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 1muj_1_B DATA FIRST_RESID 3 DATA SEQUENCE SERHFVYQFM GEcYFTNGTQ RIRYVTRYIY NREEYVRYDS DVGEHRAVTE DATA SEQUENCE LGRPDAEYWN SQPEILERTR AELDTVcRHN YGPETHTSLR RLEQPNVVIS DATA SEQUENCE LSXXXXXXXH NTLVcSVTDF YPAKIKVRWF RNGQEETVGV SSTQLIRNGD DATA SEQUENCE WTFQVLVMLE MTPRRGEVYT cHVEHPSLKS PITVEWSSAE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.672 174.600 0.120 0.000 1.055 3 S CA 0.000 58.276 58.200 0.127 0.000 1.107 3 S CB 0.000 63.289 63.200 0.149 0.000 0.593 4 E N 2.418 122.692 120.200 0.122 0.000 2.465 4 E HA 0.227 4.577 4.350 0.000 0.000 0.209 4 E C 0.150 176.809 176.600 0.099 0.000 0.951 4 E CA -0.016 56.439 56.400 0.093 0.000 0.997 4 E CB 0.498 30.239 29.700 0.067 0.000 1.025 4 E HN 0.555 nan 8.360 nan 0.000 0.500 5 R N 0.148 120.726 120.500 0.130 0.000 2.486 5 R HA 0.254 4.594 4.340 0.000 0.000 0.286 5 R C -0.531 175.815 176.300 0.076 0.000 0.999 5 R CA -0.648 55.489 56.100 0.062 0.000 0.993 5 R CB 0.911 31.209 30.300 -0.004 0.000 1.084 5 R HN 0.017 nan 8.270 nan 0.000 0.487 6 H N 1.771 120.762 119.070 -0.130 0.000 2.819 6 H HA 0.211 4.767 4.556 -0.000 0.000 0.303 6 H C -1.174 174.006 175.328 -0.247 0.000 1.058 6 H CA 0.280 56.274 56.048 -0.090 0.000 1.471 6 H CB 0.111 29.825 29.762 -0.079 0.000 1.480 6 H HN 0.292 nan 8.280 nan 0.000 0.517 7 F N 3.485 123.265 119.950 -0.284 0.000 2.563 7 F HA 0.441 4.968 4.527 0.000 0.000 0.316 7 F C -0.732 174.920 175.800 -0.248 0.000 1.076 7 F CA -0.911 56.975 58.000 -0.190 0.000 0.921 7 F CB 1.846 40.871 39.000 0.042 0.000 1.209 7 F HN 0.240 nan 8.300 nan 0.000 0.462 8 V N 3.389 123.346 119.914 0.070 0.000 2.409 8 V HA 0.291 4.411 4.120 0.000 0.000 0.291 8 V C -1.310 174.918 176.094 0.223 0.000 1.020 8 V CA -0.907 61.442 62.300 0.081 0.000 0.848 8 V CB 1.335 33.176 31.823 0.029 0.000 0.990 8 V HN 0.590 nan 8.190 nan 0.000 0.430 9 Y N 4.338 124.748 120.300 0.184 0.000 2.409 9 Y HA 0.662 5.212 4.550 0.000 0.000 0.339 9 Y C -0.119 175.906 175.900 0.209 0.000 1.033 9 Y CA -0.378 57.884 58.100 0.270 0.000 1.094 9 Y CB 1.713 40.345 38.460 0.287 0.000 1.210 9 Y HN 0.666 nan 8.280 nan 0.000 0.456 10 Q N 6.199 126.070 119.800 0.119 0.000 2.345 10 Q HA 0.460 4.800 4.340 0.000 0.000 0.275 10 Q C -2.334 173.746 176.000 0.133 0.000 1.063 10 Q CA -0.774 55.133 55.803 0.173 0.000 0.819 10 Q CB 2.228 31.003 28.738 0.063 0.000 1.356 10 Q HN 0.708 nan 8.270 nan 0.000 0.418 11 F N 4.769 124.750 119.950 0.052 0.000 2.599 11 F HA 0.776 5.303 4.527 0.000 0.000 0.311 11 F C -1.662 174.071 175.800 -0.112 0.000 1.076 11 F CA -0.685 57.250 58.000 -0.108 0.000 0.937 11 F CB 1.999 40.934 39.000 -0.109 0.000 1.282 11 F HN 0.691 nan 8.300 nan 0.000 0.460 12 M N 3.398 122.006 119.600 -1.653 0.000 2.562 12 M HA 0.595 5.075 4.480 0.000 0.000 0.281 12 M C -1.607 174.023 176.300 -1.117 0.000 1.195 12 M CA -0.846 53.799 55.300 -1.091 0.000 0.888 12 M CB 1.764 34.081 32.600 -0.471 0.000 1.731 12 M HN 0.862 nan 8.290 nan 0.000 0.493 13 G N 1.800 110.268 108.800 -0.554 0.000 2.588 13 G HA2 0.592 4.552 3.960 0.000 0.000 0.312 13 G HA3 0.592 4.552 3.960 0.000 0.000 0.312 13 G C -1.225 173.605 174.900 -0.117 0.000 1.257 13 G CA -0.378 44.582 45.100 -0.234 0.000 0.994 13 G HN 0.757 nan 8.290 nan 0.000 0.498 14 E N 1.192 121.269 120.200 -0.205 0.000 2.174 14 E HA 0.349 4.699 4.350 0.000 0.000 0.282 14 E C -0.725 175.708 176.600 -0.277 0.000 0.992 14 E CA -0.514 55.704 56.400 -0.304 0.000 0.803 14 E CB 1.925 31.372 29.700 -0.422 0.000 1.090 14 E HN 0.308 nan 8.360 nan 0.000 0.396 15 c N 3.827 122.189 118.600 -0.397 0.000 2.291 15 c HA 0.302 4.872 4.570 0.000 0.000 0.322 15 c C -0.775 172.750 174.090 -0.942 0.000 1.205 15 c CA -0.894 55.138 56.329 -0.495 0.000 1.495 15 c CB -1.076 41.201 42.510 -0.388 0.000 2.127 15 c HN 0.660 nan 8.230 nan 0.000 0.452 16 Y N 2.825 122.824 120.300 -0.503 0.000 2.367 16 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 16 Y C 0.139 175.773 175.900 -0.443 0.000 0.979 16 Y CA -0.303 57.572 58.100 -0.376 0.000 1.161 16 Y CB 0.246 38.608 38.460 -0.163 0.000 1.155 16 Y HN 0.530 nan 8.280 nan 0.000 0.503 17 F N 1.064 121.135 119.950 0.202 0.000 2.450 17 F HA 0.707 5.234 4.527 -0.000 0.000 0.332 17 F C 0.048 175.914 175.800 0.111 0.000 1.093 17 F CA -0.968 57.104 58.000 0.120 0.000 1.003 17 F CB 1.995 41.089 39.000 0.156 0.000 1.151 17 F HN 0.208 nan 8.300 nan 0.000 0.474 18 T N 1.956 116.646 114.554 0.227 0.000 3.071 18 T HA 0.263 4.613 4.350 0.000 0.000 0.311 18 T C -0.661 174.092 174.700 0.088 0.000 1.042 18 T CA -1.016 61.170 62.100 0.142 0.000 1.028 18 T CB 1.230 70.155 68.868 0.095 0.000 1.068 18 T HN 0.674 nan 8.240 nan 0.000 0.451 19 N N 1.927 120.673 118.700 0.077 0.000 2.746 19 N HA -0.182 4.558 4.740 0.000 0.000 0.250 19 N C 0.719 176.236 175.510 0.012 0.000 1.055 19 N CA 2.261 55.337 53.050 0.044 0.000 0.699 19 N CB -1.318 37.185 38.487 0.027 0.000 0.919 19 N HN 1.657 nan 8.380 nan 0.000 0.548 20 G N -0.150 108.663 108.800 0.021 0.000 2.527 20 G HA2 -0.372 3.588 3.960 0.000 0.000 0.268 20 G HA3 -0.372 3.588 3.960 0.000 0.000 0.268 20 G C 0.888 175.552 174.900 -0.393 0.000 1.175 20 G CA 1.483 46.499 45.100 -0.140 0.000 0.962 20 G HN 1.311 nan 8.290 nan 0.000 0.560 21 T N -1.361 112.900 114.554 -0.489 0.000 3.081 21 T HA 0.234 4.584 4.350 0.000 0.000 0.250 21 T C 1.948 176.588 174.700 -0.100 0.000 1.100 21 T CA 1.329 63.217 62.100 -0.353 0.000 1.038 21 T CB 0.355 68.999 68.868 -0.374 0.000 0.962 21 T HN 0.539 nan 8.240 nan 0.000 0.516 22 Q N 1.164 120.920 119.800 -0.075 0.000 2.197 22 Q HA -0.093 4.247 4.340 0.000 0.000 0.211 22 Q C 1.079 177.083 176.000 0.006 0.000 0.993 22 Q CA 1.385 57.175 55.803 -0.022 0.000 0.883 22 Q CB -0.067 28.665 28.738 -0.010 0.000 0.916 22 Q HN 0.595 nan 8.270 nan 0.000 0.418 23 R N -0.565 119.950 120.500 0.025 0.000 2.574 23 R HA 0.560 4.900 4.340 0.000 0.000 0.288 23 R C -1.414 174.935 176.300 0.083 0.000 1.004 23 R CA -0.292 55.835 56.100 0.046 0.000 0.895 23 R CB 1.096 31.420 30.300 0.040 0.000 1.191 23 R HN -0.028 nan 8.270 nan 0.000 0.444 24 I N 4.208 124.823 120.570 0.075 0.000 2.529 24 I HA 0.346 4.516 4.170 0.000 0.000 0.284 24 I C -0.572 175.586 176.117 0.069 0.000 1.088 24 I CA -0.663 60.682 61.300 0.076 0.000 1.062 24 I CB 2.063 40.134 38.000 0.119 0.000 1.218 24 I HN 0.477 nan 8.210 nan 0.000 0.442 25 R N 5.119 125.663 120.500 0.072 0.000 2.474 25 R HA 0.492 4.832 4.340 0.000 0.000 0.295 25 R C -1.844 174.588 176.300 0.219 0.000 0.980 25 R CA -0.487 55.679 56.100 0.109 0.000 0.934 25 R CB 1.564 31.891 30.300 0.045 0.000 1.101 25 R HN 0.524 nan 8.270 nan 0.000 0.469 26 Y N 4.208 124.539 120.300 0.051 0.000 2.326 26 Y HA 0.433 4.983 4.550 -0.000 0.000 0.329 26 Y C -1.687 174.253 175.900 0.068 0.000 0.973 26 Y CA -0.714 57.427 58.100 0.070 0.000 1.162 26 Y CB 1.390 39.922 38.460 0.120 0.000 1.147 26 Y HN 0.282 nan 8.280 nan 0.000 0.456 27 V N 5.081 124.808 119.914 -0.312 0.000 2.680 27 V HA 0.594 4.714 4.120 0.000 0.000 0.309 27 V C -0.347 175.441 176.094 -0.511 0.000 1.052 27 V CA -0.729 61.355 62.300 -0.358 0.000 0.908 27 V CB 2.072 33.841 31.823 -0.090 0.000 1.001 27 V HN 0.801 nan 8.190 nan 0.000 0.431 28 T N 4.710 119.043 114.554 -0.369 0.000 2.824 28 T HA 0.607 4.957 4.350 0.000 0.000 0.282 28 T C -0.501 174.105 174.700 -0.157 0.000 0.993 28 T CA -0.565 61.360 62.100 -0.293 0.000 0.967 28 T CB 0.881 69.714 68.868 -0.058 0.000 0.960 28 T HN 0.627 nan 8.240 nan 0.000 0.441 29 R N 2.316 122.616 120.500 -0.333 0.000 2.561 29 R HA 0.474 4.814 4.340 0.000 0.000 0.297 29 R C -1.559 174.612 176.300 -0.214 0.000 0.969 29 R CA -0.834 55.170 56.100 -0.159 0.000 0.879 29 R CB 1.798 31.998 30.300 -0.167 0.000 1.178 29 R HN 0.511 nan 8.270 nan 0.000 0.445 30 Y N 2.685 122.957 120.300 -0.046 0.000 2.328 30 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 30 Y C -0.166 175.682 175.900 -0.086 0.000 0.966 30 Y CA -0.895 57.196 58.100 -0.015 0.000 1.136 30 Y CB 1.190 39.558 38.460 -0.152 0.000 1.170 30 Y HN 0.348 nan 8.280 nan 0.000 0.470 31 I N 4.082 124.663 120.570 0.018 0.000 2.509 31 I HA 0.334 4.504 4.170 0.000 0.000 0.293 31 I C -1.204 174.897 176.117 -0.027 0.000 1.020 31 I CA -1.220 60.123 61.300 0.072 0.000 1.088 31 I CB 1.583 39.586 38.000 0.005 0.000 1.267 31 I HN 0.440 nan 8.210 nan 0.000 0.430 32 Y N 5.446 125.742 120.300 -0.007 0.000 2.386 32 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 32 Y C 0.423 176.351 175.900 0.047 0.000 1.002 32 Y CA -1.526 56.534 58.100 -0.068 0.000 1.068 32 Y CB 1.218 39.565 38.460 -0.188 0.000 1.203 32 Y HN 0.713 nan 8.280 nan 0.000 0.443 33 N N 4.392 122.784 118.700 -0.514 0.000 2.714 33 N HA -0.272 4.468 4.740 0.000 0.000 0.252 33 N C -0.098 175.328 175.510 -0.141 0.000 1.014 33 N CA 1.623 54.454 53.050 -0.364 0.000 0.735 33 N CB -0.542 37.614 38.487 -0.551 0.000 0.924 33 N HN 0.900 nan 8.380 nan 0.000 0.540 34 R N -2.649 117.811 120.500 -0.066 0.000 3.989 34 R HA -0.248 4.092 4.340 0.000 0.000 0.377 34 R C -0.690 175.615 176.300 0.009 0.000 1.158 34 R CA 1.490 57.578 56.100 -0.019 0.000 1.035 34 R CB -1.692 28.596 30.300 -0.021 0.000 1.557 34 R HN 0.694 nan 8.270 nan 0.000 0.551 35 E N 0.929 121.148 120.200 0.032 0.000 2.224 35 E HA 0.200 4.550 4.350 0.000 0.000 0.265 35 E C -0.932 175.769 176.600 0.170 0.000 0.878 35 E CA -0.488 55.964 56.400 0.087 0.000 0.759 35 E CB 1.488 31.244 29.700 0.093 0.000 1.164 35 E HN 0.158 nan 8.360 nan 0.000 0.414 36 E N 3.585 123.868 120.200 0.140 0.000 2.257 36 E HA -0.001 4.349 4.350 0.000 0.000 0.278 36 E C -0.300 176.441 176.600 0.234 0.000 1.049 36 E CA 0.069 56.564 56.400 0.158 0.000 0.876 36 E CB 0.434 30.177 29.700 0.071 0.000 1.035 36 E HN 0.649 nan 8.360 nan 0.000 0.419 37 Y N 3.288 123.664 120.300 0.127 0.000 2.559 37 Y HA 0.362 4.912 4.550 -0.000 0.000 0.279 37 Y C 0.071 176.047 175.900 0.127 0.000 1.117 37 Y CA -0.245 57.926 58.100 0.118 0.000 1.263 37 Y CB 0.311 38.843 38.460 0.121 0.000 1.230 37 Y HN 0.221 nan 8.280 nan 0.000 0.528 38 V N 2.134 121.827 119.914 -0.369 0.000 3.040 38 V HA 0.749 4.869 4.120 0.000 0.000 0.312 38 V C -1.257 174.852 176.094 0.026 0.000 1.115 38 V CA -0.949 61.253 62.300 -0.163 0.000 0.998 38 V CB 2.221 33.900 31.823 -0.239 0.000 1.042 38 V HN 0.524 nan 8.190 nan 0.000 0.433 39 R N 3.775 124.346 120.500 0.117 0.000 2.664 39 R HA 0.324 4.664 4.340 0.000 0.000 0.266 39 R C -2.698 173.638 176.300 0.059 0.000 1.046 39 R CA -0.557 55.622 56.100 0.131 0.000 0.885 39 R CB 1.742 32.064 30.300 0.036 0.000 1.254 39 R HN 0.829 nan 8.270 nan 0.000 0.465 40 Y N 2.663 122.868 120.300 -0.158 0.000 2.328 40 Y HA 0.397 4.947 4.550 0.000 0.000 0.333 40 Y C -1.334 174.438 175.900 -0.215 0.000 0.958 40 Y CA -0.708 57.215 58.100 -0.294 0.000 1.167 40 Y CB 1.434 39.545 38.460 -0.581 0.000 1.151 40 Y HN 0.608 nan 8.280 nan 0.000 0.470 41 D N 3.432 123.322 120.400 -0.850 0.000 2.308 41 D HA 0.129 4.769 4.640 0.000 0.000 0.242 41 D C 0.799 176.543 176.300 -0.926 0.000 1.059 41 D CA 0.129 53.716 54.000 -0.688 0.000 0.830 41 D CB 2.109 42.706 40.800 -0.339 0.000 1.161 41 D HN 0.725 nan 8.370 nan 0.000 0.494 42 S N 2.930 118.286 115.700 -0.574 0.000 2.400 42 S HA -0.198 4.272 4.470 0.000 0.000 0.232 42 S C 1.106 175.624 174.600 -0.137 0.000 1.025 42 S CA 0.972 59.037 58.200 -0.225 0.000 0.993 42 S CB 0.002 63.275 63.200 0.121 0.000 0.808 42 S HN 0.447 nan 8.310 nan 0.000 0.478 43 D N 1.291 121.604 120.400 -0.145 0.000 2.178 43 D HA 0.012 4.652 4.640 0.000 0.000 0.202 43 D C 1.909 178.156 176.300 -0.088 0.000 0.974 43 D CA 0.826 54.773 54.000 -0.089 0.000 0.841 43 D CB -0.344 40.403 40.800 -0.089 0.000 0.953 43 D HN 0.377 nan 8.370 nan 0.000 0.478 44 V N -0.595 119.232 119.914 -0.145 0.000 2.951 44 V HA 0.108 4.228 4.120 0.000 0.000 0.255 44 V C 2.015 178.082 176.094 -0.044 0.000 1.088 44 V CA 1.150 63.393 62.300 -0.095 0.000 1.109 44 V CB -0.137 31.617 31.823 -0.115 0.000 0.724 44 V HN 0.402 nan 8.190 nan 0.000 0.471 45 G N 1.096 109.857 108.800 -0.065 0.000 2.267 45 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 45 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 45 G C 0.171 175.258 174.900 0.312 0.000 0.998 45 G CA 0.673 45.841 45.100 0.114 0.000 0.620 45 G HN 0.700 nan 8.290 nan 0.000 0.529 46 E N -1.312 119.032 120.200 0.241 0.000 2.454 46 E HA 0.606 4.956 4.350 0.000 0.000 0.279 46 E C -1.033 175.819 176.600 0.419 0.000 1.029 46 E CA -1.215 55.453 56.400 0.446 0.000 0.831 46 E CB 0.561 30.436 29.700 0.293 0.000 1.405 46 E HN 0.210 nan 8.360 nan 0.000 0.463 47 H N 0.483 119.765 119.070 0.353 0.000 2.886 47 H HA 0.336 4.892 4.556 0.000 0.000 0.329 47 H C -0.407 175.020 175.328 0.165 0.000 1.044 47 H CA 0.042 56.271 56.048 0.302 0.000 1.456 47 H CB 0.507 30.476 29.762 0.345 0.000 1.464 47 H HN 0.107 nan 8.280 nan 0.000 0.573 48 R N 1.418 122.034 120.500 0.194 0.000 2.686 48 R HA 0.539 4.879 4.340 0.000 0.000 0.286 48 R C -0.690 175.662 176.300 0.086 0.000 0.969 48 R CA -1.143 55.022 56.100 0.107 0.000 0.898 48 R CB 1.976 32.305 30.300 0.048 0.000 1.183 48 R HN 0.718 nan 8.270 nan 0.000 0.456 49 A N 3.011 125.868 122.820 0.062 0.000 2.544 49 A HA 0.198 4.518 4.320 0.000 0.000 0.301 49 A C 1.298 178.915 177.584 0.054 0.000 1.368 49 A CA -0.351 51.718 52.037 0.053 0.000 1.045 49 A CB -0.076 18.950 19.000 0.042 0.000 1.129 49 A HN 0.533 nan 8.150 nan 0.000 0.540 50 V N 2.307 122.255 119.914 0.057 0.000 2.332 50 V HA -0.108 4.012 4.120 0.000 0.000 0.248 50 V C 1.652 177.789 176.094 0.072 0.000 1.055 50 V CA 2.437 64.770 62.300 0.055 0.000 1.038 50 V CB -0.697 31.159 31.823 0.055 0.000 0.651 50 V HN 0.838 nan 8.190 nan 0.000 0.450 51 T N -1.743 112.877 114.554 0.109 0.000 2.883 51 T HA 0.272 4.622 4.350 0.000 0.000 0.284 51 T C 1.083 175.842 174.700 0.098 0.000 1.041 51 T CA -0.122 62.044 62.100 0.111 0.000 1.007 51 T CB 1.694 70.653 68.868 0.152 0.000 1.220 51 T HN 0.434 nan 8.240 nan 0.000 0.552 52 E N 1.438 121.683 120.200 0.075 0.000 2.047 52 E HA -0.101 4.249 4.350 0.000 0.000 0.191 52 E C 2.128 178.761 176.600 0.054 0.000 0.987 52 E CA 1.183 57.613 56.400 0.051 0.000 0.799 52 E CB -0.935 28.785 29.700 0.033 0.000 0.752 52 E HN 0.634 nan 8.360 nan 0.000 0.449 53 L N 0.892 122.155 121.223 0.066 0.000 2.450 53 L HA -0.090 4.250 4.340 0.000 0.000 0.225 53 L C 2.076 179.011 176.870 0.108 0.000 1.145 53 L CA 1.256 56.117 54.840 0.036 0.000 0.801 53 L CB -0.400 41.652 42.059 -0.012 0.000 0.924 53 L HN 0.339 nan 8.230 nan 0.000 0.447 54 G N -1.447 107.466 108.800 0.188 0.000 2.744 54 G HA2 -0.083 3.877 3.960 0.000 0.000 0.211 54 G HA3 -0.083 3.877 3.960 0.000 0.000 0.211 54 G C 1.524 176.442 174.900 0.030 0.000 1.146 54 G CA -0.203 45.026 45.100 0.215 0.000 0.787 54 G HN 0.248 nan 8.290 nan 0.000 0.534 55 R N 0.940 121.448 120.500 0.014 0.000 2.112 55 R HA -0.142 4.198 4.340 0.000 0.000 0.242 55 R C -0.097 176.157 176.300 -0.076 0.000 1.137 55 R CA 2.015 58.102 56.100 -0.022 0.000 0.944 55 R CB -1.346 28.945 30.300 -0.015 0.000 0.857 55 R HN 0.285 nan 8.270 nan 0.000 0.435 56 P HA -0.185 nan 4.420 nan 0.000 0.216 56 P C 0.437 177.596 177.300 -0.235 0.000 1.157 56 P CA 1.550 64.558 63.100 -0.154 0.000 0.880 56 P CB -0.094 31.509 31.700 -0.161 0.000 0.791 57 D N -0.964 119.227 120.400 -0.349 0.000 2.149 57 D HA -0.067 4.573 4.640 0.000 0.000 0.201 57 D C 1.983 177.824 176.300 -0.765 0.000 0.972 57 D CA 1.301 54.808 54.000 -0.822 0.000 0.835 57 D CB -0.677 39.440 40.800 -1.139 0.000 0.966 57 D HN 0.089 nan 8.370 nan 0.000 0.476 58 A N 1.591 124.228 122.820 -0.306 0.000 1.865 58 A HA -0.239 4.081 4.320 0.000 0.000 0.217 58 A C 2.142 179.706 177.584 -0.033 0.000 1.191 58 A CA 1.575 53.593 52.037 -0.033 0.000 0.623 58 A CB -0.636 18.392 19.000 0.047 0.000 0.826 58 A HN 0.153 nan 8.150 nan 0.000 0.444 59 E N -1.806 118.362 120.200 -0.054 0.000 2.051 59 E HA -0.197 4.153 4.350 0.000 0.000 0.192 59 E C 1.952 178.545 176.600 -0.012 0.000 0.991 59 E CA 1.298 57.688 56.400 -0.016 0.000 0.799 59 E CB -0.321 29.370 29.700 -0.013 0.000 0.748 59 E HN 0.695 nan 8.360 nan 0.000 0.449 60 Y N 0.367 120.514 120.300 -0.255 0.000 2.114 60 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 60 Y C 1.759 177.553 175.900 -0.177 0.000 1.165 60 Y CA 1.448 59.384 58.100 -0.273 0.000 1.148 60 Y CB -0.388 37.808 38.460 -0.439 0.000 0.972 60 Y HN 0.199 nan 8.280 nan 0.000 0.504 61 W N -0.056 121.074 121.300 -0.284 0.000 2.518 61 W HA -0.053 4.607 4.660 -0.000 0.000 0.273 61 W C 1.858 178.121 176.519 -0.427 0.000 1.247 61 W CA 0.784 57.827 57.345 -0.502 0.000 1.288 61 W CB -1.224 27.838 29.460 -0.664 0.000 1.107 61 W HN 0.139 nan 8.180 nan 0.000 0.586 62 N N 0.119 118.771 118.700 -0.080 0.000 2.512 62 N HA -0.074 4.666 4.740 0.000 0.000 0.183 62 N C 0.840 176.339 175.510 -0.017 0.000 1.073 62 N CA 0.731 53.767 53.050 -0.024 0.000 0.911 62 N CB -0.223 38.296 38.487 0.053 0.000 0.964 62 N HN -0.142 nan 8.380 nan 0.000 0.447 63 S N 0.499 116.177 115.700 -0.037 0.000 2.602 63 S HA 0.221 4.691 4.470 0.000 0.000 0.246 63 S C 0.060 174.632 174.600 -0.047 0.000 1.009 63 S CA -0.119 58.071 58.200 -0.017 0.000 1.052 63 S CB 0.125 63.343 63.200 0.031 0.000 0.778 63 S HN 0.246 nan 8.310 nan 0.000 0.455 64 Q N 0.199 119.959 119.800 -0.067 0.000 3.662 64 Q HA 0.187 4.527 4.340 0.000 0.000 0.237 64 Q C -2.355 173.613 176.000 -0.054 0.000 0.895 64 Q CA -1.589 54.170 55.803 -0.073 0.000 0.767 64 Q CB 1.334 29.994 28.738 -0.129 0.000 1.469 64 Q HN 0.010 nan 8.270 nan 0.000 0.424 65 P HA -0.365 nan 4.420 nan 0.000 0.233 65 P C 1.022 178.309 177.300 -0.020 0.000 1.100 65 P CA 1.946 65.037 63.100 -0.015 0.000 1.009 65 P CB 0.387 32.083 31.700 -0.008 0.000 0.759 66 E N -1.560 118.623 120.200 -0.029 0.000 2.170 66 E HA -0.061 4.289 4.350 0.000 0.000 0.191 66 E C 2.024 178.595 176.600 -0.048 0.000 0.981 66 E CA 0.427 56.808 56.400 -0.032 0.000 0.830 66 E CB -0.497 29.186 29.700 -0.030 0.000 0.775 66 E HN 0.127 nan 8.360 nan 0.000 0.470 67 I N 1.188 121.717 120.570 -0.068 0.000 2.226 67 I HA -0.211 3.959 4.170 0.000 0.000 0.245 67 I C 2.229 178.287 176.117 -0.098 0.000 1.100 67 I CA 0.686 61.926 61.300 -0.100 0.000 1.374 67 I CB -0.111 37.808 38.000 -0.135 0.000 1.057 67 I HN 0.353 nan 8.210 nan 0.000 0.413 68 L N 0.301 121.477 121.223 -0.079 0.000 2.418 68 L HA -0.056 4.284 4.340 0.000 0.000 0.218 68 L C 1.826 178.690 176.870 -0.011 0.000 1.125 68 L CA 1.667 56.481 54.840 -0.043 0.000 0.835 68 L CB -0.587 41.456 42.059 -0.026 0.000 0.953 68 L HN 0.276 nan 8.230 nan 0.000 0.454 69 E N -0.459 119.730 120.200 -0.018 0.000 2.452 69 E HA -0.073 4.277 4.350 0.000 0.000 0.197 69 E C 2.086 178.674 176.600 -0.020 0.000 1.022 69 E CA -0.089 56.308 56.400 -0.005 0.000 0.890 69 E CB 0.345 30.046 29.700 0.002 0.000 0.918 69 E HN 0.354 nan 8.360 nan 0.000 0.496 70 R N -0.469 120.008 120.500 -0.037 0.000 2.100 70 R HA -0.015 4.325 4.340 0.000 0.000 0.220 70 R C 1.743 178.014 176.300 -0.048 0.000 1.091 70 R CA 1.502 57.577 56.100 -0.041 0.000 0.986 70 R CB 0.028 30.299 30.300 -0.048 0.000 0.888 70 R HN 0.073 nan 8.270 nan 0.000 0.444 71 T N 0.817 115.328 114.554 -0.073 0.000 2.746 71 T HA -0.103 4.247 4.350 0.000 0.000 0.267 71 T C 1.712 176.296 174.700 -0.193 0.000 1.039 71 T CA 1.353 63.374 62.100 -0.132 0.000 1.142 71 T CB -0.107 68.639 68.868 -0.203 0.000 0.866 71 T HN 0.341 nan 8.240 nan 0.000 0.444 72 R N 0.971 121.379 120.500 -0.154 0.000 2.148 72 R HA 0.162 4.502 4.340 0.000 0.000 0.223 72 R C 2.611 178.943 176.300 0.054 0.000 1.088 72 R CA 1.015 57.128 56.100 0.021 0.000 0.985 72 R CB -0.258 30.104 30.300 0.103 0.000 0.880 72 R HN 0.315 nan 8.270 nan 0.000 0.451 73 A N 1.246 124.064 122.820 -0.003 0.000 2.119 73 A HA -0.079 4.241 4.320 0.000 0.000 0.216 73 A C 1.586 179.129 177.584 -0.067 0.000 1.152 73 A CA 0.641 52.668 52.037 -0.017 0.000 0.708 73 A CB -0.103 18.885 19.000 -0.020 0.000 0.805 73 A HN 0.269 nan 8.150 nan 0.000 0.460 74 E N -0.293 119.841 120.200 -0.110 0.000 2.265 74 E HA -0.167 4.183 4.350 0.000 0.000 0.196 74 E C 1.743 178.061 176.600 -0.470 0.000 0.996 74 E CA 0.807 57.062 56.400 -0.242 0.000 0.832 74 E CB -0.276 29.303 29.700 -0.202 0.000 0.756 74 E HN 0.705 nan 8.360 nan 0.000 0.491 75 L N 0.638 121.610 121.223 -0.417 0.000 2.191 75 L HA -0.190 4.150 4.340 0.000 0.000 0.212 75 L C 1.633 178.438 176.870 -0.108 0.000 1.103 75 L CA 1.490 56.138 54.840 -0.320 0.000 0.769 75 L CB 0.167 42.209 42.059 -0.029 0.000 0.908 75 L HN -0.009 nan 8.230 nan 0.000 0.438 76 D N -2.199 118.162 120.400 -0.065 0.000 2.394 76 D HA -0.062 4.578 4.640 0.000 0.000 0.226 76 D C 1.932 178.243 176.300 0.018 0.000 0.990 76 D CA 0.821 54.823 54.000 0.003 0.000 0.902 76 D CB 0.457 41.261 40.800 0.007 0.000 1.038 76 D HN 0.114 nan 8.370 nan 0.000 0.499 77 T N -0.670 113.866 114.554 -0.029 0.000 2.821 77 T HA -0.042 4.308 4.350 0.000 0.000 0.267 77 T C 1.685 176.411 174.700 0.043 0.000 1.046 77 T CA 0.984 63.066 62.100 -0.030 0.000 1.139 77 T CB 0.202 69.037 68.868 -0.055 0.000 0.871 77 T HN -0.040 nan 8.240 nan 0.000 0.454 78 V N -0.259 119.664 119.914 0.015 0.000 2.784 78 V HA 0.023 4.143 4.120 0.000 0.000 0.231 78 V C 2.621 178.786 176.094 0.119 0.000 1.128 78 V CA 0.368 62.709 62.300 0.069 0.000 1.178 78 V CB -0.686 31.127 31.823 -0.016 0.000 0.943 78 V HN 0.451 nan 8.190 nan 0.000 0.500 79 c N 0.711 119.345 118.600 0.058 0.000 2.396 79 c HA -0.200 4.370 4.570 0.000 0.000 0.281 79 c C 2.872 177.192 174.090 0.382 0.000 1.208 79 c CA 1.935 58.430 56.329 0.276 0.000 1.754 79 c CB -1.127 41.476 42.510 0.155 0.000 2.044 79 c HN 0.566 nan 8.230 nan 0.000 0.449 80 R N 0.012 120.662 120.500 0.250 0.000 2.091 80 R HA -0.216 4.124 4.340 0.000 0.000 0.238 80 R C 2.272 178.666 176.300 0.156 0.000 1.136 80 R CA 2.345 58.552 56.100 0.177 0.000 0.959 80 R CB -0.604 29.764 30.300 0.112 0.000 0.856 80 R HN 0.802 nan 8.270 nan 0.000 0.437 81 H N 0.466 119.583 119.070 0.077 0.000 2.357 81 H HA -0.006 4.550 4.556 0.000 0.000 0.301 81 H C 1.688 177.054 175.328 0.063 0.000 1.082 81 H CA 2.123 58.203 56.048 0.054 0.000 1.342 81 H CB -0.151 29.627 29.762 0.026 0.000 1.389 81 H HN 0.237 nan 8.280 nan 0.000 0.511 82 N N -0.138 118.472 118.700 -0.150 0.000 2.142 82 N HA -0.186 4.554 4.740 0.000 0.000 0.186 82 N C 1.090 176.520 175.510 -0.132 0.000 1.023 82 N CA 0.981 53.917 53.050 -0.191 0.000 0.852 82 N CB -0.713 37.783 38.487 0.016 0.000 0.998 82 N HN 0.421 nan 8.380 nan 0.000 0.424 83 Y N 2.627 122.808 120.300 -0.198 0.000 2.621 83 Y HA 0.026 4.576 4.550 -0.000 0.000 0.330 83 Y C 1.760 177.520 175.900 -0.234 0.000 1.219 83 Y CA -0.211 57.676 58.100 -0.355 0.000 1.286 83 Y CB -0.864 37.122 38.460 -0.790 0.000 1.053 83 Y HN 0.058 nan 8.280 nan 0.000 0.498 84 G N 1.684 110.456 108.800 -0.047 0.000 3.903 84 G HA2 -0.432 3.528 3.960 0.000 0.000 0.260 84 G HA3 -0.432 3.528 3.960 0.000 0.000 0.260 84 G C -0.408 174.433 174.900 -0.099 0.000 0.882 84 G CA 1.348 46.400 45.100 -0.079 0.000 0.749 84 G HN 0.417 nan 8.290 nan 0.000 1.415 85 P HA -0.099 nan 4.420 nan 0.000 0.215 85 P C 1.873 179.112 177.300 -0.101 0.000 1.163 85 P CA 1.959 64.945 63.100 -0.190 0.000 0.894 85 P CB -0.094 31.497 31.700 -0.183 0.000 0.791 86 E N -0.823 119.286 120.200 -0.152 0.000 2.085 86 E HA -0.166 4.184 4.350 0.000 0.000 0.194 86 E C 1.969 178.466 176.600 -0.171 0.000 0.994 86 E CA 2.062 58.338 56.400 -0.206 0.000 0.801 86 E CB -1.517 27.922 29.700 -0.435 0.000 0.743 86 E HN 0.433 nan 8.360 nan 0.000 0.453 87 T N -1.518 112.971 114.554 -0.109 0.000 2.962 87 T HA -0.134 4.216 4.350 0.000 0.000 0.270 87 T C 1.439 176.116 174.700 -0.039 0.000 1.088 87 T CA 1.356 63.417 62.100 -0.065 0.000 1.127 87 T CB -0.314 68.543 68.868 -0.017 0.000 0.883 87 T HN 0.176 nan 8.240 nan 0.000 0.493 88 H N 1.034 120.040 119.070 -0.106 0.000 2.563 88 H HA 0.251 4.807 4.556 0.000 0.000 0.264 88 H C 2.293 177.558 175.328 -0.105 0.000 0.957 88 H CA 1.190 57.185 56.048 -0.088 0.000 1.173 88 H CB 0.184 29.898 29.762 -0.080 0.000 1.420 88 H HN 0.687 nan 8.280 nan 0.000 0.551 89 T N -4.712 109.837 114.554 -0.009 0.000 3.409 89 T HA 0.122 4.472 4.350 0.000 0.000 0.188 89 T C 2.143 176.773 174.700 -0.118 0.000 0.929 89 T CA 0.350 62.388 62.100 -0.103 0.000 1.184 89 T CB -0.376 68.399 68.868 -0.155 0.000 1.570 89 T HN 0.033 nan 8.240 nan 0.000 0.367 90 S N 2.095 117.737 115.700 -0.097 0.000 2.377 90 S HA -0.024 4.446 4.470 0.000 0.000 0.224 90 S C 2.005 176.665 174.600 0.100 0.000 1.042 90 S CA 1.877 60.099 58.200 0.036 0.000 1.086 90 S CB -0.991 62.282 63.200 0.123 0.000 0.995 90 S HN 0.434 nan 8.310 nan 0.000 0.428 91 L N 1.282 122.503 121.223 -0.004 0.000 2.549 91 L HA -0.042 4.298 4.340 0.000 0.000 0.230 91 L C 2.223 179.109 176.870 0.028 0.000 1.162 91 L CA 0.947 55.785 54.840 -0.004 0.000 0.834 91 L CB -0.488 41.491 42.059 -0.132 0.000 0.947 91 L HN 0.374 nan 8.230 nan 0.000 0.452 92 R N 0.206 120.716 120.500 0.017 0.000 2.508 92 R HA 0.134 4.474 4.340 0.000 0.000 0.300 92 R C 0.818 177.145 176.300 0.046 0.000 0.970 92 R CA -0.454 55.655 56.100 0.016 0.000 1.102 92 R CB 0.180 30.459 30.300 -0.035 0.000 1.246 92 R HN 0.078 nan 8.270 nan 0.000 0.539 93 R N 1.726 122.277 120.500 0.084 0.000 2.347 93 R HA 0.236 4.576 4.340 0.000 0.000 0.304 93 R C -1.079 175.379 176.300 0.264 0.000 1.072 93 R CA -0.008 56.146 56.100 0.091 0.000 0.980 93 R CB 0.526 30.794 30.300 -0.054 0.000 0.986 93 R HN 0.218 nan 8.270 nan 0.000 0.448 94 L N 4.726 126.075 121.223 0.209 0.000 2.457 94 L HA 0.336 4.676 4.340 0.000 0.000 0.266 94 L C -0.849 176.172 176.870 0.252 0.000 0.979 94 L CA -0.687 54.316 54.840 0.272 0.000 0.857 94 L CB 1.934 44.096 42.059 0.171 0.000 1.213 94 L HN 0.585 nan 8.230 nan 0.000 0.418 95 E N 3.411 123.816 120.200 0.343 0.000 2.133 95 E HA 0.266 4.616 4.350 0.000 0.000 0.274 95 E C -0.704 176.019 176.600 0.205 0.000 0.930 95 E CA -0.518 56.023 56.400 0.235 0.000 0.770 95 E CB 2.104 31.942 29.700 0.229 0.000 1.104 95 E HN 0.462 nan 8.360 nan 0.000 0.403 96 Q N 4.136 124.018 119.800 0.137 0.000 2.286 96 Q HA 0.146 4.486 4.340 0.000 0.000 0.267 96 Q C -1.934 174.096 176.000 0.051 0.000 1.028 96 Q CA -1.499 54.357 55.803 0.088 0.000 0.901 96 Q CB 0.389 29.168 28.738 0.068 0.000 1.183 96 Q HN 0.191 nan 8.270 nan 0.000 0.392 97 P HA -0.061 nan 4.420 nan 0.000 0.266 97 P C -0.785 176.529 177.300 0.023 0.000 1.195 97 P CA -0.009 63.111 63.100 0.033 0.000 0.768 97 P CB 0.675 32.258 31.700 -0.195 0.000 0.838 98 N N 1.283 120.020 118.700 0.062 0.000 2.456 98 N HA 0.374 5.114 4.740 0.000 0.000 0.288 98 N C -0.809 174.713 175.510 0.020 0.000 1.059 98 N CA -0.503 52.568 53.050 0.035 0.000 0.946 98 N CB 1.019 39.533 38.487 0.045 0.000 1.150 98 N HN 0.101 nan 8.380 nan 0.000 0.479 99 V N 1.748 121.660 119.914 -0.004 0.000 2.531 99 V HA 0.588 4.708 4.120 0.000 0.000 0.301 99 V C -0.495 175.596 176.094 -0.005 0.000 1.034 99 V CA -0.791 61.494 62.300 -0.024 0.000 0.865 99 V CB 1.841 33.622 31.823 -0.070 0.000 0.995 99 V HN 0.353 nan 8.190 nan 0.000 0.424 100 V N 6.357 126.274 119.914 0.005 0.000 2.971 100 V HA 0.663 4.783 4.120 0.000 0.000 0.309 100 V C -1.238 174.879 176.094 0.039 0.000 1.130 100 V CA -0.469 61.851 62.300 0.032 0.000 0.964 100 V CB 2.414 34.263 31.823 0.043 0.000 1.029 100 V HN 0.778 nan 8.190 nan 0.000 0.427 101 I N 5.019 125.635 120.570 0.077 0.000 2.441 101 I HA 0.757 4.927 4.170 0.000 0.000 0.295 101 I C -0.364 175.769 176.117 0.027 0.000 0.994 101 I CA -0.237 61.110 61.300 0.079 0.000 1.144 101 I CB 2.174 40.277 38.000 0.172 0.000 1.314 101 I HN 0.835 nan 8.210 nan 0.000 0.445 102 S N 5.787 121.442 115.700 -0.075 0.000 2.537 102 S HA 0.567 5.037 4.470 0.000 0.000 0.270 102 S C -0.985 173.480 174.600 -0.226 0.000 1.142 102 S CA -0.865 57.279 58.200 -0.093 0.000 0.870 102 S CB 1.783 64.978 63.200 -0.008 0.000 1.112 102 S HN 0.464 nan 8.310 nan 0.000 0.466 103 L N 2.000 123.089 121.223 -0.225 0.000 2.473 103 L HA 0.689 5.029 4.340 0.000 0.000 0.268 103 L C 0.502 177.281 176.870 -0.151 0.000 1.215 103 L CA 0.824 55.507 54.840 -0.261 0.000 0.823 103 L CB 1.386 43.376 42.059 -0.115 0.000 1.099 103 L HN 0.997 nan 8.230 nan 0.000 0.483 113 N N 0.011 118.701 118.700 -0.017 0.000 2.502 113 N HA 0.376 5.116 4.740 0.000 0.000 0.280 113 N C -0.637 174.757 175.510 -0.193 0.000 1.223 113 N CA -0.035 52.935 53.050 -0.133 0.000 0.966 113 N CB 1.486 39.919 38.487 -0.090 0.000 1.203 113 N HN 0.120 nan 8.380 nan 0.000 0.565 114 T N 0.524 114.933 114.554 -0.242 0.000 2.856 114 T HA 0.474 4.824 4.350 0.000 0.000 0.283 114 T C -0.416 174.048 174.700 -0.392 0.000 1.008 114 T CA -0.577 61.344 62.100 -0.298 0.000 0.997 114 T CB 0.606 69.341 68.868 -0.222 0.000 0.992 114 T HN 0.115 nan 8.240 nan 0.000 0.454 115 L N 2.859 123.765 121.223 -0.528 0.000 2.295 115 L HA 0.603 4.943 4.340 0.000 0.000 0.285 115 L C -0.651 176.071 176.870 -0.248 0.000 1.035 115 L CA -0.945 53.553 54.840 -0.570 0.000 0.806 115 L CB 1.494 43.015 42.059 -0.896 0.000 1.214 115 L HN 0.340 nan 8.230 nan 0.000 0.426 116 V N 2.724 122.585 119.914 -0.089 0.000 2.357 116 V HA 0.193 4.313 4.120 0.000 0.000 0.284 116 V C -0.268 175.927 176.094 0.169 0.000 1.018 116 V CA -0.598 61.741 62.300 0.064 0.000 0.841 116 V CB 1.733 33.550 31.823 -0.009 0.000 0.991 116 V HN 0.851 nan 8.190 nan 0.000 0.437 117 c N 5.169 123.934 118.600 0.275 0.000 2.239 117 c HA 0.548 5.118 4.570 0.000 0.000 0.325 117 c C 0.837 174.949 174.090 0.037 0.000 1.231 117 c CA -0.292 56.093 56.329 0.093 0.000 1.652 117 c CB -0.403 42.002 42.510 -0.175 0.000 2.284 117 c HN 0.881 nan 8.230 nan 0.000 0.499 118 S N 4.581 120.299 115.700 0.029 0.000 2.439 118 S HA 0.370 4.840 4.470 0.000 0.000 0.282 118 S C -0.220 174.401 174.600 0.034 0.000 1.170 118 S CA -0.367 57.857 58.200 0.040 0.000 1.054 118 S CB 0.758 63.983 63.200 0.042 0.000 0.956 118 S HN 0.658 nan 8.310 nan 0.000 0.490 119 V N 4.889 124.841 119.914 0.064 0.000 2.311 119 V HA 0.542 4.662 4.120 0.000 0.000 0.275 119 V C 0.460 176.711 176.094 0.262 0.000 1.022 119 V CA -0.579 61.771 62.300 0.084 0.000 0.830 119 V CB 0.825 32.639 31.823 -0.015 0.000 1.012 119 V HN 0.974 nan 8.190 nan 0.000 0.452 120 T N -0.171 114.522 114.554 0.232 0.000 2.887 120 T HA 0.553 4.903 4.350 0.000 0.000 0.292 120 T C -0.313 174.506 174.700 0.197 0.000 1.087 120 T CA -0.587 61.640 62.100 0.212 0.000 1.009 120 T CB 1.885 70.811 68.868 0.097 0.000 1.203 120 T HN 0.497 nan 8.240 nan 0.000 0.518 121 D N 0.115 120.547 120.400 0.054 0.000 2.751 121 D HA -0.133 4.507 4.640 0.000 0.000 0.233 121 D C -0.233 176.114 176.300 0.078 0.000 1.149 121 D CA 1.165 55.176 54.000 0.018 0.000 0.682 121 D CB -1.757 39.068 40.800 0.041 0.000 1.068 121 D HN 0.642 nan 8.370 nan 0.000 0.429 122 F N -1.268 118.713 119.950 0.052 0.000 2.483 122 F HA 0.753 5.280 4.527 -0.000 0.000 0.329 122 F C -0.432 175.525 175.800 0.262 0.000 1.064 122 F CA -1.372 56.621 58.000 -0.012 0.000 0.986 122 F CB 1.298 40.074 39.000 -0.375 0.000 1.218 122 F HN -0.103 nan 8.300 nan 0.000 0.484 123 Y N 2.154 122.684 120.300 0.384 0.000 2.474 123 Y HA 0.420 4.970 4.550 0.000 0.000 0.326 123 Y C -2.879 173.382 175.900 0.602 0.000 1.160 123 Y CA -2.327 56.078 58.100 0.509 0.000 1.056 123 Y CB 2.190 40.855 38.460 0.342 0.000 1.330 123 Y HN 0.538 nan 8.280 nan 0.000 0.447 124 P HA 0.144 nan 4.420 nan 0.000 0.282 124 P C -0.004 177.260 177.300 -0.060 0.000 1.286 124 P CA 0.678 63.471 63.100 -0.512 0.000 0.777 124 P CB 0.807 32.325 31.700 -0.303 0.000 1.184 125 A N -0.479 122.102 122.820 -0.399 0.000 1.972 125 A HA 0.002 4.322 4.320 0.000 0.000 0.219 125 A C 1.459 178.929 177.584 -0.190 0.000 1.169 125 A CA 1.797 53.419 52.037 -0.691 0.000 0.635 125 A CB -1.770 16.671 19.000 -0.932 0.000 0.810 125 A HN 0.710 nan 8.150 nan 0.000 0.446 126 K N 0.163 120.492 120.400 -0.118 0.000 2.472 126 K HA 0.489 4.809 4.320 0.000 0.000 0.280 126 K C -0.438 176.154 176.600 -0.014 0.000 1.028 126 K CA 1.027 57.266 56.287 -0.079 0.000 1.045 126 K CB -0.509 31.927 32.500 -0.108 0.000 0.902 126 K HN 0.763 nan 8.250 nan 0.000 0.478 127 I N 0.175 120.716 120.570 -0.049 0.000 2.947 127 I HA 0.479 4.649 4.170 0.000 0.000 0.301 127 I C -1.538 174.526 176.117 -0.089 0.000 1.453 127 I CA -0.899 60.344 61.300 -0.096 0.000 0.984 127 I CB 2.146 39.963 38.000 -0.305 0.000 1.333 127 I HN 0.747 nan 8.210 nan 0.000 0.475 128 K N 5.948 126.295 120.400 -0.089 0.000 2.601 128 K HA 0.639 4.959 4.320 0.000 0.000 0.249 128 K C -2.376 174.201 176.600 -0.039 0.000 0.966 128 K CA -0.486 55.778 56.287 -0.039 0.000 0.827 128 K CB 2.022 34.524 32.500 0.002 0.000 1.178 128 K HN 0.397 nan 8.250 nan 0.000 0.437 129 V N 4.451 124.341 119.914 -0.040 0.000 2.555 129 V HA 0.616 4.736 4.120 0.000 0.000 0.302 129 V C -0.401 175.689 176.094 -0.007 0.000 1.038 129 V CA -0.788 61.476 62.300 -0.059 0.000 0.887 129 V CB 1.701 33.452 31.823 -0.119 0.000 0.991 129 V HN 0.786 nan 8.190 nan 0.000 0.434 130 R N 2.198 122.714 120.500 0.027 0.000 2.698 130 R HA 0.457 4.797 4.340 0.000 0.000 0.275 130 R C -1.902 174.407 176.300 0.016 0.000 1.001 130 R CA -0.669 55.454 56.100 0.038 0.000 0.896 130 R CB 2.455 32.797 30.300 0.070 0.000 1.218 130 R HN 0.636 nan 8.270 nan 0.000 0.462 131 W N 1.573 122.857 121.300 -0.026 0.000 2.496 131 W HA 0.491 5.151 4.660 0.001 0.000 0.327 131 W C -0.613 175.819 176.519 -0.145 0.000 1.086 131 W CA -0.247 57.123 57.345 0.041 0.000 1.222 131 W CB 1.093 30.564 29.460 0.018 0.000 1.304 131 W HN 0.313 nan 8.180 nan 0.000 0.547 132 F N 2.009 122.226 119.950 0.445 0.000 2.551 132 F HA 0.479 5.006 4.527 0.000 0.000 0.316 132 F C -0.059 175.925 175.800 0.306 0.000 1.089 132 F CA -1.292 56.869 58.000 0.267 0.000 0.915 132 F CB 2.106 41.195 39.000 0.148 0.000 1.186 132 F HN 0.110 nan 8.300 nan 0.000 0.456 133 R N 2.700 123.394 120.500 0.323 0.000 2.422 133 R HA 0.383 4.723 4.340 0.000 0.000 0.307 133 R C -0.832 175.528 176.300 0.099 0.000 1.004 133 R CA -0.358 55.837 56.100 0.157 0.000 0.882 133 R CB 0.256 30.627 30.300 0.118 0.000 1.164 133 R HN 0.929 nan 8.270 nan 0.000 0.489 134 N N 3.307 122.041 118.700 0.057 0.000 2.726 134 N HA -0.203 4.537 4.740 0.000 0.000 0.253 134 N C 0.498 176.069 175.510 0.101 0.000 1.059 134 N CA 0.412 53.488 53.050 0.043 0.000 0.701 134 N CB -0.635 37.852 38.487 0.001 0.000 0.899 134 N HN 1.094 nan 8.380 nan 0.000 0.548 135 G N -0.867 108.023 108.800 0.150 0.000 2.216 135 G HA2 -0.376 3.584 3.960 0.000 0.000 0.269 135 G HA3 -0.376 3.584 3.960 0.000 0.000 0.269 135 G C -0.095 175.005 174.900 0.333 0.000 0.981 135 G CA 0.771 45.964 45.100 0.155 0.000 0.658 135 G HN 0.486 nan 8.290 nan 0.000 0.539 136 Q N 0.308 120.306 119.800 0.330 0.000 2.307 136 Q HA 0.373 4.713 4.340 0.000 0.000 0.262 136 Q C 0.099 176.156 176.000 0.094 0.000 0.961 136 Q CA -0.569 55.372 55.803 0.229 0.000 0.882 136 Q CB 1.575 30.374 28.738 0.103 0.000 1.264 136 Q HN 0.639 nan 8.270 nan 0.000 0.446 137 E N 2.449 122.546 120.200 -0.172 0.000 2.341 137 E HA -0.044 4.306 4.350 0.000 0.000 0.256 137 E C -0.600 175.804 176.600 -0.327 0.000 1.125 137 E CA -0.013 55.942 56.400 -0.741 0.000 0.939 137 E CB 0.422 29.755 29.700 -0.613 0.000 0.991 137 E HN 0.331 nan 8.360 nan 0.000 0.458 138 E N 2.963 123.017 120.200 -0.243 0.000 2.338 138 E HA 0.085 4.435 4.350 0.000 0.000 0.272 138 E C -0.299 176.260 176.600 -0.069 0.000 1.029 138 E CA 0.279 56.635 56.400 -0.074 0.000 0.872 138 E CB 1.324 31.041 29.700 0.028 0.000 1.015 138 E HN 0.441 nan 8.360 nan 0.000 0.417 139 T N 2.410 116.936 114.554 -0.047 0.000 3.010 139 T HA 0.123 4.473 4.350 0.000 0.000 0.252 139 T C -0.003 174.684 174.700 -0.022 0.000 0.963 139 T CA 0.406 62.487 62.100 -0.032 0.000 0.952 139 T CB 0.280 69.125 68.868 -0.038 0.000 1.182 139 T HN 0.454 nan 8.240 nan 0.000 0.495 140 V N 0.235 120.133 119.914 -0.027 0.000 3.003 140 V HA 0.733 4.853 4.120 0.000 0.000 0.305 140 V C 1.486 177.553 176.094 -0.044 0.000 1.078 140 V CA 0.088 62.371 62.300 -0.028 0.000 1.083 140 V CB 0.161 31.969 31.823 -0.024 0.000 1.039 140 V HN 0.602 nan 8.190 nan 0.000 0.481 141 G N 1.423 110.195 108.800 -0.046 0.000 2.166 141 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 141 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 141 G C 0.021 174.861 174.900 -0.099 0.000 0.986 141 G CA 0.293 45.350 45.100 -0.071 0.000 0.683 141 G HN 1.285 nan 8.290 nan 0.000 0.527 142 V N 0.636 120.514 119.914 -0.059 0.000 2.547 142 V HA 0.857 4.977 4.120 0.000 0.000 0.299 142 V C 0.393 176.492 176.094 0.008 0.000 1.040 142 V CA 0.113 62.397 62.300 -0.027 0.000 0.913 142 V CB 1.904 33.759 31.823 0.052 0.000 0.992 142 V HN 1.241 nan 8.190 nan 0.000 0.449 143 S N 2.149 117.868 115.700 0.033 0.000 2.533 143 S HA 0.729 5.199 4.470 0.000 0.000 0.271 143 S C -0.914 173.723 174.600 0.061 0.000 1.143 143 S CA -0.613 57.607 58.200 0.033 0.000 0.891 143 S CB 1.935 65.140 63.200 0.008 0.000 1.105 143 S HN 0.800 nan 8.310 nan 0.000 0.468 144 S N 1.403 117.135 115.700 0.053 0.000 2.568 144 S HA 0.821 5.291 4.470 0.000 0.000 0.293 144 S C 0.111 174.738 174.600 0.045 0.000 1.089 144 S CA -0.133 58.103 58.200 0.060 0.000 0.945 144 S CB 1.488 64.723 63.200 0.058 0.000 1.077 144 S HN 1.321 nan 8.310 nan 0.000 0.485 145 T N 1.512 116.096 114.554 0.050 0.000 2.788 145 T HA 0.419 4.769 4.350 0.000 0.000 0.287 145 T C 0.415 175.142 174.700 0.045 0.000 1.007 145 T CA -0.510 61.616 62.100 0.043 0.000 1.005 145 T CB 0.223 69.121 68.868 0.049 0.000 1.012 145 T HN 0.715 nan 8.240 nan 0.000 0.530 146 Q N -0.415 119.408 119.800 0.039 0.000 2.544 146 Q HA 0.319 4.659 4.340 0.000 0.000 0.194 146 Q C -0.197 175.836 176.000 0.056 0.000 1.104 146 Q CA -0.875 54.951 55.803 0.038 0.000 1.131 146 Q CB 0.223 28.979 28.738 0.030 0.000 1.210 146 Q HN 0.584 nan 8.270 nan 0.000 0.639 147 L N 1.267 122.520 121.223 0.050 0.000 2.410 147 L HA 0.195 4.535 4.340 0.000 0.000 0.273 147 L C -0.900 176.040 176.870 0.116 0.000 1.144 147 L CA 0.751 55.634 54.840 0.071 0.000 0.863 147 L CB 0.200 42.247 42.059 -0.020 0.000 1.140 147 L HN 0.354 nan 8.230 nan 0.000 0.463 148 I N 5.891 126.551 120.570 0.151 0.000 2.312 148 I HA 0.349 4.519 4.170 0.000 0.000 0.290 148 I C 0.265 176.482 176.117 0.165 0.000 1.008 148 I CA -0.456 60.919 61.300 0.124 0.000 1.226 148 I CB 0.814 38.857 38.000 0.070 0.000 1.371 148 I HN 0.583 nan 8.210 nan 0.000 0.468 149 R N 5.793 126.366 120.500 0.122 0.000 2.210 149 R HA 0.205 4.545 4.340 0.000 0.000 0.338 149 R C 0.436 176.635 176.300 -0.168 0.000 1.062 149 R CA -0.338 55.718 56.100 -0.073 0.000 0.902 149 R CB 0.488 30.771 30.300 -0.028 0.000 1.050 149 R HN 0.577 nan 8.270 nan 0.000 0.461 150 N N 3.058 121.597 118.700 -0.269 0.000 2.515 150 N HA -0.008 4.732 4.740 0.000 0.000 0.185 150 N C 1.046 176.448 175.510 -0.179 0.000 1.109 150 N CA 0.980 53.919 53.050 -0.184 0.000 0.903 150 N CB 0.492 38.877 38.487 -0.171 0.000 0.969 150 N HN 0.933 nan 8.380 nan 0.000 0.450 151 G N 1.782 110.429 108.800 -0.256 0.000 2.184 151 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 151 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 151 G C 0.094 174.887 174.900 -0.177 0.000 0.975 151 G CA 0.718 45.688 45.100 -0.217 0.000 0.642 151 G HN 0.550 nan 8.290 nan 0.000 0.536 152 D N -1.921 118.390 120.400 -0.149 0.000 2.593 152 D HA 0.292 4.932 4.640 0.000 0.000 0.241 152 D C 0.654 177.033 176.300 0.131 0.000 1.257 152 D CA -0.871 53.136 54.000 0.011 0.000 0.828 152 D CB -0.801 39.999 40.800 -0.000 0.000 1.049 152 D HN 0.684 nan 8.370 nan 0.000 0.490 153 W N 0.405 121.559 121.300 -0.243 0.000 3.382 153 W HA -0.220 4.440 4.660 0.000 0.000 0.323 153 W C -0.094 176.301 176.519 -0.207 0.000 1.237 153 W CA 0.797 57.969 57.345 -0.288 0.000 0.652 153 W CB -2.619 26.613 29.460 -0.379 0.000 2.310 153 W HN 0.320 nan 8.180 nan 0.000 1.304 154 T N -3.161 111.269 114.554 -0.206 0.000 2.883 154 T HA 0.844 5.194 4.350 0.000 0.000 0.301 154 T C -0.578 173.763 174.700 -0.598 0.000 1.158 154 T CA -0.910 61.062 62.100 -0.213 0.000 1.007 154 T CB 2.441 71.248 68.868 -0.103 0.000 1.186 154 T HN -0.032 nan 8.240 nan 0.000 0.499 155 F N 0.304 119.949 119.950 -0.510 0.000 2.679 155 F HA 0.789 5.316 4.527 -0.000 0.000 0.341 155 F C 0.021 175.363 175.800 -0.763 0.000 1.095 155 F CA -0.882 56.732 58.000 -0.644 0.000 1.004 155 F CB 2.121 40.627 39.000 -0.824 0.000 1.388 155 F HN 0.942 nan 8.300 nan 0.000 0.505 156 Q N -0.006 119.695 119.800 -0.164 0.000 2.522 156 Q HA 0.771 5.111 4.340 0.000 0.000 0.285 156 Q C -2.332 173.804 176.000 0.227 0.000 0.982 156 Q CA -1.044 54.804 55.803 0.074 0.000 0.805 156 Q CB 2.825 31.593 28.738 0.050 0.000 1.457 156 Q HN 0.618 nan 8.270 nan 0.000 0.394 157 V N 1.848 121.936 119.914 0.290 0.000 2.891 157 V HA 0.570 4.690 4.120 0.000 0.000 0.304 157 V C -2.024 174.148 176.094 0.129 0.000 1.171 157 V CA -0.641 61.776 62.300 0.196 0.000 0.943 157 V CB 2.135 34.087 31.823 0.216 0.000 1.037 157 V HN 0.801 nan 8.190 nan 0.000 0.427 158 L N 6.425 127.704 121.223 0.092 0.000 2.313 158 L HA 0.754 5.094 4.340 0.000 0.000 0.283 158 L C -0.806 176.116 176.870 0.087 0.000 1.013 158 L CA -0.917 53.969 54.840 0.078 0.000 0.816 158 L CB 1.826 43.922 42.059 0.061 0.000 1.236 158 L HN 0.381 nan 8.230 nan 0.000 0.419 159 V N 4.120 124.104 119.914 0.115 0.000 2.409 159 V HA 0.475 4.595 4.120 0.000 0.000 0.291 159 V C 0.139 176.425 176.094 0.320 0.000 1.020 159 V CA -0.340 62.075 62.300 0.191 0.000 0.848 159 V CB 1.799 33.726 31.823 0.174 0.000 0.990 159 V HN 0.738 nan 8.190 nan 0.000 0.430 160 M N 5.281 124.999 119.600 0.196 0.000 2.363 160 M HA 0.594 5.074 4.480 0.000 0.000 0.343 160 M C -1.098 175.132 176.300 -0.117 0.000 1.165 160 M CA -0.761 54.573 55.300 0.056 0.000 1.046 160 M CB 2.013 34.595 32.600 -0.029 0.000 1.648 160 M HN 0.469 nan 8.290 nan 0.000 0.452 161 L N 2.733 123.682 121.223 -0.457 0.000 2.342 161 L HA 0.412 4.752 4.340 0.000 0.000 0.276 161 L C -0.682 175.883 176.870 -0.509 0.000 0.997 161 L CA -0.040 54.374 54.840 -0.710 0.000 0.838 161 L CB 1.273 42.389 42.059 -1.572 0.000 1.224 161 L HN 0.569 nan 8.230 nan 0.000 0.416 162 E N 6.496 126.513 120.200 -0.305 0.000 2.259 162 E HA 0.428 4.778 4.350 0.000 0.000 0.281 162 E C -0.473 176.014 176.600 -0.188 0.000 1.037 162 E CA -0.043 56.239 56.400 -0.197 0.000 0.854 162 E CB 1.240 30.891 29.700 -0.081 0.000 1.051 162 E HN 0.684 nan 8.360 nan 0.000 0.409 163 M N 0.884 120.388 119.600 -0.160 0.000 3.008 163 M HA 0.317 4.797 4.480 0.000 0.000 0.271 163 M C -1.354 174.948 176.300 0.003 0.000 1.265 163 M CA -0.748 54.489 55.300 -0.105 0.000 0.817 163 M CB 1.395 33.844 32.600 -0.253 0.000 1.638 163 M HN 0.172 nan 8.290 nan 0.000 0.479 164 T N -0.487 114.107 114.554 0.067 0.000 3.060 164 T HA 0.641 4.991 4.350 0.000 0.000 0.367 164 T C -2.808 171.998 174.700 0.177 0.000 1.229 164 T CA -1.337 60.822 62.100 0.098 0.000 1.104 164 T CB -0.143 68.755 68.868 0.051 0.000 1.083 164 T HN 0.556 nan 8.240 nan 0.000 0.524 165 P HA 0.023 nan 4.420 nan 0.000 0.231 165 P C -0.080 177.327 177.300 0.180 0.000 1.210 165 P CA 0.174 63.456 63.100 0.303 0.000 1.332 165 P CB -0.185 31.692 31.700 0.295 0.000 1.594 166 R N 3.286 123.873 120.500 0.145 0.000 2.248 166 R HA 0.202 4.542 4.340 0.000 0.000 0.328 166 R C 0.537 176.855 176.300 0.029 0.000 1.067 166 R CA -0.626 55.514 56.100 0.065 0.000 0.924 166 R CB 0.551 30.875 30.300 0.041 0.000 1.013 166 R HN 0.347 nan 8.270 nan 0.000 0.454 167 R N 1.610 122.122 120.500 0.020 0.000 2.526 167 R HA -0.113 4.227 4.340 0.000 0.000 0.319 167 R C 0.875 177.163 176.300 -0.020 0.000 0.888 167 R CA 1.224 57.322 56.100 -0.003 0.000 1.127 167 R CB -0.106 30.192 30.300 -0.003 0.000 0.888 167 R HN 1.071 nan 8.270 nan 0.000 0.410 168 G N 1.746 110.523 108.800 -0.039 0.000 2.138 168 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 168 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 168 G C -0.252 174.597 174.900 -0.084 0.000 0.998 168 G CA -0.115 44.956 45.100 -0.050 0.000 0.668 168 G HN 0.683 nan 8.290 nan 0.000 0.516 169 E N 0.848 120.984 120.200 -0.106 0.000 2.180 169 E HA 0.476 4.826 4.350 0.000 0.000 0.283 169 E C -0.346 176.087 176.600 -0.278 0.000 1.061 169 E CA -0.656 55.598 56.400 -0.244 0.000 0.861 169 E CB 1.691 31.293 29.700 -0.164 0.000 1.056 169 E HN 0.412 nan 8.360 nan 0.000 0.407 170 V N 4.927 124.648 119.914 -0.321 0.000 2.326 170 V HA 0.226 4.346 4.120 0.000 0.000 0.281 170 V C -1.055 174.959 176.094 -0.133 0.000 1.015 170 V CA -0.859 61.362 62.300 -0.132 0.000 0.823 170 V CB -0.210 31.591 31.823 -0.037 0.000 1.009 170 V HN 0.487 nan 8.190 nan 0.000 0.436 171 Y N 2.105 122.591 120.300 0.309 0.000 2.331 171 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 171 Y C 0.782 176.993 175.900 0.518 0.000 0.992 171 Y CA -0.586 57.771 58.100 0.428 0.000 1.121 171 Y CB 1.997 40.721 38.460 0.439 0.000 1.184 171 Y HN 0.527 nan 8.280 nan 0.000 0.469 172 T N 2.716 117.676 114.554 0.678 0.000 2.812 172 T HA 0.227 4.577 4.350 0.000 0.000 0.282 172 T C -0.887 173.983 174.700 0.283 0.000 0.990 172 T CA -0.581 61.783 62.100 0.440 0.000 0.960 172 T CB 0.837 69.879 68.868 0.290 0.000 0.948 172 T HN 0.766 nan 8.240 nan 0.000 0.438 173 c N 5.450 123.964 118.600 -0.144 0.000 2.394 173 c HA 0.398 4.968 4.570 0.000 0.000 0.362 173 c C 0.137 174.130 174.090 -0.163 0.000 1.268 173 c CA -0.490 55.464 56.329 -0.627 0.000 1.828 173 c CB -1.123 40.899 42.510 -0.812 0.000 2.442 173 c HN 0.960 nan 8.230 nan 0.000 0.549 174 H N 5.251 124.226 119.070 -0.158 0.000 2.551 174 H HA 0.570 5.126 4.556 0.000 0.000 0.321 174 H C -1.473 173.808 175.328 -0.079 0.000 1.028 174 H CA -0.210 55.819 56.048 -0.032 0.000 1.215 174 H CB 1.513 31.395 29.762 0.200 0.000 1.414 174 H HN 0.552 nan 8.280 nan 0.000 0.480 175 V N 6.205 125.884 119.914 -0.393 0.000 2.409 175 V HA 0.203 4.323 4.120 0.000 0.000 0.291 175 V C -0.268 175.635 176.094 -0.318 0.000 1.020 175 V CA -0.666 61.455 62.300 -0.298 0.000 0.848 175 V CB 1.665 33.339 31.823 -0.249 0.000 0.990 175 V HN 0.762 nan 8.190 nan 0.000 0.430 176 E N 4.193 124.278 120.200 -0.191 0.000 2.129 176 E HA 0.473 4.823 4.350 0.000 0.000 0.268 176 E C -0.961 175.609 176.600 -0.050 0.000 0.900 176 E CA -0.455 55.877 56.400 -0.113 0.000 0.755 176 E CB 1.527 31.210 29.700 -0.027 0.000 1.117 176 E HN 0.694 nan 8.360 nan 0.000 0.410 177 H N 3.552 122.534 119.070 -0.147 0.000 2.865 177 H HA 0.190 4.746 4.556 -0.000 0.000 0.362 177 H C -2.232 173.060 175.328 -0.060 0.000 1.114 177 H CA -2.289 53.682 56.048 -0.129 0.000 1.208 177 H CB 2.314 31.970 29.762 -0.177 0.000 1.727 177 H HN 0.214 nan 8.280 nan 0.000 0.534 178 P HA -0.212 nan 4.420 nan 0.000 0.217 178 P C 1.377 178.610 177.300 -0.111 0.000 1.148 178 P CA 2.148 65.071 63.100 -0.296 0.000 0.834 178 P CB 0.154 31.636 31.700 -0.363 0.000 0.783 179 S N -1.990 113.728 115.700 0.031 0.000 2.555 179 S HA -0.022 4.448 4.470 0.000 0.000 0.230 179 S C 0.630 175.306 174.600 0.127 0.000 0.978 179 S CA 0.337 58.652 58.200 0.191 0.000 0.934 179 S CB -0.980 62.452 63.200 0.387 0.000 0.766 179 S HN 0.044 nan 8.310 nan 0.000 0.533 180 L N 1.598 122.875 121.223 0.089 0.000 2.298 180 L HA 0.452 4.792 4.340 0.000 0.000 0.284 180 L C 1.202 178.074 176.870 0.004 0.000 1.013 180 L CA -0.604 54.259 54.840 0.039 0.000 0.824 180 L CB 1.634 43.707 42.059 0.022 0.000 1.221 180 L HN 0.063 nan 8.230 nan 0.000 0.418 181 K N 1.188 121.590 120.400 0.003 0.000 2.097 181 K HA -0.005 4.315 4.320 0.000 0.000 0.205 181 K C 0.102 176.695 176.600 -0.012 0.000 1.050 181 K CA 0.870 57.154 56.287 -0.005 0.000 0.938 181 K CB 0.316 32.815 32.500 -0.002 0.000 0.718 181 K HN 0.569 nan 8.250 nan 0.000 0.442 182 S N 1.743 117.432 115.700 -0.018 0.000 2.605 182 S HA 0.355 4.825 4.470 0.000 0.000 0.308 182 S C -2.638 171.927 174.600 -0.058 0.000 1.113 182 S CA -1.367 56.816 58.200 -0.029 0.000 1.049 182 S CB 1.863 65.049 63.200 -0.023 0.000 1.001 182 S HN 0.020 nan 8.310 nan 0.000 0.480 183 P HA 0.010 nan 4.420 nan 0.000 0.263 183 P C -0.629 176.541 177.300 -0.216 0.000 1.162 183 P CA 0.419 63.396 63.100 -0.204 0.000 0.758 183 P CB 0.229 31.770 31.700 -0.265 0.000 0.773 184 I N 2.132 122.559 120.570 -0.239 0.000 2.532 184 I HA 0.322 4.492 4.170 0.000 0.000 0.292 184 I C 0.699 176.692 176.117 -0.206 0.000 1.014 184 I CA -0.058 61.139 61.300 -0.172 0.000 1.340 184 I CB 1.242 39.163 38.000 -0.130 0.000 1.422 184 I HN 0.357 nan 8.210 nan 0.000 0.528 185 T N 2.444 116.931 114.554 -0.112 0.000 2.971 185 T HA 0.669 5.019 4.350 0.000 0.000 0.304 185 T C -0.884 173.804 174.700 -0.021 0.000 1.038 185 T CA -0.686 61.376 62.100 -0.063 0.000 1.007 185 T CB 1.534 70.389 68.868 -0.022 0.000 1.055 185 T HN 0.210 nan 8.240 nan 0.000 0.451 186 V N 2.835 122.746 119.914 -0.005 0.000 2.588 186 V HA 0.575 4.695 4.120 0.000 0.000 0.304 186 V C -0.255 175.915 176.094 0.126 0.000 1.042 186 V CA -0.782 61.546 62.300 0.046 0.000 0.877 186 V CB 1.804 33.643 31.823 0.027 0.000 0.996 186 V HN 1.000 nan 8.190 nan 0.000 0.425 187 E N 2.454 122.758 120.200 0.173 0.000 2.207 187 E HA 0.523 4.873 4.350 0.000 0.000 0.270 187 E C -1.707 175.112 176.600 0.365 0.000 0.927 187 E CA -0.626 55.931 56.400 0.261 0.000 0.799 187 E CB 2.673 32.476 29.700 0.171 0.000 1.172 187 E HN 0.655 nan 8.360 nan 0.000 0.404 188 W N 1.740 123.183 121.300 0.239 0.000 3.042 188 W HA 0.389 5.049 4.660 -0.000 0.000 0.337 188 W C -1.364 175.303 176.519 0.247 0.000 1.086 188 W CA -0.193 57.289 57.345 0.227 0.000 1.236 188 W CB 1.579 31.195 29.460 0.261 0.000 1.381 188 W HN 0.284 nan 8.180 nan 0.000 0.472 189 S N 2.576 117.986 115.700 -0.483 0.000 2.532 189 S HA 0.180 4.650 4.470 0.000 0.000 0.301 189 S C 0.719 174.706 174.600 -1.021 0.000 1.083 189 S CA -0.453 57.462 58.200 -0.475 0.000 1.025 189 S CB 1.903 64.950 63.200 -0.256 0.000 1.056 189 S HN 0.545 nan 8.310 nan 0.000 0.494 190 S N 1.920 117.266 115.700 -0.589 0.000 2.423 190 S HA -0.212 4.258 4.470 0.000 0.000 0.238 190 S C 1.841 176.210 174.600 -0.386 0.000 1.028 190 S CA 1.599 59.529 58.200 -0.449 0.000 1.000 190 S CB -0.456 62.697 63.200 -0.078 0.000 0.797 190 S HN 0.766 nan 8.310 nan 0.000 0.487 191 A N 1.221 123.840 122.820 -0.335 0.000 1.835 191 A HA -0.003 4.317 4.320 0.000 0.000 0.215 191 A C 1.140 178.571 177.584 -0.255 0.000 1.199 191 A CA 0.956 52.860 52.037 -0.222 0.000 0.615 191 A CB -0.775 18.125 19.000 -0.166 0.000 0.838 191 A HN 0.720 nan 8.150 nan 0.000 0.444 192 E N 0.000 119.983 120.200 -0.361 0.000 2.725 192 E HA 0.000 4.350 4.350 0.000 0.000 0.291 192 E CA 0.000 56.224 56.400 -0.293 0.000 0.976 192 E CB 0.000 29.503 29.700 -0.329 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440