0.077 0.000 2.304 285 Y HA 0.551 5.099 4.550 -0.003 0.000 0.327 285 Y C 1.243 177.169 175.900 0.044 0.000 1.209 285 Y CA 1.447 59.594 58.100 0.080 0.000 1.299 285 Y CB 1.461 40.000 38.460 0.132 0.000 1.249 285 Y HN 1.226 nan 8.280 nan 0.000 0.519 286 G N 2.254 110.630 108.800 -0.707 0.000 2.652 286 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.278 286 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.278 286 G C -0.209 174.544 174.900 -0.246 0.000 1.263 286 G CA 0.052 44.823 45.100 -0.547 0.000 0.966 286 G HN 1.055 nan 8.290 nan 0.000 0.544 287 S N 0.418 116.027 115.700 -0.151 0.000 2.499 287 S HA 0.598 5.066 4.470 -0.003 0.000 0.279 287 S C 1.637 176.201 174.600 -0.059 0.000 1.219 287 S CA 0.056 58.193 58.200 -0.105 0.000 1.062 287 S CB 0.980 64.120 63.200 -0.099 0.000 0.978 287 S HN 0.673 nan 8.310 nan 0.000 0.489 288 L N 4.358 125.552 121.223 -0.049 0.000 2.465 288 L HA 0.098 4.436 4.340 -0.003 0.000 0.224 288 L C 2.360 179.288 176.870 0.097 0.000 1.145 288 L CA 0.811 55.661 54.840 0.015 0.000 0.834 288 L CB -0.408 41.658 42.059 0.012 0.000 0.944 288 L HN 0.873 nan 8.230 nan 0.000 0.451 289 G N -0.878 107.925 108.800 0.006 0.000 2.848 289 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.208 289 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.208 289 G C 1.190 176.122 174.900 0.053 0.000 1.152 289 G CA 0.079 45.205 45.100 0.042 0.000 0.789 289 G HN 0.182 nan 8.290 nan 0.000 0.531 290 M N -0.479 119.127 119.600 0.010 0.000 2.416 290 M HA 0.427 4.905 4.480 -0.003 0.000 0.337 290 M C 0.033 176.294 176.300 -0.064 0.000 1.074 290 M CA -0.294 54.971 55.300 -0.059 0.000 0.968 290 M CB 0.560 33.121 32.600 -0.066 0.000 1.472 290 M HN 0.134 nan 8.290 nan 0.000 0.539 291 M N 2.627 122.223 119.600 -0.007 0.000 2.069 291 M HA 0.255 4.733 4.480 -0.003 0.000 0.349 291 M C 0.288 176.567 176.300 -0.036 0.000 1.194 291 M CA -0.025 55.265 55.300 -0.016 0.000 1.081 291 M CB 0.587 33.192 32.600 0.009 0.000 1.500 291 M HN 0.285 nan 8.290 nan 0.000 0.438 292 T N 1.086 115.621 114.554 -0.032 0.000 2.927 292 T HA 0.789 5.137 4.350 -0.003 0.000 0.281 292 T C -0.234 174.472 174.700 0.010 0.000 0.998 292 T CA -0.880 61.220 62.100 -0.001 0.000 1.019 292 T CB 1.486 70.383 68.868 0.048 0.000 1.061 292 T HN 0.597 nan 8.240 nan 0.000 0.518 293 S N 0.327 116.037 115.700 0.017 0.000 2.548 293 S HA 0.625 5.094 4.470 -0.003 0.000 0.276 293 S C -1.572 173.052 174.600 0.040 0.000 1.129 293 S CA -0.671 57.542 58.200 0.021 0.000 0.931 293 S CB 1.186 64.374 63.200 -0.021 0.000 1.068 293 S HN 0.782 nan 8.310 nan 0.000 0.480 294 V N 5.015 124.978 119.914 0.081 0.000 2.569 294 V HA 0.493 4.611 4.120 -0.003 0.000 0.301 294 V C -0.800 175.366 176.094 0.120 0.000 1.044 294 V CA -0.757 61.591 62.300 0.079 0.000 0.874 294 V CB 1.561 33.426 31.823 0.071 0.000 1.002 294 V HN 0.837 nan 8.190 nan 0.000 0.424 295 L N 7.225 128.479 121.223 0.051 0.000 2.281 295 L HA 0.649 4.987 4.340 -0.003 0.000 0.285 295 L C -0.439 176.467 176.870 0.060 0.000 1.074 295 L CA 0.368 55.239 54.840 0.052 0.000 0.817 295 L CB 1.301 43.358 42.059 -0.002 0.000 1.168 295 L HN 0.443 nan 8.230 nan 0.000 0.434 296 V N 5.209 125.210 119.914 0.144 0.000 2.417 296 V HA 0.399 4.518 4.120 -0.003 0.000 0.291 296 V C 0.097 176.255 176.094 0.108 0.000 1.024 296 V CA -0.648 61.722 62.300 0.116 0.000 0.861 296 V CB 1.280 33.222 31.823 0.198 0.000 0.985 296 V HN 0.933 nan 8.190 nan 0.000 0.436 297 C N 5.920 125.254 119.300 0.056 0.000 2.422 297 C HA 0.338 4.796 4.460 -0.003 0.000 0.364 297 C C -0.650 174.387 174.990 0.079 0.000 1.251 297 C CA -0.831 58.221 59.018 0.057 0.000 2.441 297 C CB 1.041 28.799 27.740 0.030 0.000 2.393 297 C HN 0.693 nan 8.230 nan 0.000 0.606 298 P HA -0.106 nan 4.420 nan 0.000 0.216 298 P C 0.890 178.215 177.300 0.041 0.000 1.153 298 P CA 1.472 64.626 63.100 0.090 0.000 0.848 298 P CB -0.148 31.605 31.700 0.088 0.000 0.787 299 D N -0.774 119.641 120.400 0.024 0.000 2.411 299 D HA -0.070 4.568 4.640 -0.003 0.000 0.226 299 D C 1.465 177.781 176.300 0.028 0.000 0.988 299 D CA 1.124 55.129 54.000 0.007 0.000 0.938 299 D CB -1.479 39.327 40.800 0.009 0.000 0.883 299 D HN 0.234 nan 8.370 nan 0.000 0.525 300 G N 0.028 108.860 108.800 0.054 0.000 2.200 300 G HA2 -0.450 3.508 3.960 -0.003 0.000 0.268 300 G HA3 -0.450 3.508 3.960 -0.003 0.000 0.268 300 G C 1.090 176.066 174.900 0.126 0.000 0.986 300 G CA 1.099 46.249 45.100 0.084 0.000 0.677 300 G HN 0.535 nan 8.290 nan 0.000 0.532 301 K N -0.937 119.533 120.400 0.116 0.000 2.286 301 K HA 0.135 4.453 4.320 -0.003 0.000 0.203 301 K C 0.959 177.717 176.600 0.263 0.000 1.078 301 K CA 0.877 57.270 56.287 0.177 0.000 0.957 301 K CB 0.271 32.821 32.500 0.085 0.000 1.018 301 K HN 0.284 nan 8.250 nan 0.000 0.484 302 T N 1.905 116.523 114.554 0.108 0.000 2.897 302 T HA 0.386 4.734 4.350 -0.003 0.000 0.294 302 T C -0.421 174.243 174.700 -0.060 0.000 1.004 302 T CA -0.321 61.808 62.100 0.049 0.000 1.106 302 T CB 1.631 70.511 68.868 0.020 0.000 0.949 302 T HN -0.201 nan 8.240 nan 0.000 0.520 303 V N 1.997 121.846 119.914 -0.108 0.000 3.048 303 V HA 0.493 4.611 4.120 -0.003 0.000 0.303 303 V C -0.747 175.292 176.094 -0.091 0.000 1.214 303 V CA -0.899 61.293 62.300 -0.180 0.000 0.984 303 V CB 2.409 33.951 31.823 -0.467 0.000 1.054 303 V HN 0.891 nan 8.190 nan 0.000 0.430 304 E N 1.979 122.138 120.200 -0.068 0.000 2.241 304 E HA 0.756 5.104 4.350 -0.003 0.000 0.263 304 E C -1.061 175.514 176.600 -0.042 0.000 0.882 304 E CA -0.485 55.885 56.400 -0.051 0.000 0.769 304 E CB 2.078 31.750 29.700 -0.047 0.000 1.185 304 E HN 0.928 nan 8.360 nan 0.000 0.415 305 A N 4.213 127.007 122.820 -0.042 0.000 2.355 305 A HA 0.757 5.075 4.320 -0.003 0.000 0.324 305 A C -0.847 176.729 177.584 -0.014 0.000 1.117 305 A CA -0.492 51.534 52.037 -0.018 0.000 0.785 305 A CB 1.132 20.128 19.000 -0.007 0.000 1.254 305 A HN 0.751 nan 8.150 nan 0.000 0.453 306 E N 0.313 120.513 120.200 0.000 0.000 2.396 306 E HA 0.589 4.937 4.350 -0.003 0.000 0.280 306 E C -0.553 176.026 176.600 -0.035 0.000 1.065 306 E CA -0.836 55.560 56.400 -0.007 0.000 0.831 306 E CB 1.050 30.709 29.700 -0.068 0.000 1.272 306 E HN 1.168 nan 8.360 nan 0.000 0.443 307 A N 0.843 123.612 122.820 -0.085 0.000 2.483 307 A HA 0.497 4.815 4.320 -0.003 0.000 0.238 307 A C 1.118 178.522 177.584 -0.299 0.000 1.070 307 A CA 0.476 52.353 52.037 -0.267 0.000 0.770 307 A CB 0.447 19.068 19.000 -0.632 0.000 1.008 307 A HN 0.880 nan 8.150 nan 0.000 0.497 308 A N 1.576 124.247 122.820 -0.249 0.000 1.968 308 A HA 0.056 4.374 4.320 -0.003 0.000 0.217 308 A C 1.270 178.780 177.584 -0.123 0.000 1.169 308 A CA 1.280 53.233 52.037 -0.139 0.000 0.638 308 A CB -0.983 17.979 19.000 -0.063 0.000 0.812 308 A HN 1.029 nan 8.150 nan 0.000 0.446 309 H N -1.210 117.846 119.070 -0.023 0.000 2.326 309 H HA 0.460 5.015 4.556 -0.003 0.000 0.358 309 H C 0.831 176.134 175.328 -0.041 0.000 1.834 309 H CA -0.258 55.768 56.048 -0.036 0.000 1.427 309 H CB 0.098 29.832 29.762 -0.048 0.000 1.638 309 H HN 0.162 nan 8.280 nan 0.000 0.567 310 G N -1.497 107.450 108.800 0.245 0.000 2.736 310 G HA2 0.184 4.143 3.960 -0.003 0.000 0.229 310 G HA3 0.184 4.143 3.960 -0.003 0.000 0.229 310 G C 0.940 175.933 174.900 0.154 0.000 1.380 310 G CA 0.058 45.234 45.100 0.127 0.000 1.040 310 G HN 0.776 nan 8.290 nan 0.000 0.568 311 T N -2.584 111.990 114.554 0.033 0.000 3.085 311 T HA 0.084 4.432 4.350 -0.003 0.000 0.263 311 T C 0.859 175.535 174.700 -0.040 0.000 1.127 311 T CA 0.734 62.828 62.100 -0.010 0.000 1.103 311 T CB -0.305 68.528 68.868 -0.058 0.000 0.921 311 T HN 1.389 nan 8.240 nan 0.000 0.510 312 V N 1.346 121.219 119.914 -0.068 0.000 6.110 312 V HA -0.266 3.852 4.120 -0.003 0.000 0.322 312 V C 1.588 177.694 176.094 0.020 0.000 0.518 312 V CA 0.783 63.002 62.300 -0.134 0.000 0.655 312 V CB -3.521 28.097 31.823 -0.341 0.000 0.283 312 V HN 0.649 nan 8.190 nan 0.000 0.990 313 T N -0.407 114.187 114.554 0.067 0.000 2.699 313 T HA -0.306 4.042 4.350 -0.003 0.000 0.268 313 T C 1.866 176.698 174.700 0.220 0.000 1.036 313 T CA 2.190 64.386 62.100 0.161 0.000 1.147 313 T CB -0.161 68.782 68.868 0.125 0.000 0.862 313 T HN 0.780 nan 8.240 nan 0.000 0.446 314 R N -0.116 120.493 120.500 0.183 0.000 2.103 314 R HA -0.188 4.151 4.340 -0.003 0.000 0.242 314 R C 2.282 178.747 176.300 0.275 0.000 1.142 314 R CA 1.758 57.983 56.100 0.209 0.000 0.960 314 R CB -0.228 30.194 30.300 0.204 0.000 0.858 314 R HN 0.485 nan 8.270 nan 0.000 0.439 315 H N -1.475 117.646 119.070 0.085 0.000 2.363 315 H HA -0.109 4.445 4.556 -0.003 0.000 0.301 315 H C 1.505 176.935 175.328 0.170 0.000 1.074 315 H CA 1.557 57.661 56.048 0.094 0.000 1.354 315 H CB -0.692 29.099 29.762 0.048 0.000 1.397 315 H HN 0.277 nan 8.280 nan 0.000 0.516 316 Y N 1.891 122.319 120.300 0.213 0.000 2.207 316 Y HA -0.238 4.310 4.550 -0.003 0.000 0.287 316 Y C 2.134 178.173 175.900 0.232 0.000 1.156 316 Y CA 1.320 59.542 58.100 0.204 0.000 1.182 316 Y CB 0.083 38.631 38.460 0.147 0.000 0.979 316 Y HN -0.051 nan 8.280 nan 0.000 0.521 317 R N -0.075 120.539 120.500 0.190 0.000 2.073 317 R HA -0.181 4.157 4.340 -0.003 0.000 0.234 317 R C 2.309 178.622 176.300 0.021 0.000 1.134 317 R CA 1.986 58.128 56.100 0.069 0.000 0.952 317 R CB -1.030 29.333 30.300 0.105 0.000 0.850 317 R HN 0.482 nan 8.270 nan 0.000 0.433 318 M N -0.761 118.877 119.600 0.064 0.000 2.080 318 M HA -0.213 4.265 4.480 -0.003 0.000 0.260 318 M C 2.195 178.524 176.300 0.050 0.000 1.068 318 M CA 1.692 57.016 55.300 0.040 0.000 1.109 318 M CB -0.634 31.983 32.600 0.028 0.000 1.342 318 M HN 0.039 nan 8.290 nan 0.000 0.405 319 Y N 1.461 121.741 120.300 -0.034 0.000 2.193 319 Y HA -0.311 4.237 4.550 -0.003 0.000 0.285 319 Y C 2.244 178.083 175.900 -0.103 0.000 1.166 319 Y CA 1.912 59.996 58.100 -0.028 0.000 1.181 319 Y CB -0.372 38.094 38.460 0.010 0.000 0.976 319 Y HN 0.298 nan 8.280 nan 0.000 0.520 320 Q N -0.122 119.549 119.800 -0.215 0.000 2.224 320 Q HA -0.148 4.190 4.340 -0.003 0.000 0.203 320 Q C 1.540 177.418 176.000 -0.204 0.000 0.970 320 Q CA 1.492 57.126 55.803 -0.282 0.000 0.865 320 Q CB -0.091 28.501 28.738 -0.244 0.000 0.922 320 Q HN 0.490 nan 8.270 nan 0.000 0.445 321 K N -0.572 119.746 120.400 -0.138 0.000 2.417 321 K HA 0.127 4.445 4.320 -0.003 0.000 0.196 321 K C 0.665 177.201 176.600 -0.107 0.000 1.023 321 K CA 0.439 56.667 56.287 -0.098 0.000 1.122 321 K CB 0.663 33.130 32.500 -0.055 0.000 0.850 321 K HN 0.285 nan 8.250 nan 0.000 0.521 322 G N 1.959 110.659 108.800 -0.166 0.000 2.143 322 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.248 322 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.248 322 G C -0.286 174.575 174.900 -0.065 0.000 0.991 322 G CA 0.014 45.024 45.100 -0.151 0.000 0.689 322 G HN 0.378 nan 8.290 nan 0.000 0.522 323 Q N -0.038 119.745 119.800 -0.028 0.000 2.259 323 Q HA 0.440 4.778 4.340 -0.003 0.000 0.249 323 Q C 0.470 176.514 176.000 0.074 0.000 0.914 323 Q CA -0.431 55.381 55.803 0.016 0.000 0.904 323 Q CB 1.183 29.926 28.738 0.009 0.000 1.213 323 Q HN 0.534 nan 8.270 nan 0.000 0.428 324 E N 1.426 121.675 120.200 0.082 0.000 2.452 324 E HA 0.009 4.358 4.350 -0.003 0.000 0.261 324 E C -0.823 175.858 176.600 0.135 0.000 0.987 324 E CA 0.147 56.631 56.400 0.140 0.000 0.926 324 E CB 0.600 30.378 29.700 0.130 0.000 0.934 324 E HN 0.593 nan 8.360 nan 0.000 0.452 325 T N 0.549 115.221 114.554 0.197 0.000 2.916 325 T HA 0.454 4.802 4.350 -0.003 0.000 0.292 325 T C -0.408 174.369 174.700 0.127 0.000 1.055 325 T CA -0.978 61.189 62.100 0.112 0.000 1.009 325 T CB 1.782 70.749 68.868 0.165 0.000 1.118 325 T HN 0.190 nan 8.240 nan 0.000 0.497 326 S N 1.219 116.942 115.700 0.039 0.000 2.279 326 S HA 0.470 4.938 4.470 -0.003 0.000 0.176 326 S C -0.661 173.973 174.600 0.056 0.000 1.554 326 S CA -0.540 57.679 58.200 0.031 0.000 1.242 326 S CB -0.112 63.026 63.200 -0.103 0.000 1.163 326 S HN 0.831 nan 8.310 nan 0.000 0.449 327 T N 3.886 118.489 114.554 0.082 0.000 2.767 327 T HA 0.298 4.646 4.350 -0.003 0.000 0.288 327 T C 0.107 174.754 174.700 -0.088 0.000 0.963 327 T CA -0.531 61.580 62.100 0.017 0.000 1.019 327 T CB 0.594 69.463 68.868 0.000 0.000 0.923 327 T HN 0.487 nan 8.240 nan 0.000 0.468 328 N N 4.763 123.373 118.700 -0.150 0.000 2.431 328 N HA 0.100 4.838 4.740 -0.003 0.000 0.265 328 N C -1.427 174.075 175.510 -0.013 0.000 1.184 328 N CA -1.818 51.142 53.050 -0.150 0.000 0.943 328 N CB 1.193 39.582 38.487 -0.163 0.000 1.080 328 N HN 0.330 nan 8.380 nan 0.000 0.477 329 P HA 0.065 nan 4.420 nan 0.000 0.261 329 P C 1.448 178.901 177.300 0.254 0.000 1.268 329 P CA -0.089 63.130 63.100 0.198 0.000 0.833 329 P CB 0.624 32.456 31.700 0.219 0.000 1.231 330 I N 1.365 122.076 120.570 0.235 0.000 2.151 330 I HA -0.245 3.923 4.170 -0.003 0.000 0.243 330 I C 2.497 178.753 176.117 0.233 0.000 1.080 330 I CA 1.723 63.164 61.300 0.236 0.000 1.339 330 I CB -1.798 36.259 38.000 0.094 0.000 1.039 330 I HN -0.024 nan 8.210 nan 0.000 0.409 331 A N 0.329 123.260 122.820 0.185 0.000 1.858 331 A HA -0.200 4.119 4.320 -0.003 0.000 0.216 331 A C 2.589 180.314 177.584 0.234 0.000 1.190 331 A CA 2.308 54.436 52.037 0.151 0.000 0.617 331 A CB -0.932 18.121 19.000 0.088 0.000 0.827 331 A HN 0.442 nan 8.150 nan 0.000 0.443 332 S N -0.094 115.783 115.700 0.294 0.000 2.370 332 S HA -0.149 4.319 4.470 -0.003 0.000 0.226 332 S C 1.805 176.627 174.600 0.370 0.000 1.033 332 S CA 1.585 60.018 58.200 0.388 0.000 1.011 332 S CB -0.540 62.929 63.200 0.448 0.000 0.852 332 S HN 0.531 nan 8.310 nan 0.000 0.457 333 I N 0.132 120.895 120.570 0.322 0.000 2.226 333 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 333 I C 1.805 178.095 176.117 0.289 0.000 1.100 333 I CA 1.285 62.744 61.300 0.265 0.000 1.374 333 I CB -0.381 37.753 38.000 0.224 0.000 1.057 333 I HN 0.212 nan 8.210 nan 0.000 0.413 334 F N 1.089 121.109 119.950 0.117 0.000 2.365 334 F HA -0.079 4.446 4.527 -0.003 0.000 0.300 334 F C 2.539 178.394 175.800 0.091 0.000 1.090 334 F CA 0.907 58.959 58.000 0.087 0.000 1.408 334 F CB -0.800 38.238 39.000 0.063 0.000 1.060 334 F HN -0.007 nan 8.300 nan 0.000 0.534 335 A N -1.084 121.894 122.820 0.263 0.000 1.933 335 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 335 A C 2.001 179.606 177.584 0.035 0.000 1.175 335 A CA 1.347 53.465 52.037 0.135 0.000 0.628 335 A CB -1.249 17.849 19.000 0.164 0.000 0.814 335 A HN 0.510 nan 8.150 nan 0.000 0.444 336 W N 0.612 121.918 121.300 0.010 0.000 2.409 336 W HA -0.108 4.550 4.660 -0.003 0.000 0.299 336 W C 2.929 179.432 176.519 -0.028 0.000 1.203 336 W CA 2.196 59.514 57.345 -0.045 0.000 1.298 336 W CB -0.531 28.834 29.460 -0.159 0.000 1.127 336 W HN 0.486 nan 8.180 nan 0.000 0.528 337 T N -1.445 113.177 114.554 0.114 0.000 2.737 337 T HA -0.148 4.201 4.350 -0.003 0.000 0.265 337 T C 1.812 176.509 174.700 -0.005 0.000 1.038 337 T CA 1.167 63.246 62.100 -0.034 0.000 1.144 337 T CB -0.398 68.268 68.868 -0.336 0.000 0.866 337 T HN -0.128 nan 8.240 nan 0.000 0.434 338 R N 1.601 122.106 120.500 0.008 0.000 2.091 338 R HA 0.144 4.482 4.340 -0.003 0.000 0.238 338 R C 2.815 179.152 176.300 0.062 0.000 1.136 338 R CA 1.585 57.705 56.100 0.033 0.000 0.959 338 R CB -1.377 28.954 30.300 0.051 0.000 0.856 338 R HN 0.613 nan 8.270 nan 0.000 0.437 339 G N 0.082 108.915 108.800 0.055 0.000 2.433 339 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.216 339 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.216 339 G C 1.403 176.382 174.900 0.132 0.000 1.186 339 G CA 0.637 45.778 45.100 0.068 0.000 0.779 339 G HN 0.220 nan 8.290 nan 0.000 0.543 340 L N 0.776 122.092 121.223 0.156 0.000 2.042 340 L HA -0.108 4.231 4.340 -0.003 0.000 0.210 340 L C 3.432 180.385 176.870 0.139 0.000 1.076 340 L CA 1.058 56.008 54.840 0.183 0.000 0.749 340 L CB -0.446 41.774 42.059 0.268 0.000 0.893 340 L HN 0.327 nan 8.230 nan 0.000 0.432 341 A N -0.720 122.165 122.820 0.109 0.000 1.933 341 A HA -0.297 4.021 4.320 -0.003 0.000 0.218 341 A C 2.083 179.718 177.584 0.085 0.000 1.175 341 A CA 1.992 54.071 52.037 0.071 0.000 0.628 341 A CB -0.764 18.253 19.000 0.028 0.000 0.814 341 A HN 0.509 nan 8.150 nan 0.000 0.444 342 H N -0.840 118.242 119.070 0.020 0.000 2.395 342 H HA -0.004 4.550 4.556 -0.003 0.000 0.299 342 H C 2.176 177.523 175.328 0.031 0.000 1.070 342 H CA 1.684 57.741 56.048 0.015 0.000 1.356 342 H CB -0.018 29.751 29.762 0.011 0.000 1.401 342 H HN 0.372 nan 8.280 nan 0.000 0.524 343 R N 0.729 121.263 120.500 0.057 0.000 2.073 343 R HA -0.040 4.298 4.340 -0.003 0.000 0.234 343 R C 2.367 178.656 176.300 -0.018 0.000 1.134 343 R CA 1.695 57.810 56.100 0.025 0.000 0.952 343 R CB -1.059 29.296 30.300 0.091 0.000 0.850 343 R HN 0.367 nan 8.270 nan 0.000 0.433 344 A N 0.733 123.562 122.820 0.015 0.000 1.908 344 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 344 A C 2.169 179.734 177.584 -0.032 0.000 1.181 344 A CA 1.951 53.996 52.037 0.013 0.000 0.627 344 A CB -0.635 18.394 19.000 0.047 0.000 0.818 344 A HN 0.454 nan 8.150 nan 0.000 0.445 345 K N -0.378 119.975 120.400 -0.078 0.000 1.985 345 K HA -0.045 4.273 4.320 -0.003 0.000 0.210 345 K C 1.888 178.406 176.600 -0.137 0.000 1.047 345 K CA 1.438 57.659 56.287 -0.109 0.000 0.932 345 K CB -0.368 32.046 32.500 -0.144 0.000 0.716 345 K HN 0.446 nan 8.250 nan 0.000 0.439 346 L N 0.855 121.941 121.223 -0.229 0.000 2.189 346 L HA -0.209 4.130 4.340 -0.003 0.000 0.214 346 L C 0.743 177.567 176.870 -0.077 0.000 1.097 346 L CA 1.127 55.864 54.840 -0.171 0.000 0.764 346 L CB -0.214 41.725 42.059 -0.198 0.000 0.900 346 L HN 0.286 nan 8.230 nan 0.000 0.436 347 D N -1.586 118.782 120.400 -0.053 0.000 2.479 347 D HA 0.055 4.693 4.640 -0.003 0.000 0.218 347 D C -0.142 176.150 176.300 -0.013 0.000 1.177 347 D CA -0.115 53.873 54.000 -0.020 0.000 0.830 347 D CB 0.017 40.816 40.800 -0.000 0.000 1.014 347 D HN 0.059 nan 8.370 nan 0.000 0.503 348 N N 2.133 120.821 118.700 -0.020 0.000 2.688 348 N HA -0.205 4.533 4.740 -0.003 0.000 0.258 348 N C -0.476 175.036 175.510 0.003 0.000 1.016 348 N CA 0.405 53.449 53.050 -0.009 0.000 0.747 348 N CB -1.187 37.294 38.487 -0.010 0.000 0.895 348 N HN 0.254 nan 8.380 nan 0.000 0.543 349 N N 1.039 119.746 118.700 0.012 0.000 3.091 349 N HA 0.143 4.881 4.740 -0.003 0.000 0.255 349 N C 0.983 176.521 175.510 0.046 0.000 1.204 349 N CA -0.340 52.726 53.050 0.027 0.000 0.990 349 N CB 0.458 38.964 38.487 0.032 0.000 1.260 349 N HN 0.243 nan 8.380 nan 0.000 0.502 350 K N 0.757 121.182 120.400 0.042 0.000 2.160 350 K HA -0.201 4.117 4.320 -0.003 0.000 0.206 350 K C 0.864 177.528 176.600 0.106 0.000 1.047 350 K CA 1.546 57.871 56.287 0.063 0.000 0.930 350 K CB 0.375 32.896 32.500 0.036 0.000 0.720 350 K HN 0.376 nan 8.250 nan 0.000 0.450 351 E N 0.778 121.029 120.200 0.084 0.000 2.047 351 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 351 E C 1.805 178.526 176.600 0.202 0.000 0.987 351 E CA 0.652 57.122 56.400 0.118 0.000 0.799 351 E CB -0.182 29.553 29.700 0.059 0.000 0.752 351 E HN 0.071 nan 8.360 nan 0.000 0.449 352 L N 0.670 121.981 121.223 0.146 0.000 2.017 352 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 352 L C 2.095 179.090 176.870 0.208 0.000 1.073 352 L CA 2.135 57.080 54.840 0.174 0.000 0.745 352 L CB -0.958 41.167 42.059 0.111 0.000 0.894 352 L HN 0.141 nan 8.230 nan 0.000 0.432 353 A N -1.105 121.802 122.820 0.145 0.000 1.917 353 A HA -0.313 4.005 4.320 -0.003 0.000 0.219 353 A C 2.303 179.946 177.584 0.100 0.000 1.182 353 A CA 2.107 54.204 52.037 0.101 0.000 0.633 353 A CB -1.242 17.803 19.000 0.075 0.000 0.819 353 A HN 0.544 nan 8.150 nan 0.000 0.448 354 F N -0.743 119.233 119.950 0.043 0.000 2.102 354 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 354 F C 1.929 177.739 175.800 0.018 0.000 1.105 354 F CA 1.916 59.929 58.000 0.021 0.000 1.239 354 F CB -0.462 38.555 39.000 0.028 0.000 0.991 354 F HN 0.305 nan 8.300 nan 0.000 0.474 355 F N 0.810 120.795 119.950 0.060 0.000 2.095 355 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 355 F C 2.317 178.028 175.800 -0.148 0.000 1.104 355 F CA 1.687 59.660 58.000 -0.045 0.000 1.232 355 F CB -1.084 37.931 39.000 0.025 0.000 0.987 355 F HN 0.014 nan 8.300 nan 0.000 0.475 356 A N 0.719 123.495 122.820 -0.073 0.000 1.859 356 A HA -0.322 3.996 4.320 -0.003 0.000 0.217 356 A C 2.327 179.690 177.584 -0.367 0.000 1.198 356 A CA 2.060 53.976 52.037 -0.201 0.000 0.629 356 A CB -1.531 17.451 19.000 -0.030 0.000 0.830 356 A HN 0.636 nan 8.150 nan 0.000 0.446 357 N N 0.459 118.973 118.700 -0.310 0.000 2.104 357 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 357 N C 1.940 177.190 175.510 -0.434 0.000 1.024 357 N CA 1.769 54.620 53.050 -0.332 0.000 0.853 357 N CB -0.316 38.003 38.487 -0.280 0.000 1.008 357 N HN 0.377 nan 8.380 nan 0.000 0.424 358 A N 1.585 124.052 122.820 -0.589 0.000 1.892 358 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 358 A C 2.237 179.515 177.584 -0.511 0.000 1.188 358 A CA 1.350 53.029 52.037 -0.598 0.000 0.631 358 A CB -0.937 17.658 19.000 -0.675 0.000 0.822 358 A HN 0.399 nan 8.150 nan 0.000 0.447 359 L N 0.153 120.976 121.223 -0.667 0.000 2.131 359 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 359 L C 2.138 178.753 176.870 -0.425 0.000 1.092 359 L CA 2.334 56.813 54.840 -0.601 0.000 0.759 359 L CB -0.677 40.912 42.059 -0.783 0.000 0.903 359 L HN 0.546 nan 8.230 nan 0.000 0.435 360 E N -0.553 119.369 120.200 -0.463 0.000 2.072 360 E HA -0.213 4.136 4.350 -0.003 0.000 0.191 360 E C 1.968 178.513 176.600 -0.093 0.000 0.985 360 E CA 1.355 57.509 56.400 -0.411 0.000 0.801 360 E CB -0.152 29.265 29.700 -0.471 0.000 0.750 360 E HN 0.632 nan 8.360 nan 0.000 0.452 361 E N 0.715 120.831 120.200 -0.141 0.000 2.058 361 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 361 E C 2.290 178.861 176.600 -0.047 0.000 0.997 361 E CA 1.438 57.796 56.400 -0.070 0.000 0.801 361 E CB -0.101 29.526 29.700 -0.121 0.000 0.746 361 E HN 0.064 nan 8.360 nan 0.000 0.450 362 V N 1.324 121.172 119.914 -0.111 0.000 2.332 362 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 362 V C 2.302 178.378 176.094 -0.031 0.000 1.055 362 V CA 1.974 64.219 62.300 -0.093 0.000 1.038 362 V CB -0.610 31.118 31.823 -0.159 0.000 0.651 362 V HN 0.200 nan 8.190 nan 0.000 0.450 363 S N 0.269 115.975 115.700 0.011 0.000 2.351 363 S HA -0.172 4.296 4.470 -0.003 0.000 0.220 363 S C 1.906 176.610 174.600 0.174 0.000 1.035 363 S CA 2.025 60.302 58.200 0.128 0.000 1.031 363 S CB -0.428 62.959 63.200 0.312 0.000 0.928 363 S HN 0.515 nan 8.310 nan 0.000 0.433 364 I N 1.485 122.164 120.570 0.183 0.000 2.163 364 I HA -0.218 3.951 4.170 -0.003 0.000 0.243 364 I C 2.612 178.801 176.117 0.120 0.000 1.085 364 I CA 1.391 62.782 61.300 0.153 0.000 1.347 364 I CB -0.488 37.599 38.000 0.146 0.000 1.044 364 I HN 0.323 nan 8.210 nan 0.000 0.408 365 E N 0.300 120.551 120.200 0.086 0.000 2.085 365 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 365 E C 2.138 178.802 176.600 0.107 0.000 0.994 365 E CA 1.899 58.344 56.400 0.075 0.000 0.801 365 E CB -0.093 29.628 29.700 0.035 0.000 0.743 365 E HN 0.438 nan 8.360 nan 0.000 0.453 366 T N 0.834 115.449 114.554 0.101 0.000 2.746 366 T HA -0.126 4.223 4.350 -0.003 0.000 0.267 366 T C 1.884 176.753 174.700 0.282 0.000 1.039 366 T CA 0.933 63.118 62.100 0.141 0.000 1.142 366 T CB -0.125 68.755 68.868 0.021 0.000 0.866 366 T HN 0.120 nan 8.240 nan 0.000 0.444 367 I N 0.788 121.516 120.570 0.264 0.000 2.353 367 I HA -0.082 4.086 4.170 -0.003 0.000 0.248 367 I C 2.403 178.626 176.117 0.178 0.000 1.119 367 I CA 1.171 62.629 61.300 0.264 0.000 1.417 367 I CB -0.300 37.832 38.000 0.221 0.000 1.078 367 I HN 0.291 nan 8.210 nan 0.000 0.421 368 E N 0.966 121.253 120.200 0.146 0.000 2.409 368 E HA -0.088 4.260 4.350 -0.003 0.000 0.198 368 E C 1.827 178.492 176.600 0.109 0.000 1.024 368 E CA 0.778 57.242 56.400 0.106 0.000 0.861 368 E CB -0.030 29.723 29.700 0.089 0.000 0.788 368 E HN 0.464 nan 8.360 nan 0.000 0.521 369 A N 0.351 123.272 122.820 0.168 0.000 2.278 369 A HA 0.324 4.643 4.320 -0.003 0.000 0.212 369 A C 1.626 179.262 177.584 0.086 0.000 1.213 369 A CA 0.632 52.785 52.037 0.193 0.000 0.840 369 A CB -0.120 19.080 19.000 0.333 0.000 0.866 369 A HN 0.299 nan 8.150 nan 0.000 0.489 370 G N -1.862 106.956 108.800 0.029 0.000 2.175 370 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 370 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 370 G C -0.130 174.592 174.900 -0.297 0.000 0.982 370 G CA 0.057 45.062 45.100 -0.158 0.000 0.641 370 G HN 0.367 nan 8.290 nan 0.000 0.527 371 F N 1.616 121.652 119.950 0.144 0.000 2.361 371 F HA 0.783 5.308 4.527 -0.003 0.000 0.364 371 F C 0.814 176.822 175.800 0.347 0.000 1.120 371 F CA -0.389 57.739 58.000 0.212 0.000 1.102 371 F CB 1.093 40.201 39.000 0.181 0.000 1.183 371 F HN 0.294 nan 8.300 nan 0.000 0.476 372 M N 0.494 120.308 119.600 0.357 0.000 2.721 372 M HA 0.630 5.108 4.480 -0.003 0.000 0.271 372 M C -0.906 175.364 176.300 -0.051 0.000 1.259 372 M CA -0.943 54.431 55.300 0.124 0.000 0.835 372 M CB 2.163 34.797 32.600 0.056 0.000 1.689 372 M HN 0.344 nan 8.290 nan 0.000 0.470 373 T N -1.677 112.632 114.554 -0.408 0.000 2.849 373 T HA 0.293 4.641 4.350 -0.003 0.000 0.284 373 T C 0.730 175.309 174.700 -0.203 0.000 1.004 373 T CA -0.646 61.286 62.100 -0.281 0.000 1.021 373 T CB 1.761 70.374 68.868 -0.426 0.000 1.013 373 T HN 0.929 nan 8.240 nan 0.000 0.527 374 K N 0.740 120.902 120.400 -0.396 0.000 2.218 374 K HA -0.212 4.106 4.320 -0.003 0.000 0.205 374 K C 1.825 178.240 176.600 -0.308 0.000 1.046 374 K CA 1.949 57.858 56.287 -0.629 0.000 0.933 374 K CB -0.296 31.505 32.500 -1.166 0.000 0.728 374 K HN 0.811 nan 8.250 nan 0.000 0.454 375 D N 0.707 120.972 120.400 -0.225 0.000 2.117 375 D HA -0.192 4.447 4.640 -0.003 0.000 0.197 375 D C 1.188 177.410 176.300 -0.130 0.000 0.987 375 D CA 0.922 54.830 54.000 -0.154 0.000 0.829 375 D CB -0.443 40.275 40.800 -0.138 0.000 0.961 375 D HN 0.227 nan 8.370 nan 0.000 0.460 376 L N -0.392 120.754 121.223 -0.128 0.000 2.482 376 L HA 0.344 4.682 4.340 -0.003 0.000 0.242 376 L C 1.865 178.700 176.870 -0.058 0.000 1.210 376 L CA -0.039 54.752 54.840 -0.081 0.000 0.819 376 L CB 0.462 42.477 42.059 -0.073 0.000 1.203 376 L HN 0.263 nan 8.230 nan 0.000 0.495 377 A N 0.081 122.889 122.820 -0.020 0.000 1.699 377 A HA -0.340 3.978 4.320 -0.003 0.000 0.227 377 A C 1.806 179.386 177.584 -0.006 0.000 0.493 377 A CA 1.690 53.732 52.037 0.010 0.000 1.113 377 A CB -2.175 16.862 19.000 0.061 0.000 1.450 377 A HN 0.996 nan 8.150 nan 0.000 0.714 378 A N -1.504 121.292 122.820 -0.040 0.000 1.898 378 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 378 A C 2.233 179.790 177.584 -0.044 0.000 1.181 378 A CA 2.252 54.261 52.037 -0.048 0.000 0.620 378 A CB -1.266 17.686 19.000 -0.081 0.000 0.819 378 A HN 1.413 nan 8.150 nan 0.000 0.442 379 C N -0.594 118.674 119.300 -0.053 0.000 2.419 379 C HA -0.012 4.447 4.460 -0.003 0.000 0.281 379 C C 2.501 177.481 174.990 -0.016 0.000 1.336 379 C CA 0.808 59.796 59.018 -0.051 0.000 1.770 379 C CB -1.318 26.388 27.740 -0.057 0.000 1.929 379 C HN 0.602 nan 8.230 nan 0.000 0.509 380 I N 0.631 121.196 120.570 -0.008 0.000 2.260 380 I HA -0.096 4.072 4.170 -0.003 0.000 0.237 380 I C 2.318 178.438 176.117 0.004 0.000 1.075 380 I CA 1.413 62.715 61.300 0.004 0.000 1.376 380 I CB -0.484 37.520 38.000 0.007 0.000 1.107 380 I HN 0.242 nan 8.210 nan 0.000 0.420 381 K N 0.845 121.247 120.400 0.004 0.000 2.314 381 K HA 0.269 4.587 4.320 -0.003 0.000 0.198 381 K C 0.503 177.104 176.600 0.002 0.000 1.045 381 K CA 0.540 56.830 56.287 0.006 0.000 0.988 381 K CB 0.321 32.828 32.500 0.013 0.000 0.783 381 K HN 0.449 nan 8.250 nan 0.000 0.484 382 G N 1.785 110.582 108.800 -0.005 0.000 3.039 382 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.686 382 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.686 382 G C 0.197 175.091 174.900 -0.009 0.000 1.066 382 G CA -0.872 44.221 45.100 -0.011 0.000 0.774 382 G HN -0.046 nan 8.290 nan 0.000 0.591 383 L N 2.745 123.956 121.223 -0.020 0.000 2.026 383 L HA -0.185 4.154 4.340 -0.003 0.000 0.231 383 L C 0.905 177.774 176.870 -0.002 0.000 1.095 383 L CA 3.499 58.328 54.840 -0.018 0.000 0.810 383 L CB -2.082 39.962 42.059 -0.025 0.000 0.909 383 L HN 0.589 nan 8.230 nan 0.000 0.444 384 P HA -0.168 nan 4.420 nan 0.000 0.218 384 P C 1.132 178.439 177.300 0.012 0.000 1.154 384 P CA 1.610 64.712 63.100 0.005 0.000 0.872 384 P CB -0.073 31.628 31.700 0.002 0.000 0.790 385 N N -1.284 117.424 118.700 0.012 0.000 2.412 385 N HA 0.016 4.754 4.740 -0.003 0.000 0.184 385 N C 0.000 175.528 175.510 0.029 0.000 1.101 385 N CA 0.248 53.308 53.050 0.016 0.000 0.881 385 N CB 0.105 38.598 38.487 0.011 0.000 0.969 385 N HN 0.062 nan 8.380 nan 0.000 0.459 386 V N 2.307 122.246 119.914 0.043 0.000 2.585 386 V HA 0.004 4.122 4.120 -0.003 0.000 0.296 386 V C 0.436 176.590 176.094 0.101 0.000 1.035 386 V CA 0.279 62.629 62.300 0.085 0.000 1.084 386 V CB 0.726 32.612 31.823 0.105 0.000 0.953 386 V HN 0.142 nan 8.190 nan 0.000 0.483 387 Q N 2.768 122.619 119.800 0.085 0.000 2.348 387 Q HA 0.437 4.775 4.340 -0.003 0.000 0.271 387 Q C 0.792 176.780 176.000 -0.021 0.000 1.067 387 Q CA -1.023 54.803 55.803 0.040 0.000 0.839 387 Q CB 1.980 30.718 28.738 0.001 0.000 1.354 387 Q HN 0.532 nan 8.270 nan 0.000 0.447 388 R N 0.891 121.340 120.500 -0.085 0.000 2.119 388 R HA -0.192 4.146 4.340 -0.003 0.000 0.246 388 R C 1.756 177.794 176.300 -0.436 0.000 1.146 388 R CA 2.587 58.499 56.100 -0.313 0.000 0.962 388 R CB -0.495 29.703 30.300 -0.170 0.000 0.863 388 R HN 0.720 nan 8.270 nan 0.000 0.442 389 S N -0.651 114.919 115.700 -0.217 0.000 2.595 389 S HA -0.028 4.440 4.470 -0.003 0.000 0.235 389 S C 0.707 175.211 174.600 -0.160 0.000 0.974 389 S CA 0.871 58.969 58.200 -0.169 0.000 0.942 389 S CB 0.006 63.151 63.200 -0.091 0.000 0.766 389 S HN 0.284 nan 8.310 nan 0.000 0.536 390 D N 0.476 120.776 120.400 -0.165 0.000 2.348 390 D HA 0.211 4.849 4.640 -0.003 0.000 0.211 390 D C 0.334 176.661 176.300 0.045 0.000 0.998 390 D CA 0.468 54.446 54.000 -0.037 0.000 0.873 390 D CB 0.168 41.010 40.800 0.070 0.000 0.925 390 D HN 0.758 nan 8.370 nan 0.000 0.524 391 Y N -2.010 118.293 120.300 0.005 0.000 2.840 391 Y HA 0.596 5.144 4.550 -0.003 0.000 0.324 391 Y C -1.453 174.496 175.900 0.081 0.000 1.378 391 Y CA -1.423 56.692 58.100 0.026 0.000 1.077 391 Y CB 0.768 39.225 38.460 -0.005 0.000 1.361 391 Y HN -0.346 nan 8.280 nan 0.000 0.459 392 L N 1.437 122.896 121.223 0.393 0.000 2.301 392 L HA 0.511 4.849 4.340 -0.003 0.000 0.264 392 L C -0.537 176.572 176.870 0.400 0.000 1.016 392 L CA -1.346 53.698 54.840 0.340 0.000 0.821 392 L CB 1.734 44.037 42.059 0.408 0.000 1.346 392 L HN 0.635 nan 8.230 nan 0.000 0.429 393 N N -0.193 118.707 118.700 0.333 0.000 2.371 393 N HA 0.074 4.812 4.740 -0.003 0.000 0.243 393 N C 0.904 176.586 175.510 0.287 0.000 1.287 393 N CA -0.018 53.230 53.050 0.330 0.000 0.911 393 N CB 0.762 39.477 38.487 0.380 0.000 1.142 393 N HN 0.564 nan 8.380 nan 0.000 0.451 394 T N 0.464 115.132 114.554 0.190 0.000 2.759 394 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 394 T C 1.477 176.136 174.700 -0.068 0.000 1.042 394 T CA 1.485 63.575 62.100 -0.016 0.000 1.140 394 T CB -0.291 68.426 68.868 -0.251 0.000 0.864 394 T HN 0.389 nan 8.240 nan 0.000 0.455 395 F N 1.342 121.397 119.950 0.175 0.000 2.149 395 F HA 0.106 4.631 4.527 -0.003 0.000 0.294 395 F C 2.487 178.371 175.800 0.141 0.000 1.095 395 F CA 0.624 58.709 58.000 0.142 0.000 1.276 395 F CB -0.598 38.475 39.000 0.121 0.000 1.023 395 F HN 0.157 nan 8.300 nan 0.000 0.480 396 E N -0.256 120.158 120.200 0.356 0.000 2.160 396 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 396 E C 1.944 178.686 176.600 0.237 0.000 0.991 396 E CA 1.419 57.971 56.400 0.253 0.000 0.810 396 E CB -0.428 29.418 29.700 0.243 0.000 0.742 396 E HN 0.387 nan 8.360 nan 0.000 0.466 397 F N 1.004 121.032 119.950 0.130 0.000 2.128 397 F HA -0.121 4.404 4.527 -0.003 0.000 0.295 397 F C 2.186 178.019 175.800 0.056 0.000 1.100 397 F CA 1.098 59.159 58.000 0.102 0.000 1.260 397 F CB -0.014 39.046 39.000 0.100 0.000 1.009 397 F HN -0.078 nan 8.300 nan 0.000 0.476 398 M N 0.224 119.855 119.600 0.052 0.000 2.213 398 M HA -0.203 4.275 4.480 -0.003 0.000 0.263 398 M C 1.687 177.935 176.300 -0.088 0.000 1.062 398 M CA 1.394 56.656 55.300 -0.064 0.000 1.105 398 M CB -1.253 31.344 32.600 -0.006 0.000 1.385 398 M HN 0.131 nan 8.290 nan 0.000 0.417 399 D N -0.038 120.354 120.400 -0.013 0.000 2.097 399 D HA -0.145 4.494 4.640 -0.003 0.000 0.197 399 D C 1.955 178.195 176.300 -0.100 0.000 0.984 399 D CA 1.145 55.134 54.000 -0.018 0.000 0.826 399 D CB -0.132 40.692 40.800 0.041 0.000 0.973 399 D HN 0.147 nan 8.370 nan 0.000 0.460 400 K N 0.793 121.100 120.400 -0.154 0.000 2.063 400 K HA -0.050 4.269 4.320 -0.003 0.000 0.208 400 K C 2.106 178.531 176.600 -0.291 0.000 1.048 400 K CA 0.813 56.949 56.287 -0.252 0.000 0.928 400 K CB -0.455 31.872 32.500 -0.289 0.000 0.713 400 K HN 0.125 nan 8.250 nan 0.000 0.442 401 L N -0.801 120.205 121.223 -0.363 0.000 2.201 401 L HA -0.029 4.309 4.340 -0.003 0.000 0.212 401 L C 2.317 179.082 176.870 -0.175 0.000 1.105 401 L CA 1.087 55.743 54.840 -0.307 0.000 0.775 401 L CB -0.694 41.145 42.059 -0.367 0.000 0.913 401 L HN 0.407 nan 8.230 nan 0.000 0.440 402 G N -0.056 108.666 108.800 -0.129 0.000 2.404 402 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.214 402 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.214 402 G C 1.393 176.274 174.900 -0.032 0.000 1.189 402 G CA 0.367 45.439 45.100 -0.046 0.000 0.789 402 G HN 0.360 nan 8.290 nan 0.000 0.533 403 E N 0.514 120.675 120.200 -0.065 0.000 2.118 403 E HA -0.124 4.224 4.350 -0.003 0.000 0.195 403 E C 2.337 178.894 176.600 -0.071 0.000 0.992 403 E CA 1.041 57.406 56.400 -0.058 0.000 0.804 403 E CB -0.189 29.459 29.700 -0.087 0.000 0.741 403 E HN 0.530 nan 8.360 nan 0.000 0.458 404 N N 0.224 118.856 118.700 -0.114 0.000 2.270 404 N HA -0.112 4.626 4.740 -0.003 0.000 0.181 404 N C 1.798 177.247 175.510 -0.102 0.000 1.016 404 N CA 0.202 53.184 53.050 -0.113 0.000 0.870 404 N CB 0.042 38.443 38.487 -0.144 0.000 0.979 404 N HN 0.025 nan 8.380 nan 0.000 0.431 405 L N 1.915 123.074 121.223 -0.106 0.000 2.109 405 L HA -0.066 4.272 4.340 -0.003 0.000 0.207 405 L C 2.130 178.924 176.870 -0.126 0.000 1.086 405 L CA 1.609 56.363 54.840 -0.143 0.000 0.760 405 L CB -0.343 41.634 42.059 -0.137 0.000 0.910 405 L HN -0.027 nan 8.230 nan 0.000 0.437 406 K N -0.368 120.021 120.400 -0.018 0.000 2.009 406 K HA -0.189 4.129 4.320 -0.003 0.000 0.210 406 K C 2.021 178.623 176.600 0.003 0.000 1.049 406 K CA 1.865 58.182 56.287 0.051 0.000 0.929 406 K CB -0.127 32.432 32.500 0.099 0.000 0.714 406 K HN 0.252 nan 8.250 nan 0.000 0.440 407 I N 1.720 122.282 120.570 -0.013 0.000 2.069 407 I HA -0.322 3.846 4.170 -0.003 0.000 0.237 407 I C 2.432 178.539 176.117 -0.017 0.000 1.053 407 I CA 1.588 62.881 61.300 -0.013 0.000 1.311 407 I CB -1.217 36.768 38.000 -0.025 0.000 1.030 407 I HN 0.247 nan 8.210 nan 0.000 0.398 408 K N 1.222 121.597 120.400 -0.041 0.000 2.071 408 K HA -0.204 4.114 4.320 -0.003 0.000 0.217 408 K C 2.062 178.661 176.600 -0.000 0.000 1.054 408 K CA 1.813 58.077 56.287 -0.040 0.000 0.937 408 K CB -0.586 31.855 32.500 -0.099 0.000 0.719 408 K HN 0.331 nan 8.250 nan 0.000 0.454 409 L N -0.740 120.461 121.223 -0.037 0.000 2.156 409 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 409 L C 2.442 179.334 176.870 0.037 0.000 1.095 409 L CA 0.847 55.694 54.840 0.010 0.000 0.770 409 L CB -0.550 41.426 42.059 -0.139 0.000 0.914 409 L HN 0.304 nan 8.230 nan 0.000 0.439 410 A N -0.029 122.807 122.820 0.025 0.000 1.845 410 A HA -0.225 4.093 4.320 -0.003 0.000 0.215 410 A C 2.114 179.713 177.584 0.026 0.000 1.195 410 A CA 1.319 53.376 52.037 0.034 0.000 0.616 410 A CB -0.528 18.492 19.000 0.033 0.000 0.832 410 A HN 0.439 nan 8.150 nan 0.000 0.443 411 Q N -0.563 119.252 119.800 0.025 0.000 2.541 411 Q HA 0.084 4.422 4.340 -0.003 0.000 0.215 411 Q C 1.970 177.989 176.000 0.032 0.000 0.977 411 Q CA 0.507 56.324 55.803 0.024 0.000 0.934 411 Q CB -0.243 28.508 28.738 0.022 0.000 0.988 411 Q HN 0.704 nan 8.270 nan 0.000 0.521 412 A N 1.279 124.127 122.820 0.047 0.000 1.878 412 A HA -0.091 4.228 4.320 -0.003 0.000 0.213 412 A C 1.866 179.418 177.584 -0.054 0.000 1.192 412 A CA 0.685 52.750 52.037 0.046 0.000 0.619 412 A CB -0.009 19.086 19.000 0.159 0.000 0.837 412 A HN 0.113 nan 8.150 nan 0.000 0.446 413 K N -0.190 120.179 120.400 -0.052 0.000 2.160 413 K HA -0.064 4.254 4.320 -0.003 0.000 0.206 413 K C 0.494 177.064 176.600 -0.050 0.000 1.047 413 K CA 0.594 56.840 56.287 -0.069 0.000 0.930 413 K CB -0.493 31.985 32.500 -0.036 0.000 0.720 413 K HN 0.440 nan 8.250 nan 0.000 0.450 414 L N 0.000 121.207 121.223 -0.026 0.000 2.949 414 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 414 L CA 0.000 54.830 54.840 -0.018 0.000 0.813 414 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502