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 3dki_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMARYDSLLQ ALGNTPLVGL QRLSPRWDDG RDGPHVRLWA KLEDRNPTGS DATA SEQUENCE IXDRPAVRMI EQAEADGLLR PGATILEPTS GNTGISLAMA ARLKGYRLIC DATA SEQUENCE VMPENTSVER RQLLELYGAQ IIFSAXXXXX XTAVATAKEL AATNPSWVML DATA SEQUENCE YQYGNPANTD SHYCGTGPEL LADLPEITHF VAGLGTTGTL MGTGRFLREH DATA SEQUENCE VANVKIVAAE PXXXXXXXXX XXXXXXXVPE LYDPEILTAR YSVGAVDAVR DATA SEQUENCE RTRELVHTEG IFAGISTGAV LHAALGVGAG ALAAGERADI ALVVADAGWK DATA SEQUENCE YLSTGAYAGS LDDAETA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.282 175.328 -0.077 0.000 0.993 0 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 0 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 1 M N 0.313 119.937 119.600 0.039 0.000 2.312 1 M HA 0.469 4.950 4.480 0.001 0.000 0.260 1 M C 0.761 177.015 176.300 -0.075 0.000 1.253 1 M CA 0.521 55.813 55.300 -0.013 0.000 1.114 1 M CB 1.284 33.886 32.600 0.003 0.000 1.660 1 M HN 0.404 nan 8.290 nan 0.000 0.581 2 A N 1.481 124.223 122.820 -0.130 0.000 3.045 2 A HA 0.418 4.739 4.320 0.001 0.000 0.244 2 A C -0.420 176.905 177.584 -0.432 0.000 0.917 2 A CA -0.496 51.397 52.037 -0.240 0.000 1.075 2 A CB 0.270 19.285 19.000 0.025 0.000 1.202 2 A HN 0.295 nan 8.150 nan 0.000 0.486 3 R N 0.785 120.967 120.500 -0.529 0.000 2.229 3 R HA 0.605 4.945 4.340 0.001 0.000 0.328 3 R C -1.650 174.297 176.300 -0.589 0.000 1.009 3 R CA -0.046 55.788 56.100 -0.443 0.000 0.864 3 R CB 0.502 30.553 30.300 -0.415 0.000 1.085 3 R HN 0.387 nan 8.270 nan 0.000 0.453 4 Y N 1.880 122.153 120.300 -0.045 0.000 2.499 4 Y HA 0.213 4.763 4.550 -0.000 0.000 0.347 4 Y C 0.451 176.333 175.900 -0.031 0.000 0.987 4 Y CA -0.925 57.160 58.100 -0.026 0.000 1.044 4 Y CB 2.105 40.555 38.460 -0.016 0.000 1.245 4 Y HN 0.575 nan 8.280 nan 0.000 0.461 5 D N 0.211 120.689 120.400 0.130 0.000 2.347 5 D HA 0.026 4.667 4.640 0.001 0.000 0.213 5 D C 0.055 176.391 176.300 0.060 0.000 0.985 5 D CA 0.848 54.886 54.000 0.063 0.000 0.879 5 D CB 0.507 41.331 40.800 0.040 0.000 0.919 5 D HN 0.274 nan 8.370 nan 0.000 0.526 6 S N -0.765 114.985 115.700 0.084 0.000 2.533 6 S HA 0.202 4.673 4.470 0.001 0.000 0.271 6 S C 0.396 175.000 174.600 0.007 0.000 1.143 6 S CA -0.760 57.462 58.200 0.036 0.000 0.891 6 S CB 1.091 64.304 63.200 0.021 0.000 1.105 6 S HN -0.088 nan 8.310 nan 0.000 0.468 7 L N 4.760 125.971 121.223 -0.021 0.000 2.089 7 L HA -0.041 4.299 4.340 0.001 0.000 0.213 7 L C 1.999 178.805 176.870 -0.107 0.000 1.079 7 L CA 1.978 56.778 54.840 -0.067 0.000 0.758 7 L CB -0.729 41.310 42.059 -0.034 0.000 0.891 7 L HN 0.873 nan 8.230 nan 0.000 0.433 8 L N -1.167 120.017 121.223 -0.064 0.000 2.129 8 L HA -0.295 4.046 4.340 0.001 0.000 0.212 8 L C 2.488 179.300 176.870 -0.097 0.000 1.087 8 L CA 1.515 56.316 54.840 -0.065 0.000 0.757 8 L CB -0.644 41.399 42.059 -0.028 0.000 0.896 8 L HN 0.445 nan 8.230 nan 0.000 0.434 9 Q N -0.423 119.315 119.800 -0.103 0.000 2.369 9 Q HA 0.001 4.342 4.340 0.001 0.000 0.206 9 Q C 1.524 177.301 176.000 -0.372 0.000 0.963 9 Q CA 0.824 56.571 55.803 -0.092 0.000 0.894 9 Q CB 0.021 28.841 28.738 0.137 0.000 0.965 9 Q HN 0.496 nan 8.270 nan 0.000 0.475 10 A N 1.043 123.488 122.820 -0.625 0.000 2.640 10 A HA 0.190 4.510 4.320 0.001 0.000 0.282 10 A C 0.094 177.475 177.584 -0.338 0.000 1.357 10 A CA -0.229 51.314 52.037 -0.823 0.000 0.946 10 A CB -0.017 18.437 19.000 -0.911 0.000 1.065 10 A HN 0.241 nan 8.150 nan 0.000 0.541 11 L N 0.060 121.153 121.223 -0.216 0.000 2.334 11 L HA 0.678 5.018 4.340 0.001 0.000 0.275 11 L C 0.530 177.346 176.870 -0.090 0.000 1.036 11 L CA 1.239 56.005 54.840 -0.124 0.000 0.807 11 L CB 0.776 42.774 42.059 -0.100 0.000 1.231 11 L HN 0.824 nan 8.230 nan 0.000 0.438 12 G N 4.224 112.986 108.800 -0.064 0.000 2.642 12 G HA2 -0.295 3.665 3.960 0.001 0.000 0.231 12 G HA3 -0.295 3.665 3.960 0.001 0.000 0.231 12 G C 0.080 174.963 174.900 -0.029 0.000 1.338 12 G CA -0.073 44.999 45.100 -0.046 0.000 0.883 12 G HN 1.076 nan 8.290 nan 0.000 0.570 13 N N -0.034 118.651 118.700 -0.024 0.000 2.716 13 N HA -0.206 4.534 4.740 0.001 0.000 0.250 13 N C 0.839 176.356 175.510 0.011 0.000 1.033 13 N CA 2.070 55.117 53.050 -0.005 0.000 0.727 13 N CB -1.707 36.789 38.487 0.014 0.000 0.950 13 N HN 1.701 nan 8.380 nan 0.000 0.541 14 T N -1.932 112.630 114.554 0.013 0.000 2.899 14 T HA 0.487 4.838 4.350 0.001 0.000 0.295 14 T C -2.217 172.510 174.700 0.045 0.000 1.033 14 T CA -1.359 60.761 62.100 0.032 0.000 1.084 14 T CB 1.645 70.537 68.868 0.039 0.000 0.979 14 T HN -0.085 nan 8.240 nan 0.000 0.532 15 P HA 0.371 nan 4.420 nan 0.000 0.272 15 P C -1.035 176.323 177.300 0.097 0.000 1.223 15 P CA -0.717 62.427 63.100 0.074 0.000 0.784 15 P CB 0.364 32.111 31.700 0.079 0.000 0.923 16 L N 4.002 125.296 121.223 0.118 0.000 2.316 16 L HA 0.446 4.787 4.340 0.001 0.000 0.280 16 L C -0.763 176.279 176.870 0.286 0.000 1.006 16 L CA -0.689 54.259 54.840 0.181 0.000 0.836 16 L CB 1.200 43.329 42.059 0.118 0.000 1.221 16 L HN 0.195 nan 8.230 nan 0.000 0.418 17 V N 2.256 122.348 119.914 0.298 0.000 2.495 17 V HA 0.899 5.020 4.120 0.001 0.000 0.298 17 V C 0.499 176.728 176.094 0.224 0.000 1.031 17 V CA -0.339 62.112 62.300 0.251 0.000 0.871 17 V CB 1.166 33.054 31.823 0.109 0.000 0.988 17 V HN 0.817 nan 8.190 nan 0.000 0.432 18 G N 4.287 113.122 108.800 0.058 0.000 2.378 18 G HA2 0.483 4.444 3.960 0.001 0.000 0.255 18 G HA3 0.483 4.444 3.960 0.001 0.000 0.255 18 G C -0.289 174.263 174.900 -0.579 0.000 1.270 18 G CA -0.672 44.111 45.100 -0.529 0.000 0.876 18 G HN 0.911 nan 8.290 nan 0.000 0.521 19 L N 3.027 123.943 121.223 -0.511 0.000 2.353 19 L HA 0.194 4.534 4.340 0.001 0.000 0.269 19 L C 1.527 178.085 176.870 -0.520 0.000 1.085 19 L CA -0.297 54.316 54.840 -0.378 0.000 0.938 19 L CB 0.807 42.767 42.059 -0.164 0.000 1.312 19 L HN 0.688 nan 8.230 nan 0.000 0.429 20 Q N 0.748 120.081 119.800 -0.779 0.000 2.167 20 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 20 Q C 1.814 177.612 176.000 -0.337 0.000 0.970 20 Q CA 1.298 56.593 55.803 -0.846 0.000 0.855 20 Q CB 0.210 28.367 28.738 -0.969 0.000 0.911 20 Q HN 0.583 nan 8.270 nan 0.000 0.438 21 R N -0.219 120.133 120.500 -0.246 0.000 2.080 21 R HA -0.014 4.327 4.340 0.001 0.000 0.222 21 R C 1.850 178.103 176.300 -0.079 0.000 1.107 21 R CA 0.546 56.567 56.100 -0.131 0.000 0.980 21 R CB -0.020 30.211 30.300 -0.115 0.000 0.879 21 R HN 0.099 nan 8.270 nan 0.000 0.439 22 L N 0.809 121.982 121.223 -0.084 0.000 2.492 22 L HA 0.117 4.457 4.340 0.001 0.000 0.223 22 L C 0.218 177.074 176.870 -0.024 0.000 1.132 22 L CA 0.972 55.784 54.840 -0.046 0.000 0.850 22 L CB 0.082 42.114 42.059 -0.045 0.000 0.966 22 L HN -0.097 nan 8.230 nan 0.000 0.454 23 S N 0.713 116.407 115.700 -0.009 0.000 2.510 23 S HA 0.092 4.563 4.470 0.001 0.000 0.279 23 S C -1.300 173.332 174.600 0.053 0.000 1.284 23 S CA -0.862 57.370 58.200 0.053 0.000 1.059 23 S CB 0.953 64.276 63.200 0.204 0.000 0.901 23 S HN 0.107 nan 8.310 nan 0.000 0.491 24 P HA -0.132 nan 4.420 nan 0.000 0.215 24 P C 0.297 177.628 177.300 0.051 0.000 1.163 24 P CA 1.194 64.310 63.100 0.027 0.000 0.894 24 P CB 0.252 31.959 31.700 0.012 0.000 0.791 25 R N -1.671 118.872 120.500 0.073 0.000 2.575 25 R HA 0.071 4.411 4.340 0.001 0.000 0.292 25 R C 0.348 176.722 176.300 0.125 0.000 1.246 25 R CA -0.530 55.627 56.100 0.095 0.000 0.973 25 R CB 0.047 30.390 30.300 0.071 0.000 1.187 25 R HN 0.118 nan 8.270 nan 0.000 0.478 26 W N 4.188 125.464 121.300 -0.040 0.000 2.409 26 W HA -0.003 4.657 4.660 -0.000 0.000 0.299 26 W C -0.635 175.871 176.519 -0.021 0.000 1.203 26 W CA 1.225 58.514 57.345 -0.094 0.000 1.298 26 W CB 0.464 29.840 29.460 -0.140 0.000 1.127 26 W HN 0.468 nan 8.180 nan 0.000 0.528 27 D N 1.605 122.086 120.400 0.135 0.000 2.210 27 D HA 0.082 4.723 4.640 0.001 0.000 0.249 27 D C -0.541 175.811 176.300 0.087 0.000 1.062 27 D CA -0.029 54.025 54.000 0.091 0.000 0.891 27 D CB 1.066 41.947 40.800 0.135 0.000 1.186 27 D HN -0.112 nan 8.370 nan 0.000 0.432 28 D N 0.541 120.992 120.400 0.086 0.000 2.389 28 D HA 0.443 5.084 4.640 0.001 0.000 0.247 28 D C 0.626 176.946 176.300 0.034 0.000 1.128 28 D CA 0.187 54.212 54.000 0.040 0.000 0.884 28 D CB 1.785 42.589 40.800 0.007 0.000 1.194 28 D HN 0.498 nan 8.370 nan 0.000 0.441 29 G N 1.047 109.859 108.800 0.020 0.000 2.793 29 G HA2 0.092 4.052 3.960 0.001 0.000 0.248 29 G HA3 0.092 4.052 3.960 0.001 0.000 0.248 29 G C 0.560 175.467 174.900 0.011 0.000 1.198 29 G CA -0.518 44.594 45.100 0.020 0.000 0.865 29 G HN 0.384 nan 8.290 nan 0.000 0.534 30 R N -0.331 120.177 120.500 0.013 0.000 2.092 30 R HA -0.006 4.334 4.340 0.001 0.000 0.231 30 R C 0.910 177.214 176.300 0.006 0.000 1.119 30 R CA 1.807 57.912 56.100 0.009 0.000 0.970 30 R CB -0.079 30.227 30.300 0.010 0.000 0.864 30 R HN 0.386 nan 8.270 nan 0.000 0.440 31 D N -0.481 119.924 120.400 0.008 0.000 2.339 31 D HA 0.188 4.829 4.640 0.001 0.000 0.217 31 D C 0.494 176.795 176.300 0.003 0.000 1.050 31 D CA 0.960 54.964 54.000 0.007 0.000 0.856 31 D CB 0.957 41.764 40.800 0.010 0.000 0.922 31 D HN 0.469 nan 8.370 nan 0.000 0.518 32 G N 1.199 109.998 108.800 -0.002 0.000 2.354 32 G HA2 -0.046 3.915 3.960 0.001 0.000 0.582 32 G HA3 -0.046 3.915 3.960 0.001 0.000 0.582 32 G C -2.951 171.933 174.900 -0.026 0.000 1.316 32 G CA -1.133 43.959 45.100 -0.014 0.000 0.995 32 G HN -0.159 nan 8.290 nan 0.000 0.573 33 P HA 0.298 nan 4.420 nan 0.000 0.272 33 P C -0.050 177.194 177.300 -0.092 0.000 1.230 33 P CA 0.082 63.105 63.100 -0.128 0.000 0.788 33 P CB 0.143 31.740 31.700 -0.171 0.000 0.949 34 H N -0.671 118.368 119.070 -0.052 0.000 2.790 34 H HA 0.323 4.879 4.556 -0.001 0.000 0.358 34 H C -0.612 174.679 175.328 -0.061 0.000 1.103 34 H CA -0.715 55.283 56.048 -0.084 0.000 1.426 34 H CB -0.212 29.435 29.762 -0.192 0.000 1.424 34 H HN 0.037 nan 8.280 nan 0.000 0.599 35 V N 4.657 124.669 119.914 0.164 0.000 2.325 35 V HA 0.356 4.477 4.120 0.001 0.000 0.280 35 V C 0.009 176.130 176.094 0.045 0.000 1.016 35 V CA -0.671 61.698 62.300 0.114 0.000 0.818 35 V CB 0.343 32.198 31.823 0.052 0.000 1.019 35 V HN 0.779 nan 8.190 nan 0.000 0.434 36 R N 3.963 124.462 120.500 -0.000 0.000 2.589 36 R HA 0.732 5.073 4.340 0.001 0.000 0.293 36 R C -1.445 174.848 176.300 -0.011 0.000 0.963 36 R CA -0.940 55.069 56.100 -0.151 0.000 0.905 36 R CB 2.138 32.029 30.300 -0.681 0.000 1.144 36 R HN 0.378 nan 8.270 nan 0.000 0.459 37 L N 2.415 123.624 121.223 -0.023 0.000 2.322 37 L HA 0.436 4.777 4.340 0.001 0.000 0.281 37 L C -1.319 175.522 176.870 -0.048 0.000 1.014 37 L CA -0.273 54.584 54.840 0.028 0.000 0.815 37 L CB 1.090 43.156 42.059 0.012 0.000 1.247 37 L HN 0.551 nan 8.230 nan 0.000 0.421 38 W N 3.349 124.739 121.300 0.149 0.000 2.619 38 W HA 0.748 5.413 4.660 0.009 0.000 0.327 38 W C -0.272 176.306 176.519 0.099 0.000 1.027 38 W CA -0.728 56.707 57.345 0.150 0.000 1.233 38 W CB 1.677 31.227 29.460 0.150 0.000 1.370 38 W HN 0.611 nan 8.180 nan 0.000 0.453 39 A N 3.354 126.332 122.820 0.263 0.000 2.289 39 A HA 0.596 4.916 4.320 0.001 0.000 0.298 39 A C -0.434 177.260 177.584 0.183 0.000 1.208 39 A CA -0.717 51.422 52.037 0.169 0.000 0.845 39 A CB 0.668 19.726 19.000 0.096 0.000 1.125 39 A HN 0.426 nan 8.150 nan 0.000 0.517 40 K N 3.306 123.805 120.400 0.164 0.000 2.268 40 K HA 0.418 4.738 4.320 0.001 0.000 0.276 40 K C -0.965 175.703 176.600 0.113 0.000 1.080 40 K CA -0.018 56.359 56.287 0.150 0.000 0.910 40 K CB -0.007 32.602 32.500 0.182 0.000 1.163 40 K HN 0.592 nan 8.250 nan 0.000 0.465 41 L N 5.334 126.616 121.223 0.098 0.000 2.387 41 L HA 0.189 4.530 4.340 0.001 0.000 0.267 41 L C 0.687 177.600 176.870 0.071 0.000 1.197 41 L CA -0.279 54.609 54.840 0.080 0.000 1.070 41 L CB 0.403 42.509 42.059 0.079 0.000 1.349 41 L HN 0.623 nan 8.230 nan 0.000 0.422 42 E N 1.142 121.385 120.200 0.072 0.000 2.511 42 E HA -0.125 4.226 4.350 0.001 0.000 0.196 42 E C 1.223 177.857 176.600 0.056 0.000 1.066 42 E CA 0.374 56.813 56.400 0.065 0.000 0.871 42 E CB 0.166 29.913 29.700 0.079 0.000 0.863 42 E HN 0.680 nan 8.360 nan 0.000 0.520 43 D N 0.178 120.615 120.400 0.061 0.000 2.363 43 D HA -0.127 4.514 4.640 0.001 0.000 0.226 43 D C 0.999 177.340 176.300 0.068 0.000 1.020 43 D CA 0.140 54.181 54.000 0.069 0.000 0.892 43 D CB -0.035 40.815 40.800 0.084 0.000 0.900 43 D HN -0.015 nan 8.370 nan 0.000 0.531 44 R N 0.621 121.155 120.500 0.056 0.000 2.335 44 R HA 0.165 4.505 4.340 0.001 0.000 0.223 44 R C 0.167 176.478 176.300 0.017 0.000 0.940 44 R CA -0.257 55.870 56.100 0.045 0.000 1.086 44 R CB -0.492 29.837 30.300 0.047 0.000 1.073 44 R HN 0.191 nan 8.270 nan 0.000 0.504 45 N N 1.105 119.812 118.700 0.012 0.000 2.445 45 N HA 0.117 4.857 4.740 0.001 0.000 0.264 45 N C -1.678 173.823 175.510 -0.016 0.000 1.227 45 N CA -1.769 51.272 53.050 -0.014 0.000 0.963 45 N CB 0.878 39.357 38.487 -0.014 0.000 1.188 45 N HN -0.229 nan 8.380 nan 0.000 0.491 46 P HA -0.167 nan 4.420 nan 0.000 0.217 46 P C 1.008 178.316 177.300 0.013 0.000 1.158 46 P CA 2.182 65.269 63.100 -0.021 0.000 0.887 46 P CB 0.044 31.723 31.700 -0.035 0.000 0.792 47 T N -6.504 108.043 114.554 -0.011 0.000 3.069 47 T HA 0.437 4.788 4.350 0.001 0.000 0.252 47 T C 1.242 175.942 174.700 0.000 0.000 1.053 47 T CA 0.308 62.398 62.100 -0.016 0.000 0.964 47 T CB -0.387 68.376 68.868 -0.177 0.000 1.005 47 T HN 0.269 nan 8.240 nan 0.000 0.532 48 G N 0.922 109.731 108.800 0.015 0.000 2.130 48 G HA2 -0.073 3.888 3.960 0.001 0.000 0.216 48 G HA3 -0.073 3.888 3.960 0.001 0.000 0.216 48 G C 0.059 174.985 174.900 0.044 0.000 0.999 48 G CA 0.235 45.363 45.100 0.046 0.000 0.686 48 G HN 1.565 nan 8.290 nan 0.000 0.515 49 S N -1.449 114.263 115.700 0.020 0.000 2.625 49 S HA 0.776 5.246 4.470 0.001 0.000 0.271 49 S C 0.110 174.725 174.600 0.025 0.000 1.161 49 S CA -0.263 57.955 58.200 0.030 0.000 0.820 49 S CB 2.132 65.346 63.200 0.023 0.000 1.137 49 S HN 1.205 nan 8.310 nan 0.000 0.470 53 R N 1.335 121.781 120.500 -0.090 0.000 2.075 53 R HA -0.016 4.324 4.340 0.001 0.000 0.230 53 R C -0.865 175.332 176.300 -0.172 0.000 1.140 53 R CA 1.942 57.951 56.100 -0.151 0.000 0.928 53 R CB -1.247 28.913 30.300 -0.233 0.000 0.834 53 R HN 0.242 nan 8.270 nan 0.000 0.429 54 P HA -0.157 nan 4.420 nan 0.000 0.215 54 P C 1.075 178.315 177.300 -0.099 0.000 1.153 54 P CA 1.891 64.907 63.100 -0.139 0.000 0.853 54 P CB -0.068 31.580 31.700 -0.088 0.000 0.788 55 A N 0.183 122.949 122.820 -0.090 0.000 1.859 55 A HA -0.177 4.144 4.320 0.001 0.000 0.217 55 A C 2.529 180.074 177.584 -0.066 0.000 1.198 55 A CA 2.511 54.501 52.037 -0.079 0.000 0.629 55 A CB -1.740 17.212 19.000 -0.080 0.000 0.830 55 A HN 0.078 nan 8.150 nan 0.000 0.446 56 V N -0.168 119.707 119.914 -0.064 0.000 2.343 56 V HA -0.230 3.891 4.120 0.001 0.000 0.247 56 V C 2.669 178.736 176.094 -0.045 0.000 1.051 56 V CA 2.310 64.582 62.300 -0.047 0.000 1.036 56 V CB -0.816 30.978 31.823 -0.048 0.000 0.654 56 V HN 0.663 nan 8.190 nan 0.000 0.451 57 R N -0.525 119.937 120.500 -0.063 0.000 2.090 57 R HA -0.079 4.261 4.340 0.001 0.000 0.228 57 R C 2.338 178.611 176.300 -0.046 0.000 1.110 57 R CA 1.385 57.452 56.100 -0.055 0.000 0.973 57 R CB -0.204 30.053 30.300 -0.071 0.000 0.869 57 R HN 0.407 nan 8.270 nan 0.000 0.440 58 M N 0.182 119.750 119.600 -0.055 0.000 2.080 58 M HA -0.218 4.263 4.480 0.001 0.000 0.260 58 M C 2.209 178.477 176.300 -0.054 0.000 1.068 58 M CA 1.800 57.071 55.300 -0.050 0.000 1.109 58 M CB -0.292 32.274 32.600 -0.057 0.000 1.342 58 M HN 0.207 nan 8.290 nan 0.000 0.405 59 I N -0.040 120.495 120.570 -0.059 0.000 2.179 59 I HA -0.293 3.877 4.170 0.001 0.000 0.242 59 I C 2.230 178.324 176.117 -0.037 0.000 1.088 59 I CA 1.541 62.798 61.300 -0.072 0.000 1.357 59 I CB -0.451 37.527 38.000 -0.037 0.000 1.051 59 I HN 0.344 nan 8.210 nan 0.000 0.409 60 E N 0.138 120.332 120.200 -0.010 0.000 2.077 60 E HA -0.309 4.042 4.350 0.001 0.000 0.193 60 E C 2.115 178.713 176.600 -0.003 0.000 0.989 60 E CA 1.222 57.626 56.400 0.006 0.000 0.800 60 E CB -0.119 29.583 29.700 0.003 0.000 0.746 60 E HN 0.337 nan 8.360 nan 0.000 0.452 61 Q N 0.752 120.543 119.800 -0.014 0.000 2.119 61 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 61 Q C 1.910 177.901 176.000 -0.014 0.000 0.972 61 Q CA 1.681 57.477 55.803 -0.011 0.000 0.847 61 Q CB -0.277 28.453 28.738 -0.013 0.000 0.903 61 Q HN 0.256 nan 8.270 nan 0.000 0.433 62 A N 0.166 122.968 122.820 -0.031 0.000 1.933 62 A HA -0.211 4.109 4.320 0.001 0.000 0.218 62 A C 1.926 179.492 177.584 -0.031 0.000 1.175 62 A CA 1.630 53.642 52.037 -0.042 0.000 0.628 62 A CB -0.535 18.415 19.000 -0.084 0.000 0.814 62 A HN 0.535 nan 8.150 nan 0.000 0.444 63 E N -0.254 119.934 120.200 -0.019 0.000 2.031 63 E HA -0.112 4.239 4.350 0.001 0.000 0.193 63 E C 2.363 178.976 176.600 0.022 0.000 0.994 63 E CA 1.006 57.418 56.400 0.020 0.000 0.800 63 E CB -0.323 29.413 29.700 0.060 0.000 0.752 63 E HN 0.602 nan 8.360 nan 0.000 0.447 64 A N 1.639 124.468 122.820 0.016 0.000 1.917 64 A HA -0.225 4.095 4.320 0.001 0.000 0.219 64 A C 1.533 179.124 177.584 0.012 0.000 1.182 64 A CA 1.878 53.924 52.037 0.015 0.000 0.633 64 A CB -0.359 18.647 19.000 0.011 0.000 0.819 64 A HN 0.118 nan 8.150 nan 0.000 0.448 65 D N -1.417 118.988 120.400 0.007 0.000 2.349 65 D HA 0.259 4.900 4.640 0.001 0.000 0.224 65 D C 1.357 177.662 176.300 0.009 0.000 1.029 65 D CA 1.039 55.043 54.000 0.007 0.000 0.879 65 D CB -0.076 40.727 40.800 0.003 0.000 0.906 65 D HN 0.632 nan 8.370 nan 0.000 0.528 66 G N 0.863 109.670 108.800 0.012 0.000 2.148 66 G HA2 -0.312 3.649 3.960 0.001 0.000 0.254 66 G HA3 -0.312 3.649 3.960 0.001 0.000 0.254 66 G C 1.086 175.994 174.900 0.014 0.000 0.981 66 G CA 0.465 45.575 45.100 0.017 0.000 0.670 66 G HN 0.403 nan 8.290 nan 0.000 0.528 67 L N -1.021 120.203 121.223 0.001 0.000 2.131 67 L HA 0.317 4.658 4.340 0.001 0.000 0.206 67 L C 1.626 178.486 176.870 -0.018 0.000 1.087 67 L CA 0.708 55.544 54.840 -0.006 0.000 0.767 67 L CB -0.155 41.894 42.059 -0.017 0.000 0.917 67 L HN 0.203 nan 8.230 nan 0.000 0.441 68 L N 0.550 121.748 121.223 -0.042 0.000 2.309 68 L HA 0.443 4.784 4.340 0.001 0.000 0.282 68 L C -0.324 176.588 176.870 0.070 0.000 1.036 68 L CA -0.300 54.494 54.840 -0.077 0.000 0.806 68 L CB 1.540 43.416 42.059 -0.304 0.000 1.220 68 L HN 0.146 nan 8.230 nan 0.000 0.429 69 R N 2.557 123.157 120.500 0.165 0.000 2.774 69 R HA 0.349 4.690 4.340 0.001 0.000 0.272 69 R C -1.980 174.478 176.300 0.263 0.000 1.000 69 R CA -1.697 54.516 56.100 0.188 0.000 0.906 69 R CB 1.351 31.716 30.300 0.109 0.000 1.227 69 R HN 0.252 nan 8.270 nan 0.000 0.468 70 P HA -0.266 nan 4.420 nan 0.000 0.227 70 P C 0.870 178.188 177.300 0.031 0.000 1.141 70 P CA 1.985 65.110 63.100 0.042 0.000 0.964 70 P CB 0.021 31.733 31.700 0.021 0.000 0.784 71 G N -2.299 106.557 108.800 0.094 0.000 3.702 71 G HA2 0.460 4.420 3.960 0.001 0.000 0.288 71 G HA3 0.460 4.420 3.960 0.001 0.000 0.288 71 G C 0.267 175.268 174.900 0.169 0.000 1.193 71 G CA 0.322 45.478 45.100 0.093 0.000 0.952 71 G HN 0.507 nan 8.290 nan 0.000 0.544 72 A N -0.117 122.874 122.820 0.285 0.000 2.296 72 A HA 0.741 5.062 4.320 0.001 0.000 0.264 72 A C 0.297 177.967 177.584 0.142 0.000 1.097 72 A CA 0.045 52.214 52.037 0.221 0.000 0.811 72 A CB 0.664 19.755 19.000 0.152 0.000 1.072 72 A HN 0.166 nan 8.150 nan 0.000 0.495 73 T N 0.818 115.354 114.554 -0.029 0.000 2.829 73 T HA 0.544 4.895 4.350 0.001 0.000 0.280 73 T C -0.426 174.095 174.700 -0.298 0.000 0.999 73 T CA 0.043 61.977 62.100 -0.277 0.000 0.983 73 T CB 0.701 69.096 68.868 -0.788 0.000 0.968 73 T HN 0.413 nan 8.240 nan 0.000 0.446 74 I N 3.598 124.014 120.570 -0.257 0.000 2.359 74 I HA 0.371 4.541 4.170 0.001 0.000 0.294 74 I C -0.734 175.248 176.117 -0.224 0.000 0.987 74 I CA -0.865 60.310 61.300 -0.209 0.000 1.225 74 I CB 1.157 39.059 38.000 -0.164 0.000 1.366 74 I HN 0.179 nan 8.210 nan 0.000 0.466 75 L N 5.636 126.763 121.223 -0.161 0.000 2.322 75 L HA 0.553 4.893 4.340 0.001 0.000 0.281 75 L C -0.501 176.344 176.870 -0.042 0.000 1.014 75 L CA -0.433 54.334 54.840 -0.121 0.000 0.815 75 L CB 1.429 43.451 42.059 -0.061 0.000 1.247 75 L HN 0.576 nan 8.230 nan 0.000 0.421 76 E N 5.384 125.567 120.200 -0.029 0.000 2.291 76 E HA 0.452 4.803 4.350 0.001 0.000 0.276 76 E C -2.667 173.959 176.600 0.043 0.000 0.896 76 E CA -1.579 54.834 56.400 0.022 0.000 0.774 76 E CB 2.516 32.212 29.700 -0.006 0.000 1.227 76 E HN 0.149 nan 8.360 nan 0.000 0.413 77 P HA 0.206 nan 4.420 nan 0.000 0.266 77 P C -0.908 176.470 177.300 0.130 0.000 1.586 77 P CA -0.159 63.013 63.100 0.119 0.000 1.088 77 P CB 0.712 32.514 31.700 0.169 0.000 1.584 78 T N 0.658 115.259 114.554 0.078 0.000 2.830 78 T HA 0.433 4.784 4.350 0.001 0.000 0.322 78 T C -0.023 174.703 174.700 0.044 0.000 1.501 78 T CA -0.300 61.841 62.100 0.068 0.000 1.036 78 T CB 0.862 69.745 68.868 0.025 0.000 1.379 78 T HN 0.101 nan 8.240 nan 0.000 0.493 79 S N 0.780 116.510 115.700 0.049 0.000 3.009 79 S HA 0.524 4.995 4.470 0.001 0.000 0.254 79 S C 0.701 175.317 174.600 0.026 0.000 1.004 79 S CA 0.189 58.413 58.200 0.039 0.000 1.119 79 S CB 0.394 63.635 63.200 0.067 0.000 1.075 79 S HN 0.996 nan 8.310 nan 0.000 0.618 80 G N 1.770 110.580 108.800 0.017 0.000 3.122 80 G HA2 0.399 4.359 3.960 0.001 0.000 0.180 80 G HA3 0.399 4.359 3.960 0.001 0.000 0.180 80 G C 0.351 175.236 174.900 -0.025 0.000 1.279 80 G CA -0.564 44.543 45.100 0.011 0.000 0.987 80 G HN 0.166 nan 8.290 nan 0.000 0.589 81 N N -0.104 118.585 118.700 -0.018 0.000 2.166 81 N HA -0.096 4.645 4.740 0.001 0.000 0.186 81 N C 2.286 177.750 175.510 -0.077 0.000 1.019 81 N CA 1.669 54.692 53.050 -0.044 0.000 0.856 81 N CB -0.438 38.044 38.487 -0.007 0.000 0.993 81 N HN 0.386 nan 8.380 nan 0.000 0.426 82 T N -0.248 114.263 114.554 -0.072 0.000 2.746 82 T HA -0.066 4.285 4.350 0.001 0.000 0.267 82 T C 1.884 176.525 174.700 -0.098 0.000 1.039 82 T CA 1.403 63.447 62.100 -0.093 0.000 1.142 82 T CB -0.602 68.198 68.868 -0.113 0.000 0.866 82 T HN 0.393 nan 8.240 nan 0.000 0.444 83 G N 1.061 109.810 108.800 -0.085 0.000 2.408 83 G HA2 -0.093 3.867 3.960 0.001 0.000 0.217 83 G HA3 -0.093 3.867 3.960 0.001 0.000 0.217 83 G C 1.518 176.336 174.900 -0.137 0.000 1.150 83 G CA 0.363 45.411 45.100 -0.088 0.000 0.776 83 G HN 0.478 nan 8.290 nan 0.000 0.542 84 I N 0.984 121.443 120.570 -0.185 0.000 2.179 84 I HA -0.171 3.999 4.170 0.001 0.000 0.242 84 I C 3.034 178.911 176.117 -0.400 0.000 1.088 84 I CA 1.145 62.224 61.300 -0.368 0.000 1.357 84 I CB -0.232 37.533 38.000 -0.392 0.000 1.051 84 I HN 0.077 nan 8.210 nan 0.000 0.409 85 S N 0.748 116.298 115.700 -0.251 0.000 2.356 85 S HA -0.128 4.343 4.470 0.001 0.000 0.223 85 S C 2.014 176.529 174.600 -0.141 0.000 1.032 85 S CA 1.318 59.406 58.200 -0.187 0.000 1.005 85 S CB -0.380 62.746 63.200 -0.124 0.000 0.867 85 S HN 0.320 nan 8.310 nan 0.000 0.449 86 L N 0.903 122.054 121.223 -0.120 0.000 2.141 86 L HA -0.110 4.231 4.340 0.001 0.000 0.209 86 L C 2.706 179.537 176.870 -0.065 0.000 1.094 86 L CA 1.008 55.798 54.840 -0.082 0.000 0.763 86 L CB -0.601 41.411 42.059 -0.078 0.000 0.908 86 L HN 0.325 nan 8.230 nan 0.000 0.437 87 A N -0.296 122.470 122.820 -0.090 0.000 1.902 87 A HA -0.259 4.062 4.320 0.001 0.000 0.217 87 A C 2.328 179.920 177.584 0.013 0.000 1.181 87 A CA 1.793 53.806 52.037 -0.039 0.000 0.623 87 A CB -0.517 18.459 19.000 -0.040 0.000 0.818 87 A HN 0.361 nan 8.150 nan 0.000 0.443 88 M N 0.112 119.690 119.600 -0.037 0.000 2.086 88 M HA -0.125 4.356 4.480 0.001 0.000 0.261 88 M C 2.230 178.547 176.300 0.028 0.000 1.067 88 M CA 2.250 57.582 55.300 0.053 0.000 1.116 88 M CB -0.911 31.688 32.600 -0.001 0.000 1.348 88 M HN 0.392 nan 8.290 nan 0.000 0.407 89 A N 0.024 122.841 122.820 -0.004 0.000 1.897 89 A HA 0.111 4.432 4.320 0.001 0.000 0.215 89 A C 2.390 180.009 177.584 0.058 0.000 1.181 89 A CA 1.888 53.933 52.037 0.013 0.000 0.620 89 A CB -1.188 17.808 19.000 -0.007 0.000 0.821 89 A HN 0.636 nan 8.150 nan 0.000 0.443 90 A N 0.368 123.230 122.820 0.070 0.000 1.873 90 A HA -0.243 4.077 4.320 0.001 0.000 0.218 90 A C 2.202 179.854 177.584 0.113 0.000 1.193 90 A CA 2.505 54.635 52.037 0.155 0.000 0.629 90 A CB -0.532 18.524 19.000 0.093 0.000 0.826 90 A HN 0.515 nan 8.150 nan 0.000 0.447 91 R N 0.024 120.555 120.500 0.052 0.000 2.081 91 R HA -0.010 4.330 4.340 0.001 0.000 0.235 91 R C 1.902 178.194 176.300 -0.013 0.000 1.131 91 R CA 1.828 57.938 56.100 0.016 0.000 0.960 91 R CB -0.870 29.447 30.300 0.029 0.000 0.856 91 R HN 0.501 nan 8.270 nan 0.000 0.436 92 L N 0.096 121.320 121.223 0.002 0.000 2.141 92 L HA -0.093 4.247 4.340 0.001 0.000 0.209 92 L C 1.992 178.836 176.870 -0.043 0.000 1.094 92 L CA 1.524 56.356 54.840 -0.014 0.000 0.763 92 L CB -0.249 41.811 42.059 0.002 0.000 0.908 92 L HN 0.209 nan 8.230 nan 0.000 0.437 93 K N -0.416 119.959 120.400 -0.041 0.000 2.444 93 K HA 0.124 4.445 4.320 0.001 0.000 0.193 93 K C 1.013 177.365 176.600 -0.413 0.000 1.024 93 K CA 0.551 56.772 56.287 -0.111 0.000 1.077 93 K CB 0.414 32.959 32.500 0.076 0.000 0.833 93 K HN 0.387 nan 8.250 nan 0.000 0.517 94 G N 0.586 109.170 108.800 -0.360 0.000 2.134 94 G HA2 -0.234 3.727 3.960 0.001 0.000 0.209 94 G HA3 -0.234 3.727 3.960 0.001 0.000 0.209 94 G C -0.519 174.066 174.900 -0.525 0.000 0.993 94 G CA -0.385 44.456 45.100 -0.433 0.000 0.669 94 G HN 0.168 nan 8.290 nan 0.000 0.519 95 Y N -0.184 120.102 120.300 -0.024 0.000 2.496 95 Y HA 0.748 5.299 4.550 0.000 0.000 0.331 95 Y C 0.821 176.688 175.900 -0.055 0.000 1.140 95 Y CA -1.357 56.720 58.100 -0.039 0.000 1.166 95 Y CB 0.880 39.312 38.460 -0.046 0.000 1.249 95 Y HN 0.178 nan 8.280 nan 0.000 0.479 96 R N 1.998 122.552 120.500 0.090 0.000 2.410 96 R HA 0.571 4.912 4.340 0.001 0.000 0.288 96 R C -1.756 174.505 176.300 -0.065 0.000 1.051 96 R CA -0.674 55.417 56.100 -0.015 0.000 1.021 96 R CB 0.770 31.033 30.300 -0.062 0.000 1.032 96 R HN 0.771 nan 8.270 nan 0.000 0.481 97 L N 5.301 126.475 121.223 -0.082 0.000 2.356 97 L HA 0.502 4.842 4.340 0.001 0.000 0.277 97 L C -1.289 175.492 176.870 -0.148 0.000 0.996 97 L CA -0.358 54.413 54.840 -0.115 0.000 0.822 97 L CB 1.659 43.678 42.059 -0.067 0.000 1.256 97 L HN 0.611 nan 8.230 nan 0.000 0.413 98 I N 4.625 125.071 120.570 -0.206 0.000 2.362 98 I HA 0.354 4.524 4.170 0.001 0.000 0.289 98 I C -0.697 175.333 176.117 -0.144 0.000 0.994 98 I CA -0.427 60.754 61.300 -0.198 0.000 1.158 98 I CB 1.472 39.296 38.000 -0.293 0.000 1.315 98 I HN 0.559 nan 8.210 nan 0.000 0.451 99 C N 6.215 125.443 119.300 -0.120 0.000 2.350 99 C HA 0.542 5.003 4.460 0.001 0.000 0.348 99 C C 0.334 175.264 174.990 -0.100 0.000 1.260 99 C CA -0.595 58.368 59.018 -0.090 0.000 1.966 99 C CB 0.940 28.634 27.740 -0.077 0.000 2.380 99 C HN 0.435 nan 8.230 nan 0.000 0.535 100 V N 6.265 126.151 119.914 -0.047 0.000 2.384 100 V HA 0.651 4.771 4.120 0.001 0.000 0.287 100 V C 0.033 176.140 176.094 0.021 0.000 1.020 100 V CA -0.117 62.169 62.300 -0.024 0.000 0.850 100 V CB 1.032 32.866 31.823 0.017 0.000 0.987 100 V HN 0.973 nan 8.190 nan 0.000 0.436 101 M N 4.309 123.933 119.600 0.041 0.000 2.622 101 M HA 0.739 5.220 4.480 0.001 0.000 0.276 101 M C -3.212 173.228 176.300 0.234 0.000 1.265 101 M CA -2.149 53.225 55.300 0.124 0.000 0.850 101 M CB 2.403 35.080 32.600 0.128 0.000 1.720 101 M HN 0.197 nan 8.290 nan 0.000 0.465 102 P HA 0.089 nan 4.420 nan 0.000 0.267 102 P C -0.218 177.208 177.300 0.209 0.000 1.200 102 P CA 0.218 63.422 63.100 0.174 0.000 0.772 102 P CB 0.387 32.145 31.700 0.098 0.000 0.855 103 E N 1.742 121.975 120.200 0.055 0.000 2.209 103 E HA -0.206 4.145 4.350 0.001 0.000 0.196 103 E C 0.495 176.886 176.600 -0.348 0.000 0.993 103 E CA 1.227 57.428 56.400 -0.332 0.000 0.819 103 E CB -0.494 29.054 29.700 -0.254 0.000 0.745 103 E HN 0.557 nan 8.360 nan 0.000 0.477 104 N N 0.677 119.304 118.700 -0.121 0.000 2.455 104 N HA 0.012 4.752 4.740 0.001 0.000 0.258 104 N C -0.689 174.815 175.510 -0.009 0.000 1.158 104 N CA -0.048 52.955 53.050 -0.077 0.000 0.893 104 N CB 0.269 38.729 38.487 -0.045 0.000 1.173 104 N HN -0.226 nan 8.380 nan 0.000 0.503 105 T N 0.521 115.098 114.554 0.037 0.000 2.919 105 T HA 0.160 4.511 4.350 0.001 0.000 0.302 105 T C 0.204 174.946 174.700 0.069 0.000 1.031 105 T CA -0.293 61.862 62.100 0.092 0.000 1.127 105 T CB 0.488 69.465 68.868 0.182 0.000 0.952 105 T HN 0.291 nan 8.240 nan 0.000 0.540 106 S N 2.022 117.759 115.700 0.062 0.000 2.558 106 S HA 0.002 4.473 4.470 0.001 0.000 0.288 106 S C 1.815 176.454 174.600 0.065 0.000 1.318 106 S CA -0.775 57.456 58.200 0.051 0.000 1.056 106 S CB 0.628 63.857 63.200 0.048 0.000 0.853 106 S HN 0.518 nan 8.310 nan 0.000 0.505 107 V N 2.739 122.685 119.914 0.053 0.000 2.392 107 V HA -0.189 3.932 4.120 0.001 0.000 0.249 107 V C 2.411 178.540 176.094 0.058 0.000 1.059 107 V CA 1.726 64.063 62.300 0.061 0.000 1.051 107 V CB -0.759 31.090 31.823 0.044 0.000 0.658 107 V HN 0.851 nan 8.190 nan 0.000 0.455 108 E N 0.080 120.307 120.200 0.046 0.000 2.049 108 E HA -0.264 4.086 4.350 0.001 0.000 0.198 108 E C 2.540 179.163 176.600 0.038 0.000 1.007 108 E CA 1.657 58.080 56.400 0.038 0.000 0.809 108 E CB -0.162 29.557 29.700 0.031 0.000 0.749 108 E HN 0.559 nan 8.360 nan 0.000 0.450 109 R N 0.190 120.714 120.500 0.041 0.000 2.083 109 R HA -0.126 4.214 4.340 0.001 0.000 0.237 109 R C 2.579 178.910 176.300 0.052 0.000 1.137 109 R CA 1.211 57.335 56.100 0.039 0.000 0.951 109 R CB -0.332 29.996 30.300 0.048 0.000 0.851 109 R HN 0.074 nan 8.270 nan 0.000 0.434 110 R N 1.111 121.658 120.500 0.077 0.000 2.091 110 R HA -0.176 4.165 4.340 0.001 0.000 0.238 110 R C 2.100 178.439 176.300 0.065 0.000 1.136 110 R CA 1.736 57.889 56.100 0.088 0.000 0.959 110 R CB -0.017 30.376 30.300 0.155 0.000 0.856 110 R HN 0.376 nan 8.270 nan 0.000 0.437 111 Q N 0.115 119.952 119.800 0.062 0.000 2.230 111 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 111 Q C 2.229 178.261 176.000 0.054 0.000 0.963 111 Q CA 0.805 56.638 55.803 0.050 0.000 0.866 111 Q CB 0.053 28.816 28.738 0.041 0.000 0.931 111 Q HN 0.400 nan 8.270 nan 0.000 0.452 112 L N 0.501 121.763 121.223 0.065 0.000 2.027 112 L HA -0.196 4.144 4.340 0.001 0.000 0.206 112 L C 2.165 179.135 176.870 0.167 0.000 1.074 112 L CA 1.015 55.920 54.840 0.108 0.000 0.745 112 L CB -0.169 41.941 42.059 0.086 0.000 0.898 112 L HN 0.292 nan 8.230 nan 0.000 0.433 113 L N -0.558 120.722 121.223 0.094 0.000 2.012 113 L HA -0.267 4.073 4.340 0.001 0.000 0.210 113 L C 2.545 179.468 176.870 0.088 0.000 1.073 113 L CA 1.527 56.411 54.840 0.075 0.000 0.748 113 L CB -0.649 41.418 42.059 0.014 0.000 0.891 113 L HN 0.315 nan 8.230 nan 0.000 0.431 114 E N 0.368 120.600 120.200 0.054 0.000 2.118 114 E HA -0.250 4.100 4.350 0.001 0.000 0.195 114 E C 2.281 178.900 176.600 0.032 0.000 0.992 114 E CA 1.606 58.026 56.400 0.032 0.000 0.804 114 E CB -0.260 29.453 29.700 0.022 0.000 0.741 114 E HN 0.579 nan 8.360 nan 0.000 0.458 115 L N -1.265 119.979 121.223 0.034 0.000 2.141 115 L HA -0.108 4.233 4.340 0.001 0.000 0.209 115 L C 1.851 178.669 176.870 -0.087 0.000 1.094 115 L CA 1.335 56.152 54.840 -0.039 0.000 0.763 115 L CB -0.401 41.613 42.059 -0.076 0.000 0.908 115 L HN -0.019 nan 8.230 nan 0.000 0.437 116 Y N 1.430 121.712 120.300 -0.030 0.000 2.529 116 Y HA 0.254 4.805 4.550 0.001 0.000 0.290 116 Y C 1.864 177.744 175.900 -0.032 0.000 1.177 116 Y CA 0.746 58.827 58.100 -0.032 0.000 1.305 116 Y CB 0.237 38.678 38.460 -0.032 0.000 1.047 116 Y HN 0.473 nan 8.280 nan 0.000 0.522 117 G N -0.420 108.429 108.800 0.083 0.000 2.141 117 G HA2 -0.190 3.770 3.960 0.001 0.000 0.231 117 G HA3 -0.190 3.770 3.960 0.001 0.000 0.231 117 G C 0.253 175.165 174.900 0.018 0.000 0.984 117 G CA -0.171 44.950 45.100 0.033 0.000 0.660 117 G HN 0.578 nan 8.290 nan 0.000 0.525 118 A N -0.316 122.518 122.820 0.023 0.000 2.425 118 A HA 0.670 4.990 4.320 0.001 0.000 0.249 118 A C 0.510 178.069 177.584 -0.042 0.000 1.084 118 A CA 0.871 52.895 52.037 -0.020 0.000 0.781 118 A CB 0.646 19.631 19.000 -0.026 0.000 1.019 118 A HN 0.987 nan 8.150 nan 0.000 0.490 119 Q N 1.029 120.787 119.800 -0.070 0.000 2.260 119 Q HA 0.647 4.988 4.340 0.001 0.000 0.242 119 Q C -1.129 174.796 176.000 -0.126 0.000 0.932 119 Q CA 0.127 55.879 55.803 -0.084 0.000 0.891 119 Q CB 0.719 29.407 28.738 -0.084 0.000 1.222 119 Q HN 0.604 nan 8.270 nan 0.000 0.453 120 I N 4.034 124.506 120.570 -0.163 0.000 2.498 120 I HA 0.419 4.590 4.170 0.001 0.000 0.290 120 I C -0.742 175.170 176.117 -0.342 0.000 1.032 120 I CA -0.700 60.427 61.300 -0.288 0.000 1.073 120 I CB 1.677 39.445 38.000 -0.386 0.000 1.251 120 I HN 0.587 nan 8.210 nan 0.000 0.426 121 I N 5.832 126.206 120.570 -0.327 0.000 2.406 121 I HA 0.366 4.536 4.170 0.001 0.000 0.290 121 I C -0.773 175.175 176.117 -0.281 0.000 0.999 121 I CA -0.472 60.691 61.300 -0.228 0.000 1.124 121 I CB 1.523 39.487 38.000 -0.061 0.000 1.289 121 I HN 0.345 nan 8.210 nan 0.000 0.441 122 F N 4.154 124.125 119.950 0.035 0.000 2.396 122 F HA 0.303 4.830 4.527 0.001 0.000 0.343 122 F C 0.993 176.813 175.800 0.034 0.000 1.104 122 F CA -0.314 57.705 58.000 0.032 0.000 1.161 122 F CB 1.491 40.507 39.000 0.028 0.000 1.146 122 F HN 0.446 nan 8.300 nan 0.000 0.522 123 S N 2.361 118.203 115.700 0.238 0.000 2.681 123 S HA 0.825 5.295 4.470 0.001 0.000 0.299 123 S C 0.102 174.773 174.600 0.119 0.000 1.113 123 S CA -0.935 57.351 58.200 0.143 0.000 1.013 123 S CB 1.513 64.776 63.200 0.105 0.000 1.076 123 S HN 0.925 nan 8.310 nan 0.000 0.534 132 A N 1.464 124.322 122.820 0.062 0.000 1.917 132 A HA -0.039 4.281 4.320 0.001 0.000 0.219 132 A C 2.283 179.912 177.584 0.076 0.000 1.182 132 A CA 2.326 54.409 52.037 0.076 0.000 0.633 132 A CB -1.031 18.023 19.000 0.089 0.000 0.819 132 A HN 0.386 nan 8.150 nan 0.000 0.448 133 V N -0.348 119.614 119.914 0.080 0.000 2.270 133 V HA -0.204 3.917 4.120 0.001 0.000 0.245 133 V C 3.067 179.174 176.094 0.022 0.000 1.043 133 V CA 1.880 64.229 62.300 0.082 0.000 1.014 133 V CB -1.336 30.554 31.823 0.111 0.000 0.645 133 V HN 0.623 nan 8.190 nan 0.000 0.447 134 A N -0.214 122.614 122.820 0.014 0.000 1.908 134 A HA -0.295 4.025 4.320 0.001 0.000 0.218 134 A C 2.508 180.101 177.584 0.014 0.000 1.181 134 A CA 2.770 54.807 52.037 -0.000 0.000 0.627 134 A CB -1.070 17.933 19.000 0.004 0.000 0.818 134 A HN 0.513 nan 8.150 nan 0.000 0.445 135 T N -0.880 113.694 114.554 0.033 0.000 2.821 135 T HA 0.027 4.378 4.350 0.001 0.000 0.267 135 T C 1.940 176.675 174.700 0.058 0.000 1.046 135 T CA 1.940 64.067 62.100 0.046 0.000 1.139 135 T CB -0.487 68.415 68.868 0.056 0.000 0.871 135 T HN 0.570 nan 8.240 nan 0.000 0.454 136 A N 1.204 124.058 122.820 0.056 0.000 1.940 136 A HA -0.062 4.258 4.320 0.001 0.000 0.219 136 A C 2.360 179.981 177.584 0.062 0.000 1.176 136 A CA 2.050 54.126 52.037 0.065 0.000 0.631 136 A CB -0.700 18.337 19.000 0.061 0.000 0.814 136 A HN 0.627 nan 8.150 nan 0.000 0.446 137 K N -0.317 120.095 120.400 0.021 0.000 2.057 137 K HA -0.145 4.176 4.320 0.001 0.000 0.206 137 K C 1.914 178.527 176.600 0.021 0.000 1.050 137 K CA 1.442 57.728 56.287 -0.003 0.000 0.935 137 K CB -0.153 32.312 32.500 -0.058 0.000 0.715 137 K HN 0.630 nan 8.250 nan 0.000 0.439 138 E N 0.734 120.949 120.200 0.025 0.000 2.051 138 E HA -0.202 4.148 4.350 0.001 0.000 0.192 138 E C 2.118 178.746 176.600 0.047 0.000 0.991 138 E CA 1.340 57.756 56.400 0.026 0.000 0.799 138 E CB -0.109 29.604 29.700 0.023 0.000 0.748 138 E HN 0.258 nan 8.360 nan 0.000 0.449 139 L N 0.652 121.933 121.223 0.096 0.000 2.012 139 L HA -0.239 4.102 4.340 0.001 0.000 0.210 139 L C 2.624 179.636 176.870 0.236 0.000 1.073 139 L CA 1.230 56.177 54.840 0.179 0.000 0.748 139 L CB -0.547 41.689 42.059 0.295 0.000 0.891 139 L HN 0.164 nan 8.230 nan 0.000 0.431 140 A N -0.162 122.805 122.820 0.246 0.000 1.978 140 A HA -0.152 4.168 4.320 0.001 0.000 0.220 140 A C 2.398 180.058 177.584 0.126 0.000 1.170 140 A CA 1.665 53.858 52.037 0.260 0.000 0.636 140 A CB -0.655 18.439 19.000 0.158 0.000 0.810 140 A HN 0.431 nan 8.150 nan 0.000 0.448 141 A N -0.415 122.436 122.820 0.052 0.000 2.168 141 A HA 0.059 4.380 4.320 0.001 0.000 0.215 141 A C 2.172 179.729 177.584 -0.044 0.000 1.152 141 A CA 1.858 53.897 52.037 0.004 0.000 0.716 141 A CB -1.009 17.988 19.000 -0.004 0.000 0.794 141 A HN 0.742 nan 8.150 nan 0.000 0.465 142 T N -3.015 111.482 114.554 -0.096 0.000 3.067 142 T HA 0.055 4.405 4.350 0.001 0.000 0.261 142 T C 0.526 175.075 174.700 -0.252 0.000 1.110 142 T CA 0.621 62.610 62.100 -0.184 0.000 1.113 142 T CB -0.148 68.556 68.868 -0.272 0.000 0.917 142 T HN 0.257 nan 8.240 nan 0.000 0.499 143 N N 1.059 119.612 118.700 -0.244 0.000 2.478 143 N HA 0.322 5.062 4.740 0.001 0.000 0.291 143 N C -2.582 172.894 175.510 -0.057 0.000 1.090 143 N CA -1.908 50.981 53.050 -0.267 0.000 0.911 143 N CB 2.571 40.625 38.487 -0.722 0.000 1.546 143 N HN -0.154 nan 8.380 nan 0.000 0.500 144 P HA -0.081 nan 4.420 nan 0.000 0.225 144 P C 0.921 178.270 177.300 0.083 0.000 1.148 144 P CA 0.954 64.071 63.100 0.028 0.000 0.779 144 P CB 0.382 32.090 31.700 0.012 0.000 0.780 145 S N -2.735 113.042 115.700 0.128 0.000 2.556 145 S HA 0.063 4.533 4.470 0.001 0.000 0.216 145 S C -0.072 174.764 174.600 0.394 0.000 0.970 145 S CA -0.693 57.636 58.200 0.216 0.000 0.912 145 S CB -0.497 62.828 63.200 0.207 0.000 0.790 145 S HN -0.056 nan 8.310 nan 0.000 0.504 146 W N 1.464 122.763 121.300 -0.002 0.000 2.429 146 W HA 0.644 5.304 4.660 0.001 0.000 0.314 146 W C -0.948 175.559 176.519 -0.020 0.000 1.062 146 W CA -1.231 56.109 57.345 -0.009 0.000 1.211 146 W CB 1.336 30.793 29.460 -0.005 0.000 1.305 146 W HN -0.179 nan 8.180 nan 0.000 0.476 147 V N 5.027 125.007 119.914 0.109 0.000 2.638 147 V HA 0.389 4.510 4.120 0.001 0.000 0.306 147 V C -0.303 175.794 176.094 0.005 0.000 1.052 147 V CA -1.196 61.127 62.300 0.039 0.000 0.885 147 V CB 1.858 33.665 31.823 -0.026 0.000 0.999 147 V HN 0.525 nan 8.190 nan 0.000 0.424 148 M N 4.314 123.931 119.600 0.029 0.000 2.080 148 M HA 0.437 4.918 4.480 0.001 0.000 0.350 148 M C 0.307 176.641 176.300 0.056 0.000 1.173 148 M CA -0.341 54.981 55.300 0.037 0.000 1.052 148 M CB 1.111 33.738 32.600 0.045 0.000 1.577 148 M HN 0.675 nan 8.290 nan 0.000 0.455 149 L N 4.696 125.949 121.223 0.049 0.000 2.095 149 L HA -0.018 4.323 4.340 0.001 0.000 0.204 149 L C 0.054 177.012 176.870 0.146 0.000 1.080 149 L CA 0.363 55.233 54.840 0.049 0.000 0.759 149 L CB -0.188 41.863 42.059 -0.013 0.000 0.914 149 L HN 0.803 nan 8.230 nan 0.000 0.439 150 Y N 1.752 122.047 120.300 -0.008 0.000 2.953 150 Y HA -0.304 4.246 4.550 0.001 0.000 0.113 150 Y C 1.423 177.326 175.900 0.004 0.000 1.985 150 Y CA 0.113 58.229 58.100 0.026 0.000 0.995 150 Y CB -1.209 37.282 38.460 0.053 0.000 1.624 150 Y HN 0.489 nan 8.280 nan 0.000 0.335 151 Q N 0.877 120.507 119.800 -0.283 0.000 2.197 151 Q HA -0.238 4.103 4.340 0.001 0.000 0.207 151 Q C 1.074 176.772 176.000 -0.504 0.000 0.984 151 Q CA 2.232 57.804 55.803 -0.384 0.000 0.869 151 Q CB -0.480 27.984 28.738 -0.456 0.000 0.906 151 Q HN 0.750 nan 8.270 nan 0.000 0.426 152 Y N 0.588 120.513 120.300 -0.626 0.000 2.439 152 Y HA 0.105 4.655 4.550 0.001 0.000 0.292 152 Y C 2.220 177.903 175.900 -0.361 0.000 1.130 152 Y CA 1.102 58.896 58.100 -0.510 0.000 1.254 152 Y CB 0.151 38.268 38.460 -0.572 0.000 1.000 152 Y HN 0.353 nan 8.280 nan 0.000 0.554 153 G N -1.656 106.982 108.800 -0.270 0.000 3.342 153 G HA2 -0.028 3.932 3.960 0.001 0.000 0.252 153 G HA3 -0.028 3.932 3.960 0.001 0.000 0.252 153 G C -0.095 174.857 174.900 0.086 0.000 1.011 153 G CA -0.293 44.851 45.100 0.075 0.000 0.869 153 G HN 0.022 nan 8.290 nan 0.000 0.514 154 N N 1.450 120.160 118.700 0.017 0.000 2.408 154 N HA 0.254 4.994 4.740 0.001 0.000 0.257 154 N C -1.683 173.835 175.510 0.013 0.000 1.064 154 N CA -1.826 51.242 53.050 0.030 0.000 0.952 154 N CB 2.447 40.940 38.487 0.009 0.000 1.093 154 N HN -0.142 nan 8.380 nan 0.000 0.490 155 P HA -0.002 nan 4.420 nan 0.000 0.226 155 P C 0.777 178.078 177.300 0.002 0.000 1.153 155 P CA 0.594 63.701 63.100 0.011 0.000 0.777 155 P CB 0.187 31.890 31.700 0.004 0.000 0.794 156 A N 0.253 123.069 122.820 -0.005 0.000 2.024 156 A HA -0.257 4.063 4.320 0.001 0.000 0.220 156 A C 2.318 179.885 177.584 -0.029 0.000 1.164 156 A CA 1.847 53.873 52.037 -0.018 0.000 0.643 156 A CB -1.488 17.498 19.000 -0.024 0.000 0.806 156 A HN 0.170 nan 8.150 nan 0.000 0.451 157 N N 0.058 118.745 118.700 -0.021 0.000 2.039 157 N HA -0.131 4.610 4.740 0.001 0.000 0.193 157 N C 1.697 177.244 175.510 0.060 0.000 1.044 157 N CA 2.426 55.470 53.050 -0.011 0.000 0.847 157 N CB -0.858 37.618 38.487 -0.018 0.000 1.030 157 N HN 0.357 nan 8.380 nan 0.000 0.422 158 T N 1.129 115.736 114.554 0.088 0.000 2.684 158 T HA -0.129 4.222 4.350 0.001 0.000 0.267 158 T C 1.058 175.834 174.700 0.128 0.000 1.036 158 T CA 1.679 63.863 62.100 0.140 0.000 1.148 158 T CB -0.569 68.348 68.868 0.081 0.000 0.863 158 T HN 0.301 nan 8.240 nan 0.000 0.436 159 D N 1.208 121.642 120.400 0.056 0.000 2.190 159 D HA -0.104 4.537 4.640 0.001 0.000 0.200 159 D C 2.407 178.731 176.300 0.039 0.000 0.992 159 D CA 1.464 55.503 54.000 0.065 0.000 0.854 159 D CB -0.515 40.296 40.800 0.019 0.000 0.936 159 D HN 0.536 nan 8.370 nan 0.000 0.462 160 S N -0.353 115.302 115.700 -0.075 0.000 2.402 160 S HA -0.186 4.285 4.470 0.001 0.000 0.229 160 S C 1.765 176.197 174.600 -0.279 0.000 1.021 160 S CA 0.852 58.924 58.200 -0.214 0.000 0.974 160 S CB -0.377 62.625 63.200 -0.330 0.000 0.800 160 S HN 0.356 nan 8.310 nan 0.000 0.484 161 H N -0.870 118.201 119.070 0.001 0.000 2.415 161 H HA 0.093 4.649 4.556 0.000 0.000 0.297 161 H C 1.937 177.224 175.328 -0.069 0.000 1.048 161 H CA 1.311 57.338 56.048 -0.034 0.000 1.365 161 H CB -0.754 29.015 29.762 0.010 0.000 1.421 161 H HN 0.552 nan 8.280 nan 0.000 0.533 162 Y N 1.359 121.664 120.300 0.010 0.000 2.114 162 Y HA -0.262 4.291 4.550 0.005 0.000 0.282 162 Y C 2.391 178.167 175.900 -0.207 0.000 1.165 162 Y CA 1.591 59.675 58.100 -0.027 0.000 1.148 162 Y CB -0.473 38.020 38.460 0.054 0.000 0.972 162 Y HN 0.103 nan 8.280 nan 0.000 0.504 163 C N -0.507 118.742 119.300 -0.085 0.000 2.594 163 C HA 0.338 4.798 4.460 0.001 0.000 0.265 163 C C 2.328 177.151 174.990 -0.279 0.000 1.351 163 C CA 0.663 59.563 59.018 -0.198 0.000 1.744 163 C CB -0.847 26.875 27.740 -0.031 0.000 1.890 163 C HN 0.778 nan 8.230 nan 0.000 0.551 164 G N 0.203 108.844 108.800 -0.266 0.000 2.561 164 G HA2 0.070 4.031 3.960 0.001 0.000 0.197 164 G HA3 0.070 4.031 3.960 0.001 0.000 0.197 164 G C 1.429 176.185 174.900 -0.239 0.000 1.250 164 G CA 0.933 45.895 45.100 -0.230 0.000 0.703 164 G HN 0.281 nan 8.290 nan 0.000 0.625 165 T N 1.599 116.059 114.554 -0.157 0.000 2.652 165 T HA -0.041 4.309 4.350 0.001 0.000 0.267 165 T C 2.414 176.947 174.700 -0.278 0.000 1.039 165 T CA 1.804 63.835 62.100 -0.115 0.000 1.153 165 T CB -0.807 68.113 68.868 0.087 0.000 0.863 165 T HN 0.354 nan 8.240 nan 0.000 0.428 166 G N 2.678 111.232 108.800 -0.410 0.000 2.545 166 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 166 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 166 G C -0.652 173.839 174.900 -0.682 0.000 1.218 166 G CA 0.910 45.686 45.100 -0.540 0.000 0.787 166 G HN 0.389 nan 8.290 nan 0.000 0.571 167 P HA -0.100 nan 4.420 nan 0.000 0.216 167 P C 1.669 178.775 177.300 -0.322 0.000 1.154 167 P CA 1.626 64.266 63.100 -0.768 0.000 0.865 167 P CB -0.069 31.193 31.700 -0.729 0.000 0.789 168 E N -0.860 119.173 120.200 -0.278 0.000 2.077 168 E HA -0.151 4.199 4.350 0.001 0.000 0.193 168 E C 2.045 178.571 176.600 -0.124 0.000 0.989 168 E CA 0.904 57.209 56.400 -0.158 0.000 0.800 168 E CB -0.584 29.043 29.700 -0.122 0.000 0.746 168 E HN 0.241 nan 8.360 nan 0.000 0.452 169 L N 0.348 121.486 121.223 -0.140 0.000 2.027 169 L HA -0.178 4.162 4.340 0.001 0.000 0.206 169 L C 2.525 179.340 176.870 -0.092 0.000 1.074 169 L CA 0.427 55.205 54.840 -0.104 0.000 0.745 169 L CB -0.290 41.697 42.059 -0.120 0.000 0.898 169 L HN 0.194 nan 8.230 nan 0.000 0.433 170 L N 0.157 121.341 121.223 -0.065 0.000 2.079 170 L HA -0.168 4.173 4.340 0.001 0.000 0.210 170 L C 2.572 179.412 176.870 -0.049 0.000 1.081 170 L CA 1.997 56.825 54.840 -0.021 0.000 0.752 170 L CB -0.684 41.425 42.059 0.082 0.000 0.896 170 L HN 0.162 nan 8.230 nan 0.000 0.433 171 A N -1.077 121.704 122.820 -0.065 0.000 1.898 171 A HA -0.173 4.148 4.320 0.001 0.000 0.216 171 A C 1.940 179.476 177.584 -0.079 0.000 1.181 171 A CA 1.823 53.823 52.037 -0.063 0.000 0.620 171 A CB -0.631 18.330 19.000 -0.065 0.000 0.819 171 A HN 0.499 nan 8.150 nan 0.000 0.442 172 D N -1.796 118.543 120.400 -0.101 0.000 2.289 172 D HA 0.131 4.772 4.640 0.001 0.000 0.207 172 D C 0.021 176.180 176.300 -0.235 0.000 0.966 172 D CA 0.647 54.565 54.000 -0.137 0.000 0.868 172 D CB 0.426 41.155 40.800 -0.117 0.000 0.943 172 D HN 0.263 nan 8.370 nan 0.000 0.514 173 L N 1.179 122.270 121.223 -0.220 0.000 2.511 173 L HA 0.265 4.605 4.340 0.001 0.000 0.252 173 L C -2.106 174.668 176.870 -0.159 0.000 1.542 173 L CA -1.284 53.381 54.840 -0.291 0.000 0.822 173 L CB 1.481 43.321 42.059 -0.366 0.000 1.050 173 L HN -0.271 nan 8.230 nan 0.000 0.516 174 P HA -0.194 nan 4.420 nan 0.000 0.221 174 P C 0.571 177.842 177.300 -0.048 0.000 1.145 174 P CA 1.137 64.199 63.100 -0.063 0.000 0.795 174 P CB 0.175 31.846 31.700 -0.048 0.000 0.775 175 E N -0.171 119.991 120.200 -0.062 0.000 2.445 175 E HA 0.024 4.374 4.350 0.001 0.000 0.189 175 E C 0.746 177.346 176.600 0.000 0.000 1.069 175 E CA -0.657 55.732 56.400 -0.020 0.000 0.871 175 E CB -0.702 29.001 29.700 0.006 0.000 0.991 175 E HN 0.296 nan 8.360 nan 0.000 0.481 176 I N 2.663 123.220 120.570 -0.020 0.000 2.710 176 I HA -0.124 4.047 4.170 0.001 0.000 0.286 176 I C 1.101 177.243 176.117 0.042 0.000 1.181 176 I CA 0.848 62.162 61.300 0.023 0.000 1.430 176 I CB 0.892 38.903 38.000 0.018 0.000 1.367 176 I HN 0.121 nan 8.210 nan 0.000 0.577 177 T N 2.035 116.642 114.554 0.088 0.000 2.964 177 T HA 0.262 4.613 4.350 0.001 0.000 0.249 177 T C 0.107 174.665 174.700 -0.236 0.000 1.000 177 T CA -0.060 62.024 62.100 -0.027 0.000 0.992 177 T CB -0.042 68.862 68.868 0.059 0.000 1.087 177 T HN 0.681 nan 8.240 nan 0.000 0.489 178 H N -0.156 118.985 119.070 0.118 0.000 2.865 178 H HA 0.608 5.164 4.556 0.001 0.000 0.362 178 H C -2.030 173.417 175.328 0.198 0.000 1.114 178 H CA -1.000 55.124 56.048 0.127 0.000 1.208 178 H CB 1.566 31.377 29.762 0.081 0.000 1.727 178 H HN 0.200 nan 8.280 nan 0.000 0.534 179 F N 3.558 123.591 119.950 0.140 0.000 2.444 179 F HA 0.609 5.138 4.527 0.002 0.000 0.342 179 F C -1.265 174.586 175.800 0.086 0.000 1.121 179 F CA -0.862 57.198 58.000 0.100 0.000 0.997 179 F CB 0.887 39.930 39.000 0.072 0.000 1.130 179 F HN 0.301 nan 8.300 nan 0.000 0.454 180 V N 5.817 125.374 119.914 -0.595 0.000 2.448 180 V HA 0.925 5.046 4.120 0.001 0.000 0.295 180 V C -0.308 175.331 176.094 -0.759 0.000 1.025 180 V CA -0.406 61.580 62.300 -0.523 0.000 0.859 180 V CB 0.810 32.468 31.823 -0.275 0.000 0.988 180 V HN 1.070 nan 8.190 nan 0.000 0.431 181 A N 3.169 125.660 122.820 -0.549 0.000 2.602 181 A HA 0.934 5.255 4.320 0.001 0.000 0.290 181 A C -0.043 177.443 177.584 -0.164 0.000 1.114 181 A CA -0.181 51.636 52.037 -0.367 0.000 0.683 181 A CB 1.502 20.275 19.000 -0.377 0.000 1.281 181 A HN 1.141 nan 8.150 nan 0.000 0.416 182 G N -0.649 108.091 108.800 -0.100 0.000 2.476 182 G HA2 0.522 4.483 3.960 0.001 0.000 0.269 182 G HA3 0.522 4.483 3.960 0.001 0.000 0.269 182 G C -0.589 174.301 174.900 -0.017 0.000 1.195 182 G CA -0.376 44.696 45.100 -0.047 0.000 0.843 182 G HN 1.013 nan 8.290 nan 0.000 0.545 183 L N 2.702 123.929 121.223 0.007 0.000 2.277 183 L HA 0.623 4.964 4.340 0.001 0.000 0.284 183 L C 0.761 177.656 176.870 0.041 0.000 1.028 183 L CA -0.329 54.530 54.840 0.032 0.000 0.835 183 L CB 0.955 43.036 42.059 0.037 0.000 1.215 183 L HN 0.697 nan 8.230 nan 0.000 0.425 184 G N 1.017 109.851 108.800 0.057 0.000 2.542 184 G HA2 0.014 3.974 3.960 0.001 0.000 0.208 184 G HA3 0.014 3.974 3.960 0.001 0.000 0.208 184 G C 0.982 175.979 174.900 0.162 0.000 1.976 184 G CA 0.774 45.932 45.100 0.097 0.000 0.722 184 G HN 0.518 nan 8.290 nan 0.000 0.798 185 T N -0.926 113.703 114.554 0.125 0.000 3.007 185 T HA 0.013 4.364 4.350 0.001 0.000 0.270 185 T C 1.696 176.464 174.700 0.114 0.000 1.107 185 T CA 2.695 64.871 62.100 0.126 0.000 1.118 185 T CB -0.690 68.100 68.868 -0.129 0.000 0.889 185 T HN 1.819 nan 8.240 nan 0.000 0.506 186 T N -3.351 111.258 114.554 0.092 0.000 5.975 186 T HA -0.201 4.149 4.350 0.001 0.000 0.273 186 T C 1.626 176.378 174.700 0.086 0.000 2.189 186 T CA 1.273 63.437 62.100 0.108 0.000 3.660 186 T CB -2.376 66.603 68.868 0.185 0.000 1.044 186 T HN 0.791 nan 8.240 nan 0.000 1.166 187 G N 0.993 109.831 108.800 0.064 0.000 2.418 187 G HA2 -0.037 3.923 3.960 0.001 0.000 0.217 187 G HA3 -0.037 3.923 3.960 0.001 0.000 0.217 187 G C 1.449 176.352 174.900 0.004 0.000 1.158 187 G CA 1.627 46.790 45.100 0.104 0.000 0.771 187 G HN 0.708 nan 8.290 nan 0.000 0.545 188 T N 1.428 115.797 114.554 -0.309 0.000 2.684 188 T HA -0.068 4.282 4.350 0.001 0.000 0.267 188 T C 2.419 177.075 174.700 -0.073 0.000 1.036 188 T CA 1.067 62.772 62.100 -0.658 0.000 1.148 188 T CB -0.245 68.382 68.868 -0.402 0.000 0.863 188 T HN 0.140 nan 8.240 nan 0.000 0.436 189 L N 0.081 121.346 121.223 0.070 0.000 2.027 189 L HA -0.055 4.286 4.340 0.001 0.000 0.206 189 L C 2.786 179.752 176.870 0.160 0.000 1.074 189 L CA 0.884 55.840 54.840 0.194 0.000 0.745 189 L CB -0.457 41.694 42.059 0.153 0.000 0.898 189 L HN 0.236 nan 8.230 nan 0.000 0.433 190 M N -0.661 119.011 119.600 0.120 0.000 2.132 190 M HA -0.072 4.409 4.480 0.001 0.000 0.263 190 M C 2.322 178.702 176.300 0.134 0.000 1.065 190 M CA 1.826 57.190 55.300 0.106 0.000 1.122 190 M CB -1.697 30.953 32.600 0.084 0.000 1.365 190 M HN 0.289 nan 8.290 nan 0.000 0.411 191 G N -0.319 108.580 108.800 0.164 0.000 2.404 191 G HA2 -0.127 3.833 3.960 0.001 0.000 0.213 191 G HA3 -0.127 3.833 3.960 0.001 0.000 0.213 191 G C 1.517 176.566 174.900 0.249 0.000 1.189 191 G CA 1.187 46.438 45.100 0.251 0.000 0.796 191 G HN 0.407 nan 8.290 nan 0.000 0.532 192 T N 1.157 115.774 114.554 0.105 0.000 2.708 192 T HA -0.028 4.323 4.350 0.001 0.000 0.266 192 T C 2.493 177.186 174.700 -0.010 0.000 1.037 192 T CA 1.421 63.465 62.100 -0.094 0.000 1.146 192 T CB -0.636 67.926 68.868 -0.510 0.000 0.865 192 T HN 0.329 nan 8.240 nan 0.000 0.435 193 G N 1.318 110.170 108.800 0.087 0.000 2.446 193 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 193 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 193 G C 1.590 176.577 174.900 0.145 0.000 1.168 193 G CA 0.924 46.107 45.100 0.138 0.000 0.771 193 G HN 0.436 nan 8.290 nan 0.000 0.551 194 R N -0.762 119.853 120.500 0.192 0.000 2.081 194 R HA -0.038 4.302 4.340 0.001 0.000 0.235 194 R C 2.264 178.755 176.300 0.319 0.000 1.131 194 R CA 1.381 57.616 56.100 0.225 0.000 0.960 194 R CB -0.471 29.958 30.300 0.215 0.000 0.856 194 R HN 0.351 nan 8.270 nan 0.000 0.436 195 F N 1.022 121.106 119.950 0.223 0.000 2.102 195 F HA -0.150 4.374 4.527 -0.005 0.000 0.298 195 F C 1.734 177.564 175.800 0.051 0.000 1.105 195 F CA 1.531 59.537 58.000 0.011 0.000 1.239 195 F CB -0.145 38.629 39.000 -0.377 0.000 0.991 195 F HN -0.012 nan 8.300 nan 0.000 0.474 196 L N -0.018 121.271 121.223 0.111 0.000 2.141 196 L HA -0.170 4.171 4.340 0.001 0.000 0.209 196 L C 2.601 179.469 176.870 -0.004 0.000 1.094 196 L CA 0.901 55.755 54.840 0.023 0.000 0.763 196 L CB -0.618 41.460 42.059 0.031 0.000 0.908 196 L HN 0.072 nan 8.230 nan 0.000 0.437 197 R N 0.376 120.890 120.500 0.023 0.000 2.115 197 R HA -0.133 4.207 4.340 0.001 0.000 0.230 197 R C 1.803 178.077 176.300 -0.044 0.000 1.111 197 R CA 1.045 57.147 56.100 0.003 0.000 0.976 197 R CB -0.357 29.958 30.300 0.026 0.000 0.870 197 R HN 0.496 nan 8.270 nan 0.000 0.445 198 E N -0.690 119.475 120.200 -0.059 0.000 2.418 198 E HA -0.111 4.239 4.350 0.001 0.000 0.197 198 E C 0.792 177.114 176.600 -0.463 0.000 1.026 198 E CA 0.793 57.074 56.400 -0.198 0.000 0.862 198 E CB 0.136 29.738 29.700 -0.163 0.000 0.799 198 E HN 0.505 nan 8.360 nan 0.000 0.518 199 H N -2.048 116.842 119.070 -0.299 0.000 2.824 199 H HA 0.176 4.731 4.556 -0.002 0.000 0.238 199 H C -0.250 174.979 175.328 -0.165 0.000 0.931 199 H CA -0.023 55.856 56.048 -0.281 0.000 1.090 199 H CB 0.969 30.457 29.762 -0.457 0.000 1.433 199 H HN -0.164 nan 8.280 nan 0.000 0.437 200 V N 1.625 121.528 119.914 -0.018 0.000 2.394 200 V HA 0.422 4.543 4.120 0.001 0.000 0.282 200 V C 1.126 177.198 176.094 -0.035 0.000 1.031 200 V CA 0.082 62.369 62.300 -0.022 0.000 0.881 200 V CB 1.345 33.161 31.823 -0.011 0.000 0.982 200 V HN 0.485 nan 8.190 nan 0.000 0.451 201 A N 3.652 126.450 122.820 -0.037 0.000 1.859 201 A HA -0.160 4.161 4.320 0.001 0.000 0.217 201 A C 1.550 179.113 177.584 -0.036 0.000 1.198 201 A CA 2.072 54.084 52.037 -0.040 0.000 0.629 201 A CB -0.295 18.684 19.000 -0.035 0.000 0.830 201 A HN 0.804 nan 8.150 nan 0.000 0.446 202 N N -0.440 118.237 118.700 -0.037 0.000 2.416 202 N HA 0.177 4.918 4.740 0.001 0.000 0.267 202 N C -0.585 174.887 175.510 -0.062 0.000 1.294 202 N CA -0.105 52.920 53.050 -0.041 0.000 0.891 202 N CB 0.792 39.257 38.487 -0.038 0.000 1.238 202 N HN 0.196 nan 8.380 nan 0.000 0.508 203 V N 1.537 121.420 119.914 -0.052 0.000 2.763 203 V HA 0.021 4.142 4.120 0.001 0.000 0.306 203 V C -0.029 176.032 176.094 -0.056 0.000 1.059 203 V CA 0.431 62.694 62.300 -0.062 0.000 1.138 203 V CB 0.488 32.306 31.823 -0.009 0.000 0.940 203 V HN 0.141 nan 8.190 nan 0.000 0.489 204 K N 6.560 126.893 120.400 -0.112 0.000 2.159 204 K HA 0.570 4.891 4.320 0.001 0.000 0.266 204 K C -0.913 175.749 176.600 0.103 0.000 0.975 204 K CA -0.508 55.768 56.287 -0.019 0.000 0.865 204 K CB 1.429 33.898 32.500 -0.051 0.000 1.087 204 K HN 0.437 nan 8.250 nan 0.000 0.446 205 I N 3.771 124.422 120.570 0.135 0.000 2.328 205 I HA 0.236 4.406 4.170 0.001 0.000 0.287 205 I C -0.543 175.664 176.117 0.150 0.000 1.012 205 I CA -0.786 60.629 61.300 0.191 0.000 1.195 205 I CB 1.079 39.195 38.000 0.194 0.000 1.350 205 I HN 0.260 nan 8.210 nan 0.000 0.464 206 V N 5.713 125.691 119.914 0.107 0.000 2.409 206 V HA 0.651 4.771 4.120 0.001 0.000 0.291 206 V C 0.517 176.615 176.094 0.005 0.000 1.020 206 V CA -0.802 61.540 62.300 0.071 0.000 0.848 206 V CB 1.636 33.482 31.823 0.038 0.000 0.990 206 V HN 0.829 nan 8.190 nan 0.000 0.430 207 A N 3.984 126.841 122.820 0.061 0.000 2.331 207 A HA 0.853 5.173 4.320 0.001 0.000 0.283 207 A C 0.297 177.908 177.584 0.045 0.000 1.142 207 A CA -0.127 51.934 52.037 0.041 0.000 0.812 207 A CB 0.818 19.868 19.000 0.082 0.000 1.074 207 A HN 1.323 nan 8.150 nan 0.000 0.497 208 A N 2.773 125.592 122.820 -0.001 0.000 2.303 208 A HA 0.684 5.005 4.320 0.001 0.000 0.320 208 A C -0.161 177.437 177.584 0.024 0.000 1.192 208 A CA -0.398 51.650 52.037 0.018 0.000 0.821 208 A CB 0.399 19.376 19.000 -0.038 0.000 1.188 208 A HN 0.976 nan 8.150 nan 0.000 0.492 209 E N 2.541 122.769 120.200 0.047 0.000 2.456 209 E HA 0.800 5.151 4.350 0.001 0.000 0.276 209 E C -3.098 173.514 176.600 0.020 0.000 0.981 209 E CA -2.078 54.337 56.400 0.025 0.000 0.814 209 E CB 2.117 31.831 29.700 0.024 0.000 1.382 209 E HN 0.351 nan 8.360 nan 0.000 0.459 228 P HA 0.272 nan 4.420 nan 0.000 0.268 228 P C 0.775 178.162 177.300 0.145 0.000 1.205 228 P CA -0.097 63.044 63.100 0.069 0.000 0.771 228 P CB 0.964 32.714 31.700 0.083 0.000 0.858 229 E N 0.902 121.183 120.200 0.135 0.000 2.268 229 E HA -0.104 4.246 4.350 0.001 0.000 0.195 229 E C 1.065 177.746 176.600 0.134 0.000 0.995 229 E CA 0.605 57.090 56.400 0.141 0.000 0.836 229 E CB -0.035 29.764 29.700 0.164 0.000 0.763 229 E HN 0.459 nan 8.360 nan 0.000 0.491 230 L N 0.080 121.387 121.223 0.140 0.000 2.529 230 L HA 0.057 4.398 4.340 0.001 0.000 0.223 230 L C 0.662 177.619 176.870 0.144 0.000 1.113 230 L CA -0.408 54.503 54.840 0.118 0.000 0.861 230 L CB -0.015 42.103 42.059 0.098 0.000 1.012 230 L HN 0.150 nan 8.230 nan 0.000 0.461 231 Y N 2.163 122.493 120.300 0.050 0.000 2.712 231 Y HA -0.047 4.503 4.550 0.001 0.000 0.333 231 Y C 0.159 176.083 175.900 0.041 0.000 1.225 231 Y CA -0.018 58.110 58.100 0.047 0.000 1.499 231 Y CB 0.238 38.725 38.460 0.045 0.000 1.288 231 Y HN -0.041 nan 8.280 nan 0.000 0.575 232 D N 7.933 127.931 120.400 -0.669 0.000 2.492 232 D HA 0.262 4.903 4.640 0.001 0.000 0.248 232 D C -2.149 173.548 176.300 -1.005 0.000 1.101 232 D CA -2.118 51.514 54.000 -0.612 0.000 0.840 232 D CB 2.255 42.892 40.800 -0.272 0.000 1.209 232 D HN 0.314 nan 8.370 nan 0.000 0.524 233 P HA -0.065 nan 4.420 nan 0.000 0.224 233 P C 0.130 177.340 177.300 -0.150 0.000 1.142 233 P CA 1.039 63.943 63.100 -0.327 0.000 0.778 233 P CB 0.396 32.063 31.700 -0.054 0.000 0.764 234 E N -2.233 117.869 120.200 -0.164 0.000 2.660 234 E HA 0.148 4.499 4.350 0.001 0.000 0.216 234 E C 1.235 177.809 176.600 -0.043 0.000 0.986 234 E CA -0.276 56.085 56.400 -0.066 0.000 1.037 234 E CB 0.247 29.919 29.700 -0.048 0.000 1.041 234 E HN 0.087 nan 8.360 nan 0.000 0.480 235 I N 0.319 120.853 120.570 -0.060 0.000 2.385 235 I HA 0.012 4.183 4.170 0.001 0.000 0.244 235 I C 0.747 176.893 176.117 0.048 0.000 1.089 235 I CA 0.522 61.822 61.300 0.000 0.000 1.410 235 I CB -0.214 37.788 38.000 0.003 0.000 1.117 235 I HN 0.144 nan 8.210 nan 0.000 0.429 236 L N 1.493 122.757 121.223 0.069 0.000 2.416 236 L HA 0.046 4.387 4.340 0.001 0.000 0.272 236 L C 1.657 178.587 176.870 0.099 0.000 1.161 236 L CA 0.715 55.623 54.840 0.113 0.000 0.845 236 L CB 0.732 42.888 42.059 0.161 0.000 1.119 236 L HN 0.287 nan 8.230 nan 0.000 0.464 237 T N -0.498 114.119 114.554 0.104 0.000 3.040 237 T HA 0.579 4.930 4.350 0.001 0.000 0.252 237 T C 0.484 175.249 174.700 0.108 0.000 1.064 237 T CA 0.424 62.580 62.100 0.093 0.000 1.110 237 T CB 0.332 69.250 68.868 0.084 0.000 0.921 237 T HN 0.619 nan 8.240 nan 0.000 0.480 238 A N 0.386 123.287 122.820 0.134 0.000 2.609 238 A HA 0.817 5.138 4.320 0.001 0.000 0.291 238 A C -1.230 176.456 177.584 0.171 0.000 1.096 238 A CA -1.158 50.970 52.037 0.151 0.000 0.684 238 A CB 1.546 20.667 19.000 0.202 0.000 1.282 238 A HN 0.336 nan 8.150 nan 0.000 0.412 239 R N 0.515 121.112 120.500 0.161 0.000 2.538 239 R HA 0.568 4.909 4.340 0.001 0.000 0.292 239 R C -2.329 174.074 176.300 0.173 0.000 1.008 239 R CA -0.363 55.834 56.100 0.160 0.000 0.896 239 R CB 1.292 31.652 30.300 0.099 0.000 1.187 239 R HN 0.712 nan 8.270 nan 0.000 0.440 240 Y N 1.326 121.638 120.300 0.021 0.000 2.328 240 Y HA 0.347 4.898 4.550 0.002 0.000 0.336 240 Y C -0.055 175.858 175.900 0.021 0.000 0.960 240 Y CA -0.074 58.041 58.100 0.024 0.000 1.134 240 Y CB 2.468 40.944 38.460 0.026 0.000 1.166 240 Y HN 0.479 nan 8.280 nan 0.000 0.464 241 S N 2.636 118.409 115.700 0.121 0.000 2.554 241 S HA 0.698 5.169 4.470 0.001 0.000 0.278 241 S C -0.865 173.794 174.600 0.098 0.000 1.242 241 S CA -0.628 57.618 58.200 0.077 0.000 1.051 241 S CB 0.888 64.102 63.200 0.023 0.000 0.986 241 S HN 0.354 nan 8.310 nan 0.000 0.502 242 V N 2.293 122.239 119.914 0.053 0.000 2.569 242 V HA 0.557 4.677 4.120 0.001 0.000 0.301 242 V C 0.651 176.708 176.094 -0.062 0.000 1.044 242 V CA -0.903 61.402 62.300 0.008 0.000 0.874 242 V CB 1.619 33.452 31.823 0.016 0.000 1.002 242 V HN 0.948 nan 8.190 nan 0.000 0.424 243 G N 2.270 111.008 108.800 -0.104 0.000 2.606 243 G HA2 0.472 4.432 3.960 0.001 0.000 0.252 243 G HA3 0.472 4.432 3.960 0.001 0.000 0.252 243 G C 1.050 175.874 174.900 -0.127 0.000 1.206 243 G CA 0.220 45.260 45.100 -0.100 0.000 0.861 243 G HN 1.079 nan 8.290 nan 0.000 0.561 244 A N 0.605 123.365 122.820 -0.100 0.000 1.933 244 A HA -0.015 4.306 4.320 0.001 0.000 0.218 244 A C 2.538 180.047 177.584 -0.124 0.000 1.175 244 A CA 1.798 53.772 52.037 -0.106 0.000 0.628 244 A CB -0.569 18.382 19.000 -0.082 0.000 0.814 244 A HN 0.550 nan 8.150 nan 0.000 0.444 245 V N 0.639 120.485 119.914 -0.114 0.000 2.343 245 V HA -0.242 3.879 4.120 0.001 0.000 0.247 245 V C 2.143 178.153 176.094 -0.140 0.000 1.051 245 V CA 2.389 64.623 62.300 -0.111 0.000 1.036 245 V CB -0.723 31.050 31.823 -0.084 0.000 0.654 245 V HN 0.518 nan 8.190 nan 0.000 0.451 246 D N 0.161 120.439 120.400 -0.202 0.000 2.144 246 D HA -0.090 4.550 4.640 0.001 0.000 0.200 246 D C 2.204 178.346 176.300 -0.264 0.000 0.978 246 D CA 1.490 55.300 54.000 -0.317 0.000 0.833 246 D CB -0.315 40.067 40.800 -0.697 0.000 0.961 246 D HN 0.442 nan 8.370 nan 0.000 0.470 247 A N 0.687 123.375 122.820 -0.220 0.000 1.877 247 A HA -0.152 4.168 4.320 0.001 0.000 0.216 247 A C 2.544 180.040 177.584 -0.147 0.000 1.186 247 A CA 1.405 53.348 52.037 -0.156 0.000 0.620 247 A CB -0.832 18.080 19.000 -0.147 0.000 0.822 247 A HN 0.138 nan 8.150 nan 0.000 0.443 248 V N -0.224 119.592 119.914 -0.162 0.000 2.261 248 V HA -0.279 3.841 4.120 0.001 0.000 0.246 248 V C 2.592 178.604 176.094 -0.137 0.000 1.047 248 V CA 2.339 64.529 62.300 -0.184 0.000 1.015 248 V CB -0.859 30.856 31.823 -0.181 0.000 0.642 248 V HN 0.610 nan 8.190 nan 0.000 0.446 249 R N -0.323 120.113 120.500 -0.106 0.000 2.133 249 R HA -0.229 4.111 4.340 0.001 0.000 0.245 249 R C 2.575 178.854 176.300 -0.035 0.000 1.137 249 R CA 1.932 57.992 56.100 -0.066 0.000 0.947 249 R CB -0.186 30.085 30.300 -0.049 0.000 0.865 249 R HN 0.337 nan 8.270 nan 0.000 0.437 250 R N -0.705 119.781 120.500 -0.023 0.000 2.090 250 R HA -0.013 4.327 4.340 0.001 0.000 0.228 250 R C 2.253 178.554 176.300 0.003 0.000 1.110 250 R CA 1.612 57.719 56.100 0.012 0.000 0.973 250 R CB -1.051 29.273 30.300 0.041 0.000 0.869 250 R HN 0.305 nan 8.270 nan 0.000 0.440 251 T N 1.356 115.895 114.554 -0.025 0.000 2.720 251 T HA -0.115 4.236 4.350 0.001 0.000 0.268 251 T C 1.905 176.658 174.700 0.087 0.000 1.037 251 T CA 1.400 63.507 62.100 0.012 0.000 1.144 251 T CB -0.072 68.757 68.868 -0.064 0.000 0.864 251 T HN 0.305 nan 8.240 nan 0.000 0.444 252 R N 0.683 121.204 120.500 0.034 0.000 2.092 252 R HA -0.004 4.336 4.340 0.001 0.000 0.231 252 R C 2.567 178.894 176.300 0.045 0.000 1.119 252 R CA 1.170 57.301 56.100 0.051 0.000 0.970 252 R CB -0.211 30.066 30.300 -0.039 0.000 0.864 252 R HN 0.519 nan 8.270 nan 0.000 0.440 253 E N 0.983 121.201 120.200 0.030 0.000 2.077 253 E HA -0.213 4.138 4.350 0.001 0.000 0.193 253 E C 1.911 178.553 176.600 0.070 0.000 0.989 253 E CA 0.897 57.326 56.400 0.049 0.000 0.800 253 E CB 0.033 29.751 29.700 0.030 0.000 0.746 253 E HN 0.099 nan 8.360 nan 0.000 0.452 254 L N 0.407 121.666 121.223 0.060 0.000 2.046 254 L HA -0.131 4.210 4.340 0.001 0.000 0.208 254 L C 2.337 179.250 176.870 0.072 0.000 1.077 254 L CA 1.469 56.341 54.840 0.053 0.000 0.747 254 L CB -0.604 41.484 42.059 0.048 0.000 0.896 254 L HN 0.129 nan 8.230 nan 0.000 0.432 255 V N -1.167 118.815 119.914 0.113 0.000 2.488 255 V HA -0.261 3.859 4.120 0.001 0.000 0.246 255 V C 2.476 178.636 176.094 0.111 0.000 1.046 255 V CA 1.752 64.119 62.300 0.110 0.000 1.053 255 V CB -0.584 31.319 31.823 0.134 0.000 0.679 255 V HN 0.665 nan 8.190 nan 0.000 0.458 256 H N -0.382 118.686 119.070 -0.002 0.000 2.462 256 H HA -0.087 4.469 4.556 0.001 0.000 0.292 256 H C 2.191 177.503 175.328 -0.026 0.000 1.049 256 H CA 1.811 57.848 56.048 -0.018 0.000 1.334 256 H CB 0.365 30.121 29.762 -0.010 0.000 1.404 256 H HN 0.691 nan 8.280 nan 0.000 0.544 257 T N -3.199 111.384 114.554 0.049 0.000 2.969 257 T HA 0.085 4.436 4.350 0.001 0.000 0.250 257 T C 1.350 176.022 174.700 -0.048 0.000 1.021 257 T CA -0.088 62.002 62.100 -0.016 0.000 1.003 257 T CB 0.536 69.404 68.868 0.000 0.000 1.040 257 T HN 0.108 nan 8.240 nan 0.000 0.492 258 E N 0.604 120.785 120.200 -0.031 0.000 2.572 258 E HA 0.309 4.660 4.350 0.001 0.000 0.220 258 E C 1.494 178.074 176.600 -0.034 0.000 0.945 258 E CA 0.594 56.963 56.400 -0.052 0.000 1.070 258 E CB 0.917 30.586 29.700 -0.052 0.000 1.090 258 E HN 0.612 nan 8.360 nan 0.000 0.506 259 G N 2.020 110.812 108.800 -0.013 0.000 2.179 259 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 259 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 259 G C 0.369 175.288 174.900 0.031 0.000 0.977 259 G CA 0.287 45.385 45.100 -0.005 0.000 0.641 259 G HN 0.253 nan 8.290 nan 0.000 0.533 260 I N 1.022 121.620 120.570 0.046 0.000 2.312 260 I HA 0.397 4.567 4.170 0.001 0.000 0.291 260 I C 0.003 176.198 176.117 0.129 0.000 1.031 260 I CA -0.898 60.447 61.300 0.074 0.000 1.293 260 I CB 0.841 38.870 38.000 0.049 0.000 1.403 260 I HN 0.052 nan 8.210 nan 0.000 0.484 261 F N 8.095 127.993 119.950 -0.088 0.000 2.351 261 F HA 0.638 5.166 4.527 0.001 0.000 0.362 261 F C 0.221 175.931 175.800 -0.149 0.000 1.131 261 F CA -1.167 56.722 58.000 -0.186 0.000 1.187 261 F CB 0.014 38.791 39.000 -0.373 0.000 1.434 261 F HN 0.430 nan 8.300 nan 0.000 0.553 262 A N 3.551 126.295 122.820 -0.126 0.000 2.281 262 A HA 0.802 5.122 4.320 0.001 0.000 0.329 262 A C 0.441 177.934 177.584 -0.152 0.000 1.122 262 A CA -0.201 51.747 52.037 -0.148 0.000 0.850 262 A CB 0.406 19.387 19.000 -0.033 0.000 1.207 262 A HN 0.845 nan 8.150 nan 0.000 0.495 263 G N -0.875 107.850 108.800 -0.126 0.000 2.563 263 G HA2 0.424 4.385 3.960 0.001 0.000 0.283 263 G HA3 0.424 4.385 3.960 0.001 0.000 0.283 263 G C 0.698 175.377 174.900 -0.368 0.000 1.309 263 G CA -0.435 44.512 45.100 -0.255 0.000 1.022 263 G HN 0.622 nan 8.290 nan 0.000 0.501 264 I N 0.294 120.439 120.570 -0.709 0.000 2.439 264 I HA -0.154 4.017 4.170 0.001 0.000 0.251 264 I C 2.995 178.950 176.117 -0.270 0.000 1.139 264 I CA 1.520 62.551 61.300 -0.448 0.000 1.438 264 I CB -0.145 37.574 38.000 -0.468 0.000 1.085 264 I HN 0.543 nan 8.210 nan 0.000 0.427 265 S N 0.077 115.632 115.700 -0.241 0.000 2.399 265 S HA -0.158 4.312 4.470 0.001 0.000 0.231 265 S C 1.920 176.460 174.600 -0.100 0.000 1.022 265 S CA 1.642 59.765 58.200 -0.129 0.000 0.983 265 S CB -0.915 62.237 63.200 -0.080 0.000 0.803 265 S HN 0.371 nan 8.310 nan 0.000 0.480 266 T N 1.623 116.116 114.554 -0.102 0.000 2.881 266 T HA 0.069 4.419 4.350 0.001 0.000 0.270 266 T C 1.938 176.602 174.700 -0.060 0.000 1.068 266 T CA 1.190 63.249 62.100 -0.068 0.000 1.131 266 T CB -0.935 67.904 68.868 -0.049 0.000 0.871 266 T HN 0.652 nan 8.240 nan 0.000 0.479 267 G N 1.181 109.932 108.800 -0.080 0.000 2.418 267 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 267 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 267 G C 1.802 176.678 174.900 -0.040 0.000 1.158 267 G CA 0.805 45.867 45.100 -0.064 0.000 0.771 267 G HN 0.571 nan 8.290 nan 0.000 0.545 268 A N 0.249 123.035 122.820 -0.057 0.000 1.858 268 A HA 0.064 4.384 4.320 0.001 0.000 0.216 268 A C 2.606 180.182 177.584 -0.014 0.000 1.190 268 A CA 1.845 53.866 52.037 -0.027 0.000 0.617 268 A CB -0.793 18.183 19.000 -0.040 0.000 0.827 268 A HN 0.250 nan 8.150 nan 0.000 0.443 269 V N -0.275 119.608 119.914 -0.052 0.000 2.332 269 V HA -0.250 3.870 4.120 0.001 0.000 0.248 269 V C 2.523 178.565 176.094 -0.086 0.000 1.055 269 V CA 2.096 64.343 62.300 -0.088 0.000 1.038 269 V CB -0.766 30.996 31.823 -0.101 0.000 0.651 269 V HN 0.586 nan 8.190 nan 0.000 0.450 270 L N -0.528 120.668 121.223 -0.045 0.000 2.093 270 L HA -0.125 4.216 4.340 0.001 0.000 0.208 270 L C 2.371 179.223 176.870 -0.031 0.000 1.085 270 L CA 2.154 56.971 54.840 -0.038 0.000 0.755 270 L CB -0.854 41.198 42.059 -0.012 0.000 0.904 270 L HN 0.464 nan 8.230 nan 0.000 0.435 271 H N -0.459 118.559 119.070 -0.087 0.000 2.321 271 H HA -0.095 4.462 4.556 0.001 0.000 0.300 271 H C 2.127 177.378 175.328 -0.128 0.000 1.087 271 H CA 1.911 57.919 56.048 -0.067 0.000 1.319 271 H CB -0.119 29.626 29.762 -0.028 0.000 1.379 271 H HN 0.423 nan 8.280 nan 0.000 0.501 272 A N 0.650 123.373 122.820 -0.162 0.000 1.908 272 A HA -0.131 4.189 4.320 0.001 0.000 0.218 272 A C 2.595 179.814 177.584 -0.608 0.000 1.181 272 A CA 1.947 53.619 52.037 -0.607 0.000 0.627 272 A CB -1.367 17.312 19.000 -0.535 0.000 0.818 272 A HN 0.606 nan 8.150 nan 0.000 0.445 273 A N -0.524 122.093 122.820 -0.338 0.000 1.930 273 A HA 0.013 4.333 4.320 0.001 0.000 0.217 273 A C 2.148 179.597 177.584 -0.225 0.000 1.175 273 A CA 1.419 53.301 52.037 -0.258 0.000 0.627 273 A CB -0.542 18.368 19.000 -0.150 0.000 0.815 273 A HN 0.471 nan 8.150 nan 0.000 0.443 274 L N -0.788 120.315 121.223 -0.201 0.000 2.141 274 L HA -0.085 4.256 4.340 0.001 0.000 0.209 274 L C 2.776 179.545 176.870 -0.169 0.000 1.094 274 L CA 0.902 55.645 54.840 -0.161 0.000 0.763 274 L CB -0.616 41.357 42.059 -0.144 0.000 0.908 274 L HN 0.489 nan 8.230 nan 0.000 0.437 275 G N -0.505 108.160 108.800 -0.225 0.000 2.402 275 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 275 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 275 G C 1.582 176.459 174.900 -0.039 0.000 1.162 275 G CA 0.814 45.866 45.100 -0.080 0.000 0.777 275 G HN 0.172 nan 8.290 nan 0.000 0.539 276 V N 1.586 121.390 119.914 -0.184 0.000 2.343 276 V HA -0.065 4.056 4.120 0.001 0.000 0.247 276 V C 3.144 179.129 176.094 -0.182 0.000 1.051 276 V CA 2.003 64.197 62.300 -0.177 0.000 1.036 276 V CB -1.055 30.568 31.823 -0.333 0.000 0.654 276 V HN 0.431 nan 8.190 nan 0.000 0.451 277 G N -0.298 108.398 108.800 -0.174 0.000 2.446 277 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 277 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 277 G C 1.799 176.664 174.900 -0.059 0.000 1.168 277 G CA 1.116 46.149 45.100 -0.112 0.000 0.771 277 G HN 0.608 nan 8.290 nan 0.000 0.551 278 A N 0.942 123.732 122.820 -0.050 0.000 1.917 278 A HA 0.075 4.395 4.320 0.001 0.000 0.219 278 A C 2.729 180.309 177.584 -0.007 0.000 1.182 278 A CA 2.296 54.319 52.037 -0.023 0.000 0.633 278 A CB -1.196 17.790 19.000 -0.023 0.000 0.819 278 A HN 0.593 nan 8.150 nan 0.000 0.448 279 G N -0.597 108.202 108.800 -0.002 0.000 2.446 279 G HA2 -0.039 3.921 3.960 0.001 0.000 0.217 279 G HA3 -0.039 3.921 3.960 0.001 0.000 0.217 279 G C 1.765 176.676 174.900 0.018 0.000 1.168 279 G CA 1.607 46.718 45.100 0.019 0.000 0.771 279 G HN 0.881 nan 8.290 nan 0.000 0.551 280 A N 0.012 122.834 122.820 0.004 0.000 1.933 280 A HA 0.123 4.443 4.320 0.001 0.000 0.218 280 A C 2.363 179.957 177.584 0.017 0.000 1.175 280 A CA 1.564 53.614 52.037 0.022 0.000 0.628 280 A CB -0.348 18.663 19.000 0.019 0.000 0.814 280 A HN 0.377 nan 8.150 nan 0.000 0.444 281 L N -0.492 120.736 121.223 0.008 0.000 2.044 281 L HA 0.008 4.348 4.340 0.001 0.000 0.205 281 L C 2.722 179.598 176.870 0.010 0.000 1.075 281 L CA 1.929 56.775 54.840 0.010 0.000 0.747 281 L CB -0.519 41.545 42.059 0.008 0.000 0.903 281 L HN 0.321 nan 8.230 nan 0.000 0.435 282 A N -0.998 121.827 122.820 0.009 0.000 2.067 282 A HA 0.065 4.385 4.320 0.001 0.000 0.219 282 A C 2.121 179.712 177.584 0.012 0.000 1.158 282 A CA 1.286 53.328 52.037 0.010 0.000 0.661 282 A CB -0.767 18.238 19.000 0.010 0.000 0.801 282 A HN 0.467 nan 8.150 nan 0.000 0.452 283 A N -1.537 121.293 122.820 0.016 0.000 2.308 283 A HA 0.451 4.771 4.320 0.001 0.000 0.217 283 A C 1.584 179.176 177.584 0.013 0.000 1.216 283 A CA 0.887 52.934 52.037 0.017 0.000 0.864 283 A CB -0.901 18.114 19.000 0.026 0.000 0.902 283 A HN 1.738 nan 8.150 nan 0.000 0.499 284 G N 0.352 109.158 108.800 0.009 0.000 2.305 284 G HA2 -0.252 3.708 3.960 0.001 0.000 0.287 284 G HA3 -0.252 3.708 3.960 0.001 0.000 0.287 284 G C -0.215 174.685 174.900 -0.001 0.000 1.036 284 G CA 0.690 45.791 45.100 0.003 0.000 0.887 284 G HN 0.702 nan 8.290 nan 0.000 0.505 285 E N -0.910 119.295 120.200 0.009 0.000 2.235 285 E HA 0.505 4.855 4.350 0.001 0.000 0.265 285 E C 0.443 177.046 176.600 0.005 0.000 0.940 285 E CA -1.153 55.253 56.400 0.011 0.000 0.819 285 E CB 1.641 31.364 29.700 0.038 0.000 1.206 285 E HN 0.306 nan 8.360 nan 0.000 0.409 286 R N 0.892 121.382 120.500 -0.016 0.000 2.438 286 R HA 0.471 4.812 4.340 0.001 0.000 0.287 286 R C -1.227 175.122 176.300 0.082 0.000 1.077 286 R CA 0.003 56.082 56.100 -0.034 0.000 1.034 286 R CB 0.615 30.838 30.300 -0.128 0.000 0.993 286 R HN 0.565 nan 8.270 nan 0.000 0.459 287 A N 3.737 126.646 122.820 0.148 0.000 2.449 287 A HA 0.383 4.704 4.320 0.001 0.000 0.302 287 A C -1.566 176.186 177.584 0.280 0.000 1.048 287 A CA -0.801 51.376 52.037 0.234 0.000 0.708 287 A CB 1.792 20.890 19.000 0.162 0.000 1.274 287 A HN 0.805 nan 8.150 nan 0.000 0.410 288 D N 2.387 122.973 120.400 0.311 0.000 2.421 288 D HA 0.368 5.009 4.640 0.001 0.000 0.254 288 D C -1.121 175.394 176.300 0.359 0.000 1.238 288 D CA 0.176 54.386 54.000 0.351 0.000 0.919 288 D CB 1.316 42.287 40.800 0.284 0.000 1.152 288 D HN 0.444 nan 8.370 nan 0.000 0.552 289 I N 1.918 122.705 120.570 0.362 0.000 2.312 289 I HA 0.334 4.505 4.170 0.001 0.000 0.290 289 I C 0.534 176.849 176.117 0.330 0.000 1.008 289 I CA -0.538 60.932 61.300 0.283 0.000 1.226 289 I CB 1.556 39.613 38.000 0.095 0.000 1.371 289 I HN 0.232 nan 8.210 nan 0.000 0.468 290 A N 7.898 130.903 122.820 0.308 0.000 2.289 290 A HA 0.758 5.079 4.320 0.001 0.000 0.298 290 A C -0.578 177.117 177.584 0.185 0.000 1.208 290 A CA -0.388 51.839 52.037 0.315 0.000 0.845 290 A CB 0.396 19.614 19.000 0.364 0.000 1.125 290 A HN 0.686 nan 8.150 nan 0.000 0.517 291 L N 1.454 122.756 121.223 0.133 0.000 2.386 291 L HA 0.808 5.149 4.340 0.001 0.000 0.271 291 L C -0.735 176.149 176.870 0.023 0.000 0.993 291 L CA -0.792 54.036 54.840 -0.021 0.000 0.819 291 L CB 1.596 43.638 42.059 -0.029 0.000 1.294 291 L HN 0.253 nan 8.230 nan 0.000 0.414 292 V N 3.530 123.407 119.914 -0.062 0.000 2.461 292 V HA 0.344 4.464 4.120 0.001 0.000 0.275 292 V C 0.146 176.245 176.094 0.008 0.000 1.047 292 V CA -0.427 61.887 62.300 0.024 0.000 0.955 292 V CB 1.382 33.217 31.823 0.019 0.000 0.988 292 V HN 0.624 nan 8.190 nan 0.000 0.471 293 V N 5.478 125.416 119.914 0.041 0.000 2.288 293 V HA 0.329 4.450 4.120 0.001 0.000 0.266 293 V C 1.060 177.176 176.094 0.037 0.000 1.048 293 V CA 0.323 62.639 62.300 0.026 0.000 0.842 293 V CB 0.733 32.578 31.823 0.036 0.000 1.064 293 V HN 1.028 nan 8.190 nan 0.000 0.472 294 A N 4.026 126.862 122.820 0.026 0.000 2.016 294 A HA 0.146 4.466 4.320 0.001 0.000 0.217 294 A C 0.789 178.405 177.584 0.054 0.000 1.162 294 A CA 1.323 53.386 52.037 0.043 0.000 0.662 294 A CB -0.083 18.936 19.000 0.032 0.000 0.812 294 A HN 0.848 nan 8.150 nan 0.000 0.450 295 D N -3.202 117.230 120.400 0.053 0.000 2.692 295 D HA 0.583 5.224 4.640 0.001 0.000 0.303 295 D C -0.498 175.826 176.300 0.039 0.000 1.278 295 D CA 0.056 54.102 54.000 0.077 0.000 0.852 295 D CB 0.819 41.699 40.800 0.133 0.000 1.375 295 D HN 0.210 nan 8.370 nan 0.000 0.453 296 A N -1.013 121.826 122.820 0.031 0.000 2.248 296 A HA 0.677 4.998 4.320 0.001 0.000 0.316 296 A C 1.266 178.647 177.584 -0.339 0.000 1.101 296 A CA -0.199 51.736 52.037 -0.170 0.000 0.875 296 A CB 0.597 19.576 19.000 -0.035 0.000 1.207 296 A HN 0.748 nan 8.150 nan 0.000 0.504 297 G N -1.511 106.552 108.800 -1.228 0.000 2.650 297 G HA2 -0.034 3.927 3.960 0.001 0.000 0.214 297 G HA3 -0.034 3.927 3.960 0.001 0.000 0.214 297 G C 0.930 175.353 174.900 -0.795 0.000 1.136 297 G CA 0.472 44.768 45.100 -1.341 0.000 0.789 297 G HN 0.778 nan 8.290 nan 0.000 0.536 298 W N 1.790 122.816 121.300 -0.456 0.000 2.317 298 W HA -0.138 4.522 4.660 -0.000 0.000 0.318 298 W C 2.763 179.246 176.519 -0.059 0.000 1.227 298 W CA 1.583 58.904 57.345 -0.041 0.000 1.269 298 W CB -0.076 29.383 29.460 -0.002 0.000 1.155 298 W HN 0.281 nan 8.180 nan 0.000 0.484 299 K N -0.620 119.787 120.400 0.011 0.000 2.442 299 K HA -0.141 4.179 4.320 0.001 0.000 0.198 299 K C 1.044 177.442 176.600 -0.336 0.000 1.042 299 K CA 1.349 57.498 56.287 -0.230 0.000 0.958 299 K CB -0.768 31.489 32.500 -0.405 0.000 0.766 299 K HN 0.238 nan 8.250 nan 0.000 0.474 300 Y N 0.889 121.278 120.300 0.149 0.000 2.457 300 Y HA 0.222 4.772 4.550 0.001 0.000 0.263 300 Y C 1.698 177.789 175.900 0.317 0.000 1.164 300 Y CA -0.418 57.813 58.100 0.218 0.000 1.274 300 Y CB -0.011 38.603 38.460 0.257 0.000 1.097 300 Y HN -0.100 nan 8.280 nan 0.000 0.523 301 L N -0.057 121.382 121.223 0.360 0.000 2.013 301 L HA -0.247 4.093 4.340 0.001 0.000 0.212 301 L C 1.798 178.816 176.870 0.247 0.000 1.073 301 L CA 1.682 56.715 54.840 0.323 0.000 0.753 301 L CB -0.652 41.550 42.059 0.239 0.000 0.890 301 L HN 0.233 nan 8.230 nan 0.000 0.432 302 S N -0.233 115.575 115.700 0.180 0.000 3.797 302 S HA 0.113 4.584 4.470 0.001 0.000 0.187 302 S C 0.188 174.865 174.600 0.127 0.000 1.165 302 S CA 0.068 58.345 58.200 0.129 0.000 1.013 302 S CB -1.231 62.026 63.200 0.095 0.000 1.456 302 S HN 0.536 nan 8.310 nan 0.000 0.442 303 T N -3.599 111.042 114.554 0.145 0.000 2.654 303 T HA 0.573 4.924 4.350 0.001 0.000 0.303 303 T C 0.766 175.524 174.700 0.097 0.000 1.656 303 T CA -0.401 61.766 62.100 0.111 0.000 0.971 303 T CB 0.665 69.606 68.868 0.123 0.000 1.811 303 T HN 0.191 nan 8.240 nan 0.000 0.483 304 G N -0.522 108.304 108.800 0.042 0.000 2.880 304 G HA2 0.353 4.313 3.960 0.001 0.000 0.209 304 G HA3 0.353 4.313 3.960 0.001 0.000 0.209 304 G C 1.560 176.435 174.900 -0.042 0.000 1.157 304 G CA 0.781 45.889 45.100 0.013 0.000 0.779 304 G HN 1.205 nan 8.290 nan 0.000 0.539 305 A N 0.402 123.146 122.820 -0.128 0.000 1.958 305 A HA -0.110 4.210 4.320 0.001 0.000 0.221 305 A C 2.014 179.284 177.584 -0.523 0.000 1.178 305 A CA 1.753 53.531 52.037 -0.432 0.000 0.642 305 A CB -0.464 18.082 19.000 -0.757 0.000 0.816 305 A HN 0.487 nan 8.150 nan 0.000 0.453 306 Y N -1.863 118.457 120.300 0.032 0.000 2.558 306 Y HA 0.547 5.097 4.550 0.001 0.000 0.273 306 Y C 1.264 177.149 175.900 -0.025 0.000 1.100 306 Y CA -0.029 58.078 58.100 0.012 0.000 1.276 306 Y CB 0.055 38.546 38.460 0.052 0.000 1.196 306 Y HN 0.275 nan 8.280 nan 0.000 0.527 307 A N 0.493 123.385 122.820 0.119 0.000 2.288 307 A HA 0.705 5.026 4.320 0.001 0.000 0.320 307 A C 0.783 178.375 177.584 0.015 0.000 1.217 307 A CA 0.177 52.246 52.037 0.053 0.000 0.840 307 A CB 0.008 19.045 19.000 0.060 0.000 1.179 307 A HN 0.607 nan 8.150 nan 0.000 0.504 308 G N 1.032 109.829 108.800 -0.006 0.000 2.513 308 G HA2 0.112 4.073 3.960 0.001 0.000 0.227 308 G HA3 0.112 4.073 3.960 0.001 0.000 0.227 308 G C 0.425 175.310 174.900 -0.026 0.000 1.176 308 G CA 0.315 45.408 45.100 -0.012 0.000 0.967 308 G HN 2.281 nan 8.290 nan 0.000 0.587 309 S N 0.275 115.961 115.700 -0.024 0.000 2.562 309 S HA 0.621 5.092 4.470 0.001 0.000 0.275 309 S C 1.684 176.259 174.600 -0.041 0.000 1.281 309 S CA 0.113 58.296 58.200 -0.030 0.000 1.045 309 S CB 1.419 64.605 63.200 -0.022 0.000 0.962 309 S HN 1.018 nan 8.310 nan 0.000 0.503 310 L N 1.364 122.558 121.223 -0.048 0.000 2.187 310 L HA -0.096 4.244 4.340 0.001 0.000 0.213 310 L C 1.821 178.660 176.870 -0.052 0.000 1.100 310 L CA 1.161 55.965 54.840 -0.059 0.000 0.765 310 L CB -0.576 41.447 42.059 -0.059 0.000 0.904 310 L HN 0.652 nan 8.230 nan 0.000 0.437 311 D N -0.115 120.261 120.400 -0.039 0.000 2.103 311 D HA -0.153 4.488 4.640 0.001 0.000 0.199 311 D C 1.843 178.126 176.300 -0.029 0.000 0.978 311 D CA 1.023 55.004 54.000 -0.032 0.000 0.829 311 D CB -0.123 40.663 40.800 -0.024 0.000 0.981 311 D HN 0.231 nan 8.370 nan 0.000 0.464 312 D N 0.592 120.977 120.400 -0.025 0.000 2.104 312 D HA -0.133 4.507 4.640 0.001 0.000 0.194 312 D C 2.009 178.295 176.300 -0.023 0.000 0.994 312 D CA 1.388 55.378 54.000 -0.018 0.000 0.830 312 D CB -0.385 40.409 40.800 -0.011 0.000 0.959 312 D HN 0.139 nan 8.370 nan 0.000 0.452 313 A N 1.154 123.951 122.820 -0.038 0.000 1.865 313 A HA -0.264 4.056 4.320 0.001 0.000 0.217 313 A C 2.137 179.686 177.584 -0.058 0.000 1.191 313 A CA 2.089 54.091 52.037 -0.058 0.000 0.623 313 A CB -0.788 18.153 19.000 -0.098 0.000 0.826 313 A HN 0.331 nan 8.150 nan 0.000 0.444 314 E N -0.789 119.376 120.200 -0.058 0.000 2.130 314 E HA -0.203 4.147 4.350 0.001 0.000 0.196 314 E C 1.861 178.440 176.600 -0.036 0.000 0.998 314 E CA 1.787 58.156 56.400 -0.053 0.000 0.806 314 E CB -0.204 29.466 29.700 -0.050 0.000 0.738 314 E HN 0.585 nan 8.360 nan 0.000 0.459 315 T N 0.988 115.526 114.554 -0.026 0.000 2.867 315 T HA 0.052 4.403 4.350 0.001 0.000 0.268 315 T C 0.923 175.619 174.700 -0.007 0.000 1.057 315 T CA 0.641 62.732 62.100 -0.014 0.000 1.136 315 T CB -0.140 68.722 68.868 -0.010 0.000 0.874 315 T HN 0.339 nan 8.240 nan 0.000 0.466 316 A N 0.000 122.816 122.820 -0.006 0.000 2.254 316 A HA 0.000 4.321 4.320 0.001 0.000 0.244 316 A CA 0.000 52.043 52.037 0.009 0.000 0.836 316 A CB 0.000 19.009 19.000 0.016 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486