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 2ofi_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRCDWVSQDP LYIAYHDNEW GVPETDSRKL FEXICLEGQQ AGLSWITVLK DATA SEQUENCE KRENYRACFH QFDPIRIAAX QEEDVERLLQ NTGIIRHRGK IQAIISNARA DATA SEQUENCE WLAXEQNGES FADFVWSFVD GQPQITQAAS LDKIPTSTPA SDALAKALKK DATA SEQUENCE RGFKFVGTTI CYSFXQACGL VNDHITGCFC HPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.064 176.000 0.107 0.000 1.003 2 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 2 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 3 R N -0.032 120.444 120.500 -0.041 0.000 2.930 3 R HA 0.862 5.201 4.340 -0.001 0.000 0.257 3 R C -0.320 175.785 176.300 -0.325 0.000 1.107 3 R CA -0.686 55.307 56.100 -0.178 0.000 0.999 3 R CB 1.825 31.855 30.300 -0.450 0.000 1.209 3 R HN 0.822 nan 8.270 nan 0.000 0.486 4 C N 1.411 120.400 119.300 -0.519 0.000 2.741 4 C HA -0.033 4.427 4.460 -0.001 0.000 0.403 4 C C 1.599 176.158 174.990 -0.718 0.000 1.282 4 C CA -0.131 58.536 59.018 -0.585 0.000 2.053 4 C CB -0.084 27.112 27.740 -0.906 0.000 2.731 4 C HN 0.762 nan 8.230 nan 0.000 0.680 5 D N 0.930 121.065 120.400 -0.441 0.000 2.178 5 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 5 D C 1.849 178.002 176.300 -0.246 0.000 0.980 5 D CA 1.291 55.142 54.000 -0.249 0.000 0.842 5 D CB -0.166 40.602 40.800 -0.054 0.000 0.948 5 D HN 0.895 nan 8.370 nan 0.000 0.472 6 W N 1.165 122.345 121.300 -0.200 0.000 3.180 6 W HA 0.197 4.856 4.660 -0.001 0.000 0.254 6 W C -0.129 176.170 176.519 -0.367 0.000 1.318 6 W CA -0.227 56.996 57.345 -0.204 0.000 1.608 6 W CB -0.609 28.742 29.460 -0.181 0.000 1.124 6 W HN -0.320 nan 8.180 nan 0.000 0.694 7 V N 3.697 123.159 119.914 -0.755 0.000 2.488 7 V HA 0.065 4.185 4.120 -0.001 0.000 0.277 7 V C 1.165 177.012 176.094 -0.412 0.000 1.046 7 V CA -0.139 61.644 62.300 -0.862 0.000 0.986 7 V CB 0.697 31.908 31.823 -1.021 0.000 0.989 7 V HN 0.159 nan 8.190 nan 0.000 0.475 8 S N 4.624 120.190 115.700 -0.223 0.000 2.632 8 S HA 0.210 4.679 4.470 -0.001 0.000 0.267 8 S C 0.683 175.280 174.600 -0.005 0.000 1.193 8 S CA -0.511 57.696 58.200 0.013 0.000 1.003 8 S CB 0.722 64.046 63.200 0.207 0.000 1.073 8 S HN 0.631 nan 8.310 nan 0.000 0.553 9 Q N 0.395 120.214 119.800 0.032 0.000 2.444 9 Q HA 0.112 4.452 4.340 -0.001 0.000 0.206 9 Q C -0.305 175.735 176.000 0.066 0.000 0.948 9 Q CA 0.176 55.994 55.803 0.026 0.000 0.946 9 Q CB -0.472 28.276 28.738 0.017 0.000 1.027 9 Q HN 0.689 nan 8.270 nan 0.000 0.513 10 D N 1.628 122.102 120.400 0.122 0.000 2.401 10 D HA 0.019 4.659 4.640 -0.001 0.000 0.254 10 D C -1.794 174.599 176.300 0.154 0.000 1.192 10 D CA -1.899 52.181 54.000 0.134 0.000 0.885 10 D CB 1.525 42.424 40.800 0.165 0.000 1.147 10 D HN -0.095 nan 8.370 nan 0.000 0.478 11 P HA -0.090 nan 4.420 nan 0.000 0.220 11 P C 1.540 178.940 177.300 0.167 0.000 1.148 11 P CA 0.347 63.520 63.100 0.120 0.000 0.803 11 P CB 0.208 31.959 31.700 0.085 0.000 0.782 12 L N -1.875 119.447 121.223 0.164 0.000 2.046 12 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 12 L C 2.335 179.397 176.870 0.320 0.000 1.077 12 L CA 1.805 56.755 54.840 0.183 0.000 0.747 12 L CB -1.084 41.032 42.059 0.096 0.000 0.896 12 L HN -0.096 nan 8.230 nan 0.000 0.432 13 Y N 0.107 120.514 120.300 0.177 0.000 2.263 13 Y HA -0.127 4.423 4.550 -0.001 0.000 0.292 13 Y C 2.376 178.472 175.900 0.327 0.000 1.130 13 Y CA 1.275 59.540 58.100 0.276 0.000 1.179 13 Y CB -0.309 38.276 38.460 0.209 0.000 0.998 13 Y HN 0.207 nan 8.280 nan 0.000 0.532 14 I N -0.491 120.290 120.570 0.351 0.000 2.179 14 I HA -0.337 3.833 4.170 -0.001 0.000 0.242 14 I C 2.599 178.904 176.117 0.313 0.000 1.088 14 I CA 1.315 62.751 61.300 0.225 0.000 1.357 14 I CB -0.667 37.411 38.000 0.130 0.000 1.051 14 I HN 0.139 nan 8.210 nan 0.000 0.409 15 A N 0.072 123.072 122.820 0.300 0.000 1.902 15 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 15 A C 2.298 180.082 177.584 0.332 0.000 1.181 15 A CA 1.569 53.773 52.037 0.277 0.000 0.623 15 A CB -1.089 18.047 19.000 0.227 0.000 0.818 15 A HN 0.554 nan 8.150 nan 0.000 0.443 16 Y N -0.149 120.352 120.300 0.335 0.000 2.128 16 Y HA -0.310 4.239 4.550 -0.001 0.000 0.284 16 Y C 2.535 178.705 175.900 0.450 0.000 1.154 16 Y CA 2.440 60.779 58.100 0.398 0.000 1.149 16 Y CB -0.473 38.294 38.460 0.510 0.000 0.976 16 Y HN 0.602 nan 8.280 nan 0.000 0.505 17 H N -0.166 119.100 119.070 0.328 0.000 2.319 17 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 17 H C 1.279 176.714 175.328 0.179 0.000 1.092 17 H CA 2.168 58.342 56.048 0.210 0.000 1.302 17 H CB -0.212 29.544 29.762 -0.011 0.000 1.373 17 H HN 0.412 nan 8.280 nan 0.000 0.497 18 D N 0.007 120.518 120.400 0.185 0.000 2.183 18 D HA -0.080 4.560 4.640 -0.001 0.000 0.203 18 D C 1.542 177.852 176.300 0.017 0.000 0.969 18 D CA 0.787 54.852 54.000 0.109 0.000 0.842 18 D CB -0.065 40.938 40.800 0.339 0.000 0.957 18 D HN 0.422 nan 8.370 nan 0.000 0.484 19 N N -0.341 118.393 118.700 0.057 0.000 2.294 19 N HA 0.069 4.809 4.740 -0.001 0.000 0.186 19 N C 1.032 176.544 175.510 0.003 0.000 1.107 19 N CA 0.263 53.339 53.050 0.043 0.000 0.884 19 N CB 0.961 39.503 38.487 0.092 0.000 1.030 19 N HN 0.282 nan 8.380 nan 0.000 0.482 20 E N -0.965 119.201 120.200 -0.058 0.000 2.444 20 E HA 0.055 4.404 4.350 -0.001 0.000 0.203 20 E C -0.321 176.179 176.600 -0.167 0.000 0.847 20 E CA -0.415 55.921 56.400 -0.107 0.000 1.142 20 E CB 0.493 30.126 29.700 -0.110 0.000 1.125 20 E HN 0.084 nan 8.360 nan 0.000 0.521 21 W N 2.369 123.364 121.300 -0.509 0.000 2.308 21 W HA 0.248 4.907 4.660 -0.001 0.000 0.324 21 W C 1.170 177.551 176.519 -0.229 0.000 1.387 21 W CA 2.011 59.104 57.345 -0.421 0.000 1.250 21 W CB 0.516 29.775 29.460 -0.335 0.000 1.257 21 W HN 0.388 nan 8.180 nan 0.000 0.554 22 G N 2.946 111.312 108.800 -0.724 0.000 2.179 22 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 22 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 22 G C -0.398 174.342 174.900 -0.268 0.000 0.977 22 G CA 0.006 44.714 45.100 -0.654 0.000 0.641 22 G HN 0.621 nan 8.290 nan 0.000 0.533 23 V N 2.327 122.132 119.914 -0.181 0.000 2.432 23 V HA 0.387 4.506 4.120 -0.001 0.000 0.271 23 V C -1.533 174.519 176.094 -0.070 0.000 1.046 23 V CA -1.460 60.783 62.300 -0.095 0.000 0.945 23 V CB 1.350 33.137 31.823 -0.060 0.000 0.992 23 V HN 0.097 nan 8.190 nan 0.000 0.471 24 P HA 0.062 nan 4.420 nan 0.000 0.260 24 P C -0.484 176.875 177.300 0.098 0.000 1.185 24 P CA 0.292 63.462 63.100 0.118 0.000 0.763 24 P CB 0.391 32.117 31.700 0.045 0.000 0.776 25 E N 2.357 122.681 120.200 0.207 0.000 2.151 25 E HA 0.308 4.658 4.350 -0.001 0.000 0.275 25 E C 0.278 177.054 176.600 0.293 0.000 0.936 25 E CA -0.417 56.085 56.400 0.169 0.000 0.777 25 E CB 0.472 30.243 29.700 0.118 0.000 1.108 25 E HN 0.355 nan 8.360 nan 0.000 0.401 26 T N 0.063 114.700 114.554 0.139 0.000 3.040 26 T HA 0.213 4.563 4.350 -0.001 0.000 0.266 26 T C 0.142 174.946 174.700 0.174 0.000 1.005 26 T CA -0.402 61.752 62.100 0.089 0.000 0.906 26 T CB -0.119 68.656 68.868 -0.155 0.000 1.082 26 T HN 0.367 nan 8.240 nan 0.000 0.531 27 D N 0.925 121.451 120.400 0.211 0.000 2.277 27 D HA 0.420 5.060 4.640 -0.001 0.000 0.249 27 D C 1.126 177.649 176.300 0.372 0.000 1.134 27 D CA -0.231 53.915 54.000 0.244 0.000 0.863 27 D CB 1.386 42.307 40.800 0.201 0.000 1.143 27 D HN -0.041 nan 8.370 nan 0.000 0.458 28 S N 3.295 119.263 115.700 0.447 0.000 2.370 28 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 28 S C 1.811 176.863 174.600 0.753 0.000 1.033 28 S CA 0.791 59.416 58.200 0.707 0.000 1.011 28 S CB -0.130 63.528 63.200 0.762 0.000 0.852 28 S HN 0.567 nan 8.310 nan 0.000 0.457 29 R N 1.238 122.039 120.500 0.502 0.000 2.092 29 R HA -0.027 4.312 4.340 -0.001 0.000 0.231 29 R C 2.066 178.538 176.300 0.287 0.000 1.119 29 R CA 1.243 57.508 56.100 0.275 0.000 0.970 29 R CB -0.081 30.312 30.300 0.154 0.000 0.864 29 R HN 0.302 nan 8.270 nan 0.000 0.440 30 K N 0.270 120.835 120.400 0.275 0.000 2.057 30 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 30 K C 2.123 178.878 176.600 0.259 0.000 1.049 30 K CA 1.308 57.723 56.287 0.214 0.000 0.931 30 K CB -0.117 32.496 32.500 0.188 0.000 0.714 30 K HN 0.193 nan 8.250 nan 0.000 0.440 31 L N 0.035 121.511 121.223 0.422 0.000 2.046 31 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 31 L C 2.365 179.618 176.870 0.639 0.000 1.077 31 L CA 0.982 56.184 54.840 0.603 0.000 0.747 31 L CB -0.434 42.070 42.059 0.742 0.000 0.896 31 L HN 0.115 nan 8.230 nan 0.000 0.432 32 F N 1.168 121.338 119.950 0.367 0.000 2.069 32 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 32 F C 1.805 177.544 175.800 -0.102 0.000 1.113 32 F CA 0.994 58.976 58.000 -0.030 0.000 1.214 32 F CB -0.311 38.408 39.000 -0.468 0.000 0.978 32 F HN 0.084 nan 8.300 nan 0.000 0.474 36 C N 1.016 120.079 119.300 -0.396 0.000 2.453 36 C HA 0.010 4.470 4.460 -0.001 0.000 0.277 36 C C 2.511 177.302 174.990 -0.332 0.000 1.262 36 C CA 1.342 60.124 59.018 -0.393 0.000 1.718 36 C CB -1.087 26.317 27.740 -0.561 0.000 2.031 36 C HN 0.477 nan 8.230 nan 0.000 0.480 37 L N 0.552 121.563 121.223 -0.353 0.000 2.093 37 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 37 L C 2.747 179.623 176.870 0.009 0.000 1.085 37 L CA 1.243 55.925 54.840 -0.263 0.000 0.755 37 L CB -0.700 41.264 42.059 -0.158 0.000 0.904 37 L HN 0.370 nan 8.230 nan 0.000 0.435 38 E N 0.234 120.462 120.200 0.047 0.000 2.110 38 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 38 E C 2.180 178.803 176.600 0.038 0.000 0.988 38 E CA 1.366 57.807 56.400 0.069 0.000 0.804 38 E CB -0.370 29.332 29.700 0.004 0.000 0.745 38 E HN 0.521 nan 8.360 nan 0.000 0.458 39 G N 1.287 110.078 108.800 -0.016 0.000 2.422 39 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 39 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 39 G C 1.485 176.356 174.900 -0.047 0.000 1.140 39 G CA 0.260 45.387 45.100 0.046 0.000 0.775 39 G HN 0.134 nan 8.290 nan 0.000 0.545 40 Q N 0.011 119.710 119.800 -0.169 0.000 2.291 40 Q HA -0.046 4.294 4.340 -0.001 0.000 0.205 40 Q C 2.326 178.256 176.000 -0.116 0.000 0.970 40 Q CA 0.650 56.309 55.803 -0.239 0.000 0.876 40 Q CB -0.276 28.230 28.738 -0.387 0.000 0.935 40 Q HN 0.608 nan 8.270 nan 0.000 0.455 41 Q N 0.628 120.424 119.800 -0.006 0.000 2.436 41 Q HA 0.027 4.367 4.340 -0.001 0.000 0.209 41 Q C -0.239 175.803 176.000 0.070 0.000 0.965 41 Q CA 0.189 56.034 55.803 0.070 0.000 0.910 41 Q CB 0.027 28.907 28.738 0.237 0.000 0.980 41 Q HN 0.208 nan 8.270 nan 0.000 0.491 42 A N 0.084 122.954 122.820 0.083 0.000 2.561 42 A HA 0.303 4.622 4.320 -0.001 0.000 0.251 42 A C 1.221 178.865 177.584 0.100 0.000 1.062 42 A CA 0.931 53.041 52.037 0.120 0.000 0.761 42 A CB -0.662 18.481 19.000 0.239 0.000 0.986 42 A HN 0.636 nan 8.150 nan 0.000 0.510 43 G N 1.184 110.036 108.800 0.087 0.000 2.179 43 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 43 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 43 G C 0.075 175.015 174.900 0.067 0.000 0.977 43 G CA 0.656 45.803 45.100 0.080 0.000 0.641 43 G HN 0.883 nan 8.290 nan 0.000 0.533 44 L N 0.058 121.319 121.223 0.062 0.000 2.256 44 L HA 0.699 5.039 4.340 -0.001 0.000 0.261 44 L C 0.561 177.465 176.870 0.057 0.000 1.022 44 L CA -1.085 53.782 54.840 0.047 0.000 0.828 44 L CB 1.879 43.953 42.059 0.024 0.000 1.374 44 L HN 0.068 nan 8.230 nan 0.000 0.436 45 S N -0.265 115.460 115.700 0.042 0.000 2.580 45 S HA 0.020 4.490 4.470 -0.001 0.000 0.274 45 S C 0.539 175.171 174.600 0.054 0.000 1.329 45 S CA -0.493 57.746 58.200 0.066 0.000 1.036 45 S CB 0.962 64.191 63.200 0.049 0.000 0.919 45 S HN 0.765 nan 8.310 nan 0.000 0.515 46 W N 3.393 124.637 121.300 -0.094 0.000 2.342 46 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 46 W C 1.507 177.851 176.519 -0.291 0.000 1.213 46 W CA 0.903 58.142 57.345 -0.177 0.000 1.251 46 W CB -0.184 29.174 29.460 -0.171 0.000 1.136 46 W HN 0.696 nan 8.180 nan 0.000 0.526 47 I N 1.992 122.291 120.570 -0.451 0.000 2.264 47 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 47 I C 2.314 178.117 176.117 -0.523 0.000 1.111 47 I CA 2.370 63.255 61.300 -0.692 0.000 1.382 47 I CB -0.867 36.857 38.000 -0.459 0.000 1.060 47 I HN -0.162 nan 8.210 nan 0.000 0.418 48 T N -0.165 114.191 114.554 -0.330 0.000 2.665 48 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 48 T C 2.006 176.519 174.700 -0.312 0.000 1.035 48 T CA 2.026 63.983 62.100 -0.239 0.000 1.151 48 T CB -0.534 68.256 68.868 -0.130 0.000 0.862 48 T HN 0.238 nan 8.240 nan 0.000 0.438 49 V N 1.186 120.813 119.914 -0.478 0.000 2.358 49 V HA -0.066 4.053 4.120 -0.001 0.000 0.246 49 V C 2.378 178.031 176.094 -0.736 0.000 1.047 49 V CA 1.172 63.130 62.300 -0.569 0.000 1.035 49 V CB -0.679 30.709 31.823 -0.724 0.000 0.658 49 V HN 0.305 nan 8.190 nan 0.000 0.452 50 L N 0.397 120.922 121.223 -1.163 0.000 2.042 50 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 50 L C 2.376 178.976 176.870 -0.449 0.000 1.076 50 L CA 1.989 56.275 54.840 -0.924 0.000 0.749 50 L CB -0.701 40.705 42.059 -1.088 0.000 0.893 50 L HN 0.220 nan 8.230 nan 0.000 0.432 51 K N -0.586 119.585 120.400 -0.382 0.000 2.209 51 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 51 K C 1.658 178.188 176.600 -0.116 0.000 1.048 51 K CA 1.361 57.529 56.287 -0.199 0.000 0.940 51 K CB -0.080 32.319 32.500 -0.168 0.000 0.729 51 K HN 0.339 nan 8.250 nan 0.000 0.451 52 K N 0.263 120.601 120.400 -0.104 0.000 2.404 52 K HA 0.045 4.365 4.320 -0.001 0.000 0.194 52 K C 1.644 178.335 176.600 0.151 0.000 1.023 52 K CA -0.088 56.214 56.287 0.026 0.000 1.094 52 K CB 0.320 32.880 32.500 0.100 0.000 0.841 52 K HN 0.052 nan 8.250 nan 0.000 0.523 53 R N 1.539 122.063 120.500 0.041 0.000 2.096 53 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 53 R C 1.393 177.804 176.300 0.186 0.000 1.127 53 R CA 1.403 57.568 56.100 0.109 0.000 0.968 53 R CB 0.179 30.462 30.300 -0.029 0.000 0.861 53 R HN 0.059 nan 8.270 nan 0.000 0.440 54 E N 0.650 120.914 120.200 0.107 0.000 2.110 54 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 54 E C 1.581 178.234 176.600 0.089 0.000 0.988 54 E CA 1.390 57.851 56.400 0.102 0.000 0.804 54 E CB -0.400 29.336 29.700 0.060 0.000 0.745 54 E HN 0.576 nan 8.360 nan 0.000 0.458 55 N N -0.238 118.494 118.700 0.054 0.000 2.120 55 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 55 N C 1.852 177.344 175.510 -0.030 0.000 1.024 55 N CA 0.858 53.889 53.050 -0.032 0.000 0.852 55 N CB -0.277 38.144 38.487 -0.110 0.000 1.003 55 N HN 0.150 nan 8.380 nan 0.000 0.424 56 Y N 1.395 121.759 120.300 0.107 0.000 2.128 56 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 56 Y C 2.441 178.466 175.900 0.209 0.000 1.154 56 Y CA 1.279 59.529 58.100 0.251 0.000 1.149 56 Y CB -0.023 38.628 38.460 0.319 0.000 0.976 56 Y HN -0.022 nan 8.280 nan 0.000 0.505 57 R N -0.478 120.259 120.500 0.395 0.000 2.120 57 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 57 R C 2.451 178.786 176.300 0.057 0.000 1.123 57 R CA 1.081 57.348 56.100 0.278 0.000 0.975 57 R CB -0.513 29.963 30.300 0.294 0.000 0.866 57 R HN 0.329 nan 8.270 nan 0.000 0.446 58 A N 0.384 123.208 122.820 0.006 0.000 1.872 58 A HA -0.136 4.184 4.320 -0.001 0.000 0.214 58 A C 2.290 179.723 177.584 -0.252 0.000 1.187 58 A CA 1.183 53.168 52.037 -0.086 0.000 0.614 58 A CB -0.710 18.247 19.000 -0.071 0.000 0.826 58 A HN 0.430 nan 8.150 nan 0.000 0.442 59 C N -1.984 117.122 119.300 -0.324 0.000 2.435 59 C HA 0.044 4.504 4.460 -0.001 0.000 0.279 59 C C 1.396 175.758 174.990 -1.047 0.000 1.321 59 C CA 0.367 59.001 59.018 -0.640 0.000 1.752 59 C CB -1.453 25.861 27.740 -0.710 0.000 1.959 59 C HN 0.548 nan 8.230 nan 0.000 0.500 60 F N -0.672 118.932 119.950 -0.576 0.000 2.850 60 F HA 0.243 4.770 4.527 -0.000 0.000 0.306 60 F C 0.686 176.158 175.800 -0.547 0.000 1.162 60 F CA -0.274 57.329 58.000 -0.662 0.000 1.327 60 F CB -1.213 37.319 39.000 -0.781 0.000 0.953 60 F HN 0.340 nan 8.300 nan 0.000 0.507 61 H N -0.916 118.078 119.070 -0.126 0.000 2.826 61 H HA -0.239 4.317 4.556 -0.001 0.000 0.306 61 H C 0.520 175.839 175.328 -0.015 0.000 1.235 61 H CA 0.216 56.225 56.048 -0.066 0.000 1.150 61 H CB -1.908 27.818 29.762 -0.059 0.000 1.409 61 H HN 0.265 nan 8.280 nan 0.000 0.420 62 Q N -2.627 117.212 119.800 0.066 0.000 2.461 62 Q HA -0.248 4.091 4.340 -0.001 0.000 0.264 62 Q C 0.180 176.365 176.000 0.308 0.000 1.085 62 Q CA 1.394 57.311 55.803 0.191 0.000 1.006 62 Q CB -2.055 26.782 28.738 0.164 0.000 1.437 62 Q HN 0.732 nan 8.270 nan 0.000 0.514 63 F N -1.731 118.332 119.950 0.187 0.000 3.093 63 F HA -0.248 4.279 4.527 -0.000 0.000 0.287 63 F C 0.565 176.447 175.800 0.138 0.000 0.882 63 F CA 1.039 59.172 58.000 0.221 0.000 1.063 63 F CB -0.952 38.147 39.000 0.166 0.000 1.097 63 F HN 0.325 nan 8.300 nan 0.000 0.604 64 D N 1.226 121.709 120.400 0.138 0.000 2.338 64 D HA 0.159 4.798 4.640 -0.001 0.000 0.255 64 D C -1.523 174.719 176.300 -0.096 0.000 1.237 64 D CA -1.904 52.095 54.000 -0.002 0.000 0.883 64 D CB 1.350 42.170 40.800 0.034 0.000 1.087 64 D HN -0.005 nan 8.370 nan 0.000 0.485 65 P HA -0.076 nan 4.420 nan 0.000 0.218 65 P C 1.671 178.875 177.300 -0.160 0.000 1.149 65 P CA 0.423 63.258 63.100 -0.442 0.000 0.817 65 P CB 0.388 31.562 31.700 -0.877 0.000 0.785 66 I N -0.651 119.863 120.570 -0.092 0.000 2.226 66 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 66 I C 2.274 178.362 176.117 -0.048 0.000 1.100 66 I CA 1.638 62.916 61.300 -0.037 0.000 1.374 66 I CB -0.940 37.054 38.000 -0.011 0.000 1.057 66 I HN 0.044 nan 8.210 nan 0.000 0.413 67 R N 0.485 120.947 120.500 -0.063 0.000 2.075 67 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 67 R C 2.304 178.577 176.300 -0.044 0.000 1.126 67 R CA 1.090 57.111 56.100 -0.132 0.000 0.963 67 R CB -0.299 29.870 30.300 -0.217 0.000 0.858 67 R HN 0.350 nan 8.270 nan 0.000 0.435 68 I N 0.847 121.459 120.570 0.070 0.000 2.179 68 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 68 I C 2.545 178.713 176.117 0.085 0.000 1.088 68 I CA 1.306 62.701 61.300 0.158 0.000 1.357 68 I CB -0.443 37.671 38.000 0.190 0.000 1.051 68 I HN 0.127 nan 8.210 nan 0.000 0.409 69 A N 0.777 123.612 122.820 0.025 0.000 2.070 69 A HA 0.082 4.402 4.320 -0.001 0.000 0.220 69 A C 1.569 179.158 177.584 0.007 0.000 1.159 69 A CA 1.209 53.252 52.037 0.011 0.000 0.656 69 A CB -0.658 18.336 19.000 -0.010 0.000 0.800 69 A HN 0.393 nan 8.150 nan 0.000 0.453 73 E N 0.744 120.950 120.200 0.011 0.000 2.130 73 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 73 E C 1.710 178.312 176.600 0.002 0.000 0.998 73 E CA 2.769 59.175 56.400 0.011 0.000 0.806 73 E CB -0.821 28.884 29.700 0.009 0.000 0.738 73 E HN 0.678 nan 8.360 nan 0.000 0.459 74 E N 1.392 121.589 120.200 -0.004 0.000 2.153 74 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 74 E C 1.941 178.528 176.600 -0.022 0.000 0.988 74 E CA 1.331 57.723 56.400 -0.013 0.000 0.811 74 E CB -0.634 29.057 29.700 -0.015 0.000 0.746 74 E HN 0.729 nan 8.360 nan 0.000 0.466 75 D N 0.008 120.396 120.400 -0.021 0.000 2.149 75 D HA -0.080 4.560 4.640 -0.001 0.000 0.201 75 D C 2.160 178.432 176.300 -0.047 0.000 0.972 75 D CA 1.366 55.341 54.000 -0.042 0.000 0.835 75 D CB 0.052 40.832 40.800 -0.033 0.000 0.966 75 D HN 0.343 nan 8.370 nan 0.000 0.476 76 V N 2.073 121.981 119.914 -0.011 0.000 2.295 76 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 76 V C 2.412 178.503 176.094 -0.006 0.000 1.049 76 V CA 1.544 63.850 62.300 0.009 0.000 1.024 76 V CB -0.327 31.517 31.823 0.036 0.000 0.648 76 V HN 0.093 nan 8.190 nan 0.000 0.447 77 E N -0.013 120.181 120.200 -0.010 0.000 2.110 77 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 77 E C 2.236 178.818 176.600 -0.030 0.000 0.988 77 E CA 1.112 57.504 56.400 -0.015 0.000 0.804 77 E CB -0.380 29.314 29.700 -0.011 0.000 0.745 77 E HN 0.553 nan 8.360 nan 0.000 0.458 78 R N 0.822 121.296 120.500 -0.044 0.000 2.080 78 R HA -0.095 4.244 4.340 -0.001 0.000 0.236 78 R C 2.547 178.798 176.300 -0.082 0.000 1.137 78 R CA 1.150 57.212 56.100 -0.062 0.000 0.943 78 R CB -0.336 29.920 30.300 -0.074 0.000 0.846 78 R HN 0.127 nan 8.270 nan 0.000 0.431 79 L N 0.800 121.962 121.223 -0.102 0.000 2.131 79 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 79 L C 2.349 179.177 176.870 -0.070 0.000 1.092 79 L CA 0.863 55.628 54.840 -0.127 0.000 0.759 79 L CB -0.300 41.665 42.059 -0.158 0.000 0.903 79 L HN 0.311 nan 8.230 nan 0.000 0.435 80 L N -0.515 120.686 121.223 -0.036 0.000 2.450 80 L HA -0.185 4.155 4.340 -0.001 0.000 0.224 80 L C 2.133 178.986 176.870 -0.029 0.000 1.149 80 L CA 0.657 55.486 54.840 -0.017 0.000 0.816 80 L CB -0.199 41.856 42.059 -0.007 0.000 0.932 80 L HN 0.385 nan 8.230 nan 0.000 0.449 81 Q N -1.221 118.553 119.800 -0.045 0.000 2.282 81 Q HA 0.092 4.431 4.340 -0.001 0.000 0.206 81 Q C 0.185 176.150 176.000 -0.058 0.000 0.878 81 Q CA 0.110 55.886 55.803 -0.045 0.000 0.944 81 Q CB 0.035 28.747 28.738 -0.043 0.000 1.100 81 Q HN 0.447 nan 8.270 nan 0.000 0.509 82 N N 1.023 119.677 118.700 -0.078 0.000 2.420 82 N HA 0.028 4.768 4.740 -0.001 0.000 0.249 82 N C 0.977 176.431 175.510 -0.094 0.000 1.033 82 N CA 0.067 53.057 53.050 -0.100 0.000 0.944 82 N CB 0.868 39.267 38.487 -0.146 0.000 1.113 82 N HN -0.034 nan 8.380 nan 0.000 0.502 83 T N -0.056 114.451 114.554 -0.077 0.000 3.118 83 T HA 0.031 4.380 4.350 -0.001 0.000 0.260 83 T C 1.650 176.302 174.700 -0.080 0.000 1.139 83 T CA 0.399 62.460 62.100 -0.065 0.000 1.085 83 T CB -0.026 68.813 68.868 -0.048 0.000 0.934 83 T HN 0.477 nan 8.240 nan 0.000 0.518 84 G N 1.523 110.257 108.800 -0.110 0.000 2.650 84 G HA2 0.349 4.309 3.960 -0.001 0.000 0.214 84 G HA3 0.349 4.309 3.960 -0.001 0.000 0.214 84 G C 0.675 175.461 174.900 -0.191 0.000 1.136 84 G CA 0.317 45.341 45.100 -0.127 0.000 0.789 84 G HN 0.783 nan 8.290 nan 0.000 0.536 85 I N -3.246 117.185 120.570 -0.232 0.000 3.617 85 I HA 0.637 4.806 4.170 -0.001 0.000 0.283 85 I C -0.614 175.442 176.117 -0.101 0.000 1.160 85 I CA -1.726 59.355 61.300 -0.365 0.000 1.084 85 I CB 1.506 39.134 38.000 -0.620 0.000 1.365 85 I HN -0.287 nan 8.210 nan 0.000 0.494 86 I N 1.483 122.071 120.570 0.030 0.000 2.315 86 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 86 I C -0.002 176.160 176.117 0.074 0.000 1.006 86 I CA -0.252 61.094 61.300 0.077 0.000 1.265 86 I CB 0.892 38.961 38.000 0.114 0.000 1.387 86 I HN 0.433 nan 8.210 nan 0.000 0.475 87 R N 5.251 125.786 120.500 0.059 0.000 3.235 87 R HA 0.195 4.535 4.340 -0.001 0.000 0.232 87 R C -0.511 175.849 176.300 0.100 0.000 1.475 87 R CA -0.248 55.883 56.100 0.052 0.000 1.405 87 R CB -0.284 30.023 30.300 0.011 0.000 1.266 87 R HN 0.466 nan 8.270 nan 0.000 0.650 88 H N 2.051 121.120 119.070 -0.002 0.000 3.013 88 H HA 0.142 4.698 4.556 -0.001 0.000 0.326 88 H C 0.371 175.692 175.328 -0.011 0.000 0.973 88 H CA -0.677 55.368 56.048 -0.005 0.000 1.369 88 H CB 0.812 30.560 29.762 -0.023 0.000 1.598 88 H HN 0.316 nan 8.280 nan 0.000 0.518 89 R N 2.626 123.187 120.500 0.101 0.000 2.091 89 R HA -0.109 4.230 4.340 -0.001 0.000 0.238 89 R C 1.724 178.133 176.300 0.182 0.000 1.136 89 R CA 1.987 58.152 56.100 0.109 0.000 0.959 89 R CB -0.381 29.945 30.300 0.043 0.000 0.856 89 R HN 0.739 nan 8.270 nan 0.000 0.437 90 G N 0.626 109.615 108.800 0.313 0.000 2.418 90 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 90 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 90 G C 1.245 176.155 174.900 0.017 0.000 1.158 90 G CA 0.756 46.048 45.100 0.321 0.000 0.771 90 G HN 0.320 nan 8.290 nan 0.000 0.545 91 K N -0.238 120.008 120.400 -0.257 0.000 2.097 91 K HA 0.103 4.423 4.320 -0.001 0.000 0.205 91 K C 2.441 178.885 176.600 -0.260 0.000 1.050 91 K CA 0.667 56.524 56.287 -0.716 0.000 0.938 91 K CB -0.179 31.824 32.500 -0.829 0.000 0.718 91 K HN 0.322 nan 8.250 nan 0.000 0.442 92 I N 1.367 121.920 120.570 -0.028 0.000 2.179 92 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 92 I C 2.364 178.533 176.117 0.087 0.000 1.088 92 I CA 1.404 62.767 61.300 0.106 0.000 1.357 92 I CB -0.229 37.881 38.000 0.183 0.000 1.051 92 I HN 0.198 nan 8.210 nan 0.000 0.409 93 Q N 0.480 120.325 119.800 0.074 0.000 2.170 93 Q HA -0.188 4.151 4.340 -0.001 0.000 0.203 93 Q C 2.427 178.464 176.000 0.061 0.000 0.976 93 Q CA 1.566 57.417 55.803 0.081 0.000 0.858 93 Q CB -0.269 28.524 28.738 0.092 0.000 0.907 93 Q HN 0.597 nan 8.270 nan 0.000 0.433 94 A N 0.863 123.696 122.820 0.022 0.000 1.933 94 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 94 A C 1.991 179.577 177.584 0.003 0.000 1.175 94 A CA 1.051 53.114 52.037 0.043 0.000 0.628 94 A CB -0.536 18.474 19.000 0.017 0.000 0.814 94 A HN 0.310 nan 8.150 nan 0.000 0.444 95 I N -0.419 120.105 120.570 -0.076 0.000 2.226 95 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 95 I C 2.248 178.402 176.117 0.063 0.000 1.100 95 I CA 1.269 62.510 61.300 -0.099 0.000 1.374 95 I CB -0.312 37.442 38.000 -0.409 0.000 1.057 95 I HN 0.316 nan 8.210 nan 0.000 0.413 96 I N -0.031 120.589 120.570 0.083 0.000 2.202 96 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 96 I C 2.634 178.784 176.117 0.054 0.000 1.091 96 I CA 1.164 62.527 61.300 0.105 0.000 1.368 96 I CB -0.368 37.699 38.000 0.112 0.000 1.058 96 I HN 0.108 nan 8.210 nan 0.000 0.410 97 S N 0.707 116.425 115.700 0.031 0.000 2.370 97 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 97 S C 1.713 176.246 174.600 -0.113 0.000 1.033 97 S CA 1.746 59.933 58.200 -0.022 0.000 1.011 97 S CB -0.632 62.571 63.200 0.006 0.000 0.852 97 S HN 0.492 nan 8.310 nan 0.000 0.457 98 N N 1.193 119.853 118.700 -0.065 0.000 2.120 98 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 98 N C 2.021 177.519 175.510 -0.020 0.000 1.024 98 N CA 0.911 53.870 53.050 -0.152 0.000 0.852 98 N CB -0.244 38.360 38.487 0.196 0.000 1.003 98 N HN 0.398 nan 8.380 nan 0.000 0.424 99 A N 1.881 124.789 122.820 0.146 0.000 1.883 99 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 99 A C 2.131 179.641 177.584 -0.124 0.000 1.186 99 A CA 1.235 53.191 52.037 -0.134 0.000 0.624 99 A CB -0.435 18.551 19.000 -0.023 0.000 0.822 99 A HN 0.228 nan 8.150 nan 0.000 0.444 100 R N -0.571 119.880 120.500 -0.082 0.000 2.096 100 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 100 R C 2.472 178.703 176.300 -0.116 0.000 1.127 100 R CA 1.151 57.208 56.100 -0.072 0.000 0.968 100 R CB -0.476 29.791 30.300 -0.055 0.000 0.861 100 R HN 0.520 nan 8.270 nan 0.000 0.440 101 A N 0.415 123.080 122.820 -0.257 0.000 1.902 101 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 101 A C 1.909 179.377 177.584 -0.195 0.000 1.181 101 A CA 1.194 53.002 52.037 -0.382 0.000 0.623 101 A CB -0.849 17.567 19.000 -0.975 0.000 0.818 101 A HN 0.600 nan 8.150 nan 0.000 0.443 102 W N 0.572 121.650 121.300 -0.370 0.000 2.355 102 W HA -0.157 4.503 4.660 -0.001 0.000 0.309 102 W C 1.814 178.242 176.519 -0.152 0.000 1.206 102 W CA 1.889 59.117 57.345 -0.194 0.000 1.284 102 W CB -0.221 28.960 29.460 -0.464 0.000 1.145 102 W HN 0.262 nan 8.180 nan 0.000 0.502 103 L N 0.561 121.891 121.223 0.178 0.000 2.042 103 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 103 L C 2.097 178.945 176.870 -0.038 0.000 1.076 103 L CA 0.754 55.645 54.840 0.083 0.000 0.749 103 L CB -1.666 40.444 42.059 0.085 0.000 0.893 103 L HN 0.016 nan 8.230 nan 0.000 0.432 107 Q N 0.792 120.515 119.800 -0.128 0.000 2.472 107 Q HA 0.064 4.403 4.340 -0.001 0.000 0.208 107 Q C 1.193 177.161 176.000 -0.053 0.000 0.958 107 Q CA 1.481 57.245 55.803 -0.065 0.000 0.932 107 Q CB -0.094 28.622 28.738 -0.036 0.000 1.007 107 Q HN 0.376 nan 8.270 nan 0.000 0.508 108 N N -1.292 117.370 118.700 -0.065 0.000 2.433 108 N HA 0.453 5.193 4.740 -0.001 0.000 0.270 108 N C 0.808 176.294 175.510 -0.041 0.000 1.354 108 N CA 0.295 53.319 53.050 -0.044 0.000 0.889 108 N CB 0.487 38.951 38.487 -0.039 0.000 1.285 108 N HN 0.236 nan 8.380 nan 0.000 0.503 109 G N -0.513 108.260 108.800 -0.046 0.000 2.308 109 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.221 109 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.221 109 G C -0.100 174.780 174.900 -0.034 0.000 1.032 109 G CA 0.037 45.117 45.100 -0.033 0.000 0.623 109 G HN 0.539 nan 8.290 nan 0.000 0.506 110 E N 1.703 121.872 120.200 -0.052 0.000 2.130 110 E HA 0.453 4.803 4.350 -0.001 0.000 0.284 110 E C -0.073 176.492 176.600 -0.058 0.000 1.018 110 E CA 0.080 56.461 56.400 -0.032 0.000 0.817 110 E CB 1.357 31.031 29.700 -0.044 0.000 1.078 110 E HN 0.258 nan 8.360 nan 0.000 0.396 111 S N 3.741 119.442 115.700 0.002 0.000 2.510 111 S HA 0.018 4.487 4.470 -0.001 0.000 0.279 111 S C 0.817 175.501 174.600 0.140 0.000 1.284 111 S CA -0.453 57.762 58.200 0.026 0.000 1.059 111 S CB 0.219 63.464 63.200 0.075 0.000 0.901 111 S HN 0.538 nan 8.310 nan 0.000 0.491 112 F N 5.185 125.104 119.950 -0.051 0.000 2.134 112 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 112 F C 2.258 178.276 175.800 0.362 0.000 1.097 112 F CA 1.848 59.947 58.000 0.164 0.000 1.264 112 F CB -0.882 38.233 39.000 0.191 0.000 1.001 112 F HN 0.779 nan 8.300 nan 0.000 0.479 113 A N -0.003 123.039 122.820 0.370 0.000 1.877 113 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 113 A C 2.022 179.795 177.584 0.313 0.000 1.186 113 A CA 2.038 54.283 52.037 0.347 0.000 0.620 113 A CB -1.069 18.137 19.000 0.344 0.000 0.822 113 A HN 0.414 nan 8.150 nan 0.000 0.443 114 D N -1.093 119.441 120.400 0.224 0.000 2.123 114 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 114 D C 1.603 178.010 176.300 0.177 0.000 0.992 114 D CA 1.374 55.481 54.000 0.179 0.000 0.833 114 D CB -0.472 40.398 40.800 0.118 0.000 0.954 114 D HN 0.491 nan 8.370 nan 0.000 0.455 115 F N 1.766 121.738 119.950 0.037 0.000 2.075 115 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 115 F C 2.259 178.102 175.800 0.071 0.000 1.113 115 F CA 1.767 59.780 58.000 0.021 0.000 1.218 115 F CB -0.553 38.453 39.000 0.009 0.000 0.984 115 F HN -0.067 nan 8.300 nan 0.000 0.472 116 V N -2.089 117.690 119.914 -0.225 0.000 2.427 116 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 116 V C 2.007 177.973 176.094 -0.212 0.000 1.051 116 V CA 1.636 63.734 62.300 -0.336 0.000 1.048 116 V CB -1.712 29.904 31.823 -0.344 0.000 0.666 116 V HN 0.490 nan 8.190 nan 0.000 0.456 117 W N 1.760 123.006 121.300 -0.090 0.000 2.699 117 W HA 0.036 4.696 4.660 -0.001 0.000 0.249 117 W C 2.888 179.334 176.519 -0.122 0.000 1.280 117 W CA 1.492 58.787 57.345 -0.084 0.000 1.345 117 W CB -0.287 29.131 29.460 -0.071 0.000 1.128 117 W HN 0.490 nan 8.180 nan 0.000 0.642 118 S N -0.975 114.689 115.700 -0.061 0.000 2.481 118 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 118 S C 1.323 175.642 174.600 -0.468 0.000 0.996 118 S CA 0.622 58.662 58.200 -0.266 0.000 0.942 118 S CB -0.866 62.099 63.200 -0.391 0.000 0.768 118 S HN 0.210 nan 8.310 nan 0.000 0.520 119 F N 1.924 121.733 119.950 -0.234 0.000 2.797 119 F HA 0.383 4.910 4.527 -0.001 0.000 0.302 119 F C 0.959 176.663 175.800 -0.160 0.000 1.130 119 F CA -0.070 57.800 58.000 -0.217 0.000 1.387 119 F CB 0.307 39.135 39.000 -0.287 0.000 1.107 119 F HN 0.196 nan 8.300 nan 0.000 0.577 120 V N -1.326 118.574 119.914 -0.023 0.000 2.628 120 V HA 0.746 4.866 4.120 -0.001 0.000 0.306 120 V C -0.804 175.306 176.094 0.026 0.000 1.045 120 V CA -0.300 61.999 62.300 -0.003 0.000 0.905 120 V CB 1.205 33.010 31.823 -0.031 0.000 0.997 120 V HN 0.013 nan 8.190 nan 0.000 0.436 121 D N 3.880 124.290 120.400 0.016 0.000 2.412 121 D HA 0.631 5.271 4.640 -0.001 0.000 0.224 121 D C 0.931 177.246 176.300 0.024 0.000 1.093 121 D CA 0.492 54.497 54.000 0.008 0.000 0.850 121 D CB 0.729 41.525 40.800 -0.007 0.000 1.046 121 D HN 2.155 nan 8.370 nan 0.000 0.507 122 G N 1.288 110.106 108.800 0.031 0.000 2.561 122 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.289 122 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.289 122 G C 0.327 175.256 174.900 0.047 0.000 1.169 122 G CA 0.089 45.203 45.100 0.023 0.000 0.980 122 G HN 0.861 nan 8.290 nan 0.000 0.550 123 Q N 1.957 121.772 119.800 0.024 0.000 2.352 123 Q HA 0.402 4.741 4.340 -0.001 0.000 0.260 123 Q C -1.980 174.052 176.000 0.054 0.000 0.976 123 Q CA -1.139 54.681 55.803 0.028 0.000 0.881 123 Q CB 0.391 29.127 28.738 -0.003 0.000 1.235 123 Q HN 0.368 nan 8.270 nan 0.000 0.419 124 P HA -0.104 nan 4.420 nan 0.000 0.264 124 P C -0.423 176.873 177.300 -0.007 0.000 1.183 124 P CA 0.291 63.416 63.100 0.042 0.000 0.763 124 P CB 0.357 32.076 31.700 0.032 0.000 0.807 125 Q N 2.643 122.433 119.800 -0.017 0.000 2.311 125 Q HA 0.171 4.511 4.340 -0.001 0.000 0.272 125 Q C -0.636 175.356 176.000 -0.014 0.000 1.012 125 Q CA -0.008 55.791 55.803 -0.007 0.000 0.891 125 Q CB 0.112 28.854 28.738 0.007 0.000 1.201 125 Q HN 0.390 nan 8.270 nan 0.000 0.391 126 I N 3.326 123.894 120.570 -0.003 0.000 2.331 126 I HA 0.133 4.303 4.170 -0.001 0.000 0.292 126 I C 0.703 176.869 176.117 0.082 0.000 0.998 126 I CA -0.433 60.868 61.300 0.000 0.000 1.267 126 I CB 1.662 39.632 38.000 -0.051 0.000 1.386 126 I HN 0.613 nan 8.210 nan 0.000 0.476 127 T N 4.161 118.798 114.554 0.138 0.000 2.855 127 T HA 0.037 4.387 4.350 -0.001 0.000 0.314 127 T C 0.682 175.504 174.700 0.205 0.000 1.077 127 T CA 0.363 62.564 62.100 0.168 0.000 1.095 127 T CB 0.603 69.587 68.868 0.192 0.000 0.987 127 T HN 0.678 nan 8.240 nan 0.000 0.546 128 Q N 1.058 120.934 119.800 0.127 0.000 2.194 128 Q HA 0.348 4.688 4.340 -0.001 0.000 0.214 128 Q C 0.345 176.377 176.000 0.052 0.000 0.838 128 Q CA -0.457 55.400 55.803 0.088 0.000 0.972 128 Q CB 0.769 29.544 28.738 0.062 0.000 1.131 128 Q HN 0.748 nan 8.270 nan 0.000 0.498 129 A N 0.342 123.205 122.820 0.072 0.000 2.401 129 A HA 0.506 4.826 4.320 -0.001 0.000 0.259 129 A C 0.816 178.416 177.584 0.026 0.000 1.103 129 A CA 0.302 52.373 52.037 0.055 0.000 0.789 129 A CB 0.603 19.656 19.000 0.088 0.000 1.035 129 A HN 0.340 nan 8.150 nan 0.000 0.491 130 A N 1.674 124.499 122.820 0.010 0.000 2.267 130 A HA 0.477 4.796 4.320 -0.001 0.000 0.213 130 A C 0.949 178.538 177.584 0.010 0.000 1.192 130 A CA 0.947 52.977 52.037 -0.010 0.000 0.851 130 A CB -0.338 18.651 19.000 -0.019 0.000 0.881 130 A HN 1.758 nan 8.150 nan 0.000 0.494 131 S N -2.278 113.442 115.700 0.034 0.000 2.570 131 S HA 0.463 4.933 4.470 -0.001 0.000 0.270 131 S C 0.197 174.841 174.600 0.073 0.000 1.149 131 S CA -0.327 57.897 58.200 0.040 0.000 0.837 131 S CB 0.773 63.988 63.200 0.025 0.000 1.124 131 S HN 0.369 nan 8.310 nan 0.000 0.465 132 L N 1.714 122.989 121.223 0.087 0.000 2.131 132 L HA -0.019 4.320 4.340 -0.001 0.000 0.210 132 L C 2.110 179.040 176.870 0.101 0.000 1.092 132 L CA 2.610 57.528 54.840 0.130 0.000 0.759 132 L CB -0.942 41.209 42.059 0.154 0.000 0.903 132 L HN 0.945 nan 8.230 nan 0.000 0.435 133 D N -1.528 118.914 120.400 0.070 0.000 2.350 133 D HA -0.196 4.444 4.640 -0.001 0.000 0.216 133 D C 1.048 177.376 176.300 0.047 0.000 0.968 133 D CA 0.688 54.720 54.000 0.053 0.000 0.894 133 D CB -0.146 40.677 40.800 0.038 0.000 0.909 133 D HN 0.333 nan 8.370 nan 0.000 0.520 134 K N 0.284 120.716 120.400 0.054 0.000 2.372 134 K HA 0.292 4.612 4.320 -0.001 0.000 0.200 134 K C 0.529 177.165 176.600 0.061 0.000 1.022 134 K CA -0.299 56.016 56.287 0.047 0.000 1.125 134 K CB 1.192 33.716 32.500 0.040 0.000 0.855 134 K HN 0.302 nan 8.250 nan 0.000 0.524 135 I N 3.899 124.522 120.570 0.087 0.000 2.353 135 I HA 0.158 4.328 4.170 -0.001 0.000 0.293 135 I C -1.918 174.244 176.117 0.074 0.000 0.992 135 I CA -2.152 59.218 61.300 0.118 0.000 1.268 135 I CB 1.382 39.496 38.000 0.191 0.000 1.387 135 I HN -0.123 nan 8.210 nan 0.000 0.478 136 P HA 0.104 nan 4.420 nan 0.000 0.272 136 P C 0.331 177.558 177.300 -0.121 0.000 1.240 136 P CA -0.205 62.822 63.100 -0.122 0.000 0.791 136 P CB 0.712 32.231 31.700 -0.302 0.000 0.978 137 T N -3.518 110.953 114.554 -0.138 0.000 3.014 137 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 137 T C 0.698 175.319 174.700 -0.132 0.000 1.060 137 T CA 0.180 62.257 62.100 -0.037 0.000 1.040 137 T CB -0.283 68.585 68.868 0.001 0.000 0.971 137 T HN 0.635 nan 8.240 nan 0.000 0.497 138 S N 0.591 116.079 115.700 -0.354 0.000 2.588 138 S HA 0.709 5.178 4.470 -0.001 0.000 0.269 138 S C -0.785 173.526 174.600 -0.483 0.000 1.157 138 S CA -0.477 57.489 58.200 -0.390 0.000 0.824 138 S CB 1.896 65.009 63.200 -0.144 0.000 1.126 138 S HN 0.702 nan 8.310 nan 0.000 0.464 139 T N -2.765 111.563 114.554 -0.376 0.000 2.841 139 T HA 0.684 5.034 4.350 -0.001 0.000 0.296 139 T C -2.704 171.923 174.700 -0.122 0.000 1.166 139 T CA -1.756 60.187 62.100 -0.262 0.000 1.007 139 T CB 0.985 69.691 68.868 -0.271 0.000 1.253 139 T HN 0.268 nan 8.240 nan 0.000 0.511 140 P HA -0.063 nan 4.420 nan 0.000 0.216 140 P C 1.656 178.949 177.300 -0.010 0.000 1.153 140 P CA 1.906 64.984 63.100 -0.036 0.000 0.858 140 P CB -0.284 31.401 31.700 -0.024 0.000 0.789 141 A N -0.060 122.761 122.820 0.002 0.000 1.902 141 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 141 A C 2.407 179.973 177.584 -0.029 0.000 1.181 141 A CA 2.362 54.421 52.037 0.037 0.000 0.623 141 A CB -1.632 17.398 19.000 0.049 0.000 0.818 141 A HN 0.344 nan 8.150 nan 0.000 0.443 142 S N 0.064 115.754 115.700 -0.016 0.000 2.402 142 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 142 S C 1.406 175.951 174.600 -0.091 0.000 1.021 142 S CA 1.411 59.588 58.200 -0.038 0.000 0.974 142 S CB -0.507 62.755 63.200 0.103 0.000 0.800 142 S HN 0.485 nan 8.310 nan 0.000 0.484 143 D N 2.498 122.858 120.400 -0.066 0.000 2.117 143 D HA 0.027 4.667 4.640 -0.001 0.000 0.197 143 D C 2.276 178.541 176.300 -0.060 0.000 0.987 143 D CA 1.573 55.539 54.000 -0.056 0.000 0.829 143 D CB -0.687 40.090 40.800 -0.037 0.000 0.961 143 D HN 0.577 nan 8.370 nan 0.000 0.460 144 A N 0.534 123.327 122.820 -0.044 0.000 1.897 144 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 144 A C 2.131 179.604 177.584 -0.186 0.000 1.181 144 A CA 0.855 52.903 52.037 0.017 0.000 0.620 144 A CB -0.638 18.474 19.000 0.187 0.000 0.821 144 A HN 0.240 nan 8.150 nan 0.000 0.443 145 L N -0.067 120.806 121.223 -0.583 0.000 2.046 145 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 145 L C 2.608 179.200 176.870 -0.463 0.000 1.077 145 L CA 2.234 56.403 54.840 -1.117 0.000 0.747 145 L CB -0.864 40.550 42.059 -1.074 0.000 0.896 145 L HN 0.324 nan 8.230 nan 0.000 0.432 146 A N -0.458 122.204 122.820 -0.263 0.000 1.908 146 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 146 A C 2.483 180.032 177.584 -0.059 0.000 1.181 146 A CA 2.104 54.060 52.037 -0.135 0.000 0.627 146 A CB -0.665 18.281 19.000 -0.091 0.000 0.818 146 A HN 0.545 nan 8.150 nan 0.000 0.445 147 K N -0.468 119.910 120.400 -0.038 0.000 2.057 147 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 147 K C 2.145 178.791 176.600 0.077 0.000 1.050 147 K CA 1.121 57.422 56.287 0.023 0.000 0.935 147 K CB -0.308 32.211 32.500 0.033 0.000 0.715 147 K HN 0.353 nan 8.250 nan 0.000 0.439 148 A N 1.331 124.217 122.820 0.110 0.000 1.898 148 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 148 A C 2.104 179.843 177.584 0.259 0.000 1.181 148 A CA 1.096 53.292 52.037 0.266 0.000 0.620 148 A CB -0.559 18.745 19.000 0.507 0.000 0.819 148 A HN 0.304 nan 8.150 nan 0.000 0.442 149 L N -0.767 120.556 121.223 0.166 0.000 2.046 149 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 149 L C 2.600 179.611 176.870 0.236 0.000 1.077 149 L CA 1.802 56.697 54.840 0.092 0.000 0.747 149 L CB -0.409 41.573 42.059 -0.128 0.000 0.896 149 L HN 0.344 nan 8.230 nan 0.000 0.432 150 K N 0.126 120.615 120.400 0.149 0.000 2.057 150 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 150 K C 2.134 178.817 176.600 0.138 0.000 1.049 150 K CA 1.369 57.741 56.287 0.142 0.000 0.931 150 K CB -0.123 32.421 32.500 0.074 0.000 0.714 150 K HN 0.128 nan 8.250 nan 0.000 0.440 151 K N 1.192 121.668 120.400 0.126 0.000 2.152 151 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 151 K C 1.588 178.256 176.600 0.115 0.000 1.048 151 K CA 1.366 57.717 56.287 0.108 0.000 0.933 151 K CB 0.106 32.671 32.500 0.109 0.000 0.721 151 K HN 0.020 nan 8.250 nan 0.000 0.447 152 R N -1.246 119.357 120.500 0.172 0.000 2.317 152 R HA 0.087 4.427 4.340 -0.001 0.000 0.208 152 R C 0.678 177.078 176.300 0.165 0.000 0.914 152 R CA 0.524 56.732 56.100 0.179 0.000 1.060 152 R CB 0.668 31.103 30.300 0.225 0.000 1.015 152 R HN 0.487 nan 8.270 nan 0.000 0.498 153 G N 0.064 108.958 108.800 0.156 0.000 2.163 153 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.213 153 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.213 153 G C -0.027 174.876 174.900 0.005 0.000 0.991 153 G CA -0.634 44.489 45.100 0.039 0.000 0.653 153 G HN 0.138 nan 8.290 nan 0.000 0.518 154 F N 1.275 121.265 119.950 0.067 0.000 2.410 154 F HA 0.648 5.175 4.527 -0.000 0.000 0.334 154 F C 0.985 176.829 175.800 0.073 0.000 1.134 154 F CA 0.023 58.072 58.000 0.082 0.000 1.227 154 F CB 0.887 39.943 39.000 0.094 0.000 1.194 154 F HN -0.175 nan 8.300 nan 0.000 0.571 155 K N 1.426 121.984 120.400 0.264 0.000 2.395 155 K HA 0.400 4.720 4.320 -0.001 0.000 0.247 155 K C -0.717 176.068 176.600 0.310 0.000 0.973 155 K CA -1.080 55.343 56.287 0.226 0.000 0.828 155 K CB 1.544 34.201 32.500 0.262 0.000 1.272 155 K HN 0.576 nan 8.250 nan 0.000 0.439 156 F N 0.326 120.295 119.950 0.032 0.000 2.969 156 F HA -0.234 4.293 4.527 -0.000 0.000 0.273 156 F C 0.458 176.250 175.800 -0.012 0.000 0.986 156 F CA 0.323 58.320 58.000 -0.004 0.000 0.926 156 F CB -1.263 37.713 39.000 -0.041 0.000 0.887 156 F HN 0.267 nan 8.300 nan 0.000 0.816 157 V N -0.851 119.088 119.914 0.041 0.000 2.656 157 V HA 0.721 4.841 4.120 -0.001 0.000 0.312 157 V C 0.747 176.818 176.094 -0.040 0.000 1.181 157 V CA 0.065 62.365 62.300 0.000 0.000 1.250 157 V CB 0.410 32.239 31.823 0.011 0.000 1.468 157 V HN 0.491 nan 8.190 nan 0.000 0.651 158 G N 0.357 109.130 108.800 -0.046 0.000 2.621 158 G HA2 0.327 4.286 3.960 -0.001 0.000 0.271 158 G HA3 0.327 4.286 3.960 -0.001 0.000 0.271 158 G C 0.804 175.679 174.900 -0.040 0.000 1.236 158 G CA 0.501 45.572 45.100 -0.048 0.000 0.958 158 G HN 0.402 nan 8.290 nan 0.000 0.512 159 T N -1.210 113.322 114.554 -0.037 0.000 2.833 159 T HA -0.122 4.228 4.350 -0.001 0.000 0.269 159 T C 2.470 177.174 174.700 0.007 0.000 1.054 159 T CA 2.384 64.466 62.100 -0.030 0.000 1.135 159 T CB -0.404 68.440 68.868 -0.040 0.000 0.869 159 T HN 0.414 nan 8.240 nan 0.000 0.466 160 T N 1.435 115.995 114.554 0.009 0.000 2.851 160 T HA 0.160 4.510 4.350 -0.001 0.000 0.262 160 T C 1.867 176.597 174.700 0.051 0.000 1.043 160 T CA 0.901 63.025 62.100 0.040 0.000 1.140 160 T CB -0.225 68.656 68.868 0.022 0.000 0.872 160 T HN 0.344 nan 8.240 nan 0.000 0.446 161 I N 0.884 121.467 120.570 0.022 0.000 2.163 161 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 161 I C 2.597 178.723 176.117 0.015 0.000 1.085 161 I CA 0.959 62.267 61.300 0.014 0.000 1.347 161 I CB -0.373 37.633 38.000 0.010 0.000 1.044 161 I HN 0.328 nan 8.210 nan 0.000 0.408 162 C N -0.504 118.797 119.300 0.001 0.000 2.425 162 C HA -0.210 4.249 4.460 -0.001 0.000 0.277 162 C C 2.771 177.800 174.990 0.065 0.000 1.280 162 C CA 0.565 59.584 59.018 0.003 0.000 1.744 162 C CB -0.972 26.721 27.740 -0.078 0.000 1.989 162 C HN 0.516 nan 8.230 nan 0.000 0.491 163 Y N 1.745 122.006 120.300 -0.065 0.000 2.200 163 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 163 Y C 2.628 178.461 175.900 -0.111 0.000 1.137 163 Y CA 1.824 59.867 58.100 -0.095 0.000 1.163 163 Y CB -0.475 37.934 38.460 -0.085 0.000 0.988 163 Y HN 0.232 nan 8.280 nan 0.000 0.518 164 S N 0.400 116.036 115.700 -0.106 0.000 2.383 164 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 164 S C 0.813 175.251 174.600 -0.270 0.000 1.030 164 S CA 0.801 58.875 58.200 -0.211 0.000 1.002 164 S CB -0.866 62.248 63.200 -0.143 0.000 0.829 164 S HN 0.419 nan 8.310 nan 0.000 0.467 168 A N 0.291 122.537 122.820 -0.958 0.000 1.902 168 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 168 A C 1.769 178.956 177.584 -0.662 0.000 1.181 168 A CA 1.600 53.150 52.037 -0.813 0.000 0.623 168 A CB -0.499 18.306 19.000 -0.326 0.000 0.818 168 A HN 0.516 nan 8.150 nan 0.000 0.443 169 C N -1.166 117.716 119.300 -0.697 0.000 2.754 169 C HA 0.486 4.945 4.460 -0.001 0.000 0.276 169 C C 1.842 176.580 174.990 -0.421 0.000 1.264 169 C CA 0.006 58.710 59.018 -0.524 0.000 1.700 169 C CB -1.067 26.241 27.740 -0.719 0.000 1.885 169 C HN 1.072 nan 8.230 nan 0.000 0.607 170 G N 1.019 109.494 108.800 -0.542 0.000 2.143 170 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 170 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 170 G C 0.524 175.238 174.900 -0.310 0.000 0.991 170 G CA 0.368 45.241 45.100 -0.379 0.000 0.689 170 G HN 0.431 nan 8.290 nan 0.000 0.522 171 L N -0.248 120.593 121.223 -0.636 0.000 2.275 171 L HA 0.260 4.599 4.340 -0.001 0.000 0.215 171 L C 1.740 178.358 176.870 -0.419 0.000 1.119 171 L CA 2.037 56.397 54.840 -0.799 0.000 0.790 171 L CB -0.224 41.229 42.059 -1.010 0.000 0.919 171 L HN 0.792 nan 8.230 nan 0.000 0.443 172 V N -4.394 115.264 119.914 -0.426 0.000 3.040 172 V HA 0.477 4.597 4.120 -0.001 0.000 0.312 172 V C -0.633 175.255 176.094 -0.343 0.000 1.115 172 V CA -1.042 61.083 62.300 -0.292 0.000 0.998 172 V CB 1.940 33.616 31.823 -0.245 0.000 1.042 172 V HN 0.161 nan 8.190 nan 0.000 0.433 173 N N 1.073 119.643 118.700 -0.217 0.000 2.564 173 N HA 0.420 5.160 4.740 -0.001 0.000 0.248 173 N C -0.847 174.600 175.510 -0.105 0.000 0.986 173 N CA -0.492 52.430 53.050 -0.214 0.000 0.921 173 N CB 1.026 39.441 38.487 -0.120 0.000 1.136 173 N HN 0.812 nan 8.380 nan 0.000 0.509 174 D N 1.079 121.370 120.400 -0.181 0.000 2.525 174 D HA 0.065 4.705 4.640 -0.001 0.000 0.229 174 D C -0.405 176.145 176.300 0.418 0.000 1.202 174 D CA -0.091 53.985 54.000 0.127 0.000 0.828 174 D CB -0.025 40.872 40.800 0.161 0.000 1.008 174 D HN 0.560 nan 8.370 nan 0.000 0.493 175 H N 1.236 120.579 119.070 0.455 0.000 2.975 175 H HA 0.068 4.624 4.556 -0.001 0.000 0.303 175 H C 1.221 176.783 175.328 0.388 0.000 1.023 175 H CA -0.005 56.333 56.048 0.485 0.000 1.473 175 H CB 0.629 30.570 29.762 0.298 0.000 1.498 175 H HN 0.218 nan 8.280 nan 0.000 0.549 176 I N 0.370 121.156 120.570 0.360 0.000 3.045 176 I HA -0.066 4.103 4.170 -0.001 0.000 0.288 176 I C 1.719 177.834 176.117 -0.004 0.000 1.238 176 I CA -0.215 61.188 61.300 0.171 0.000 1.396 176 I CB 0.527 38.578 38.000 0.085 0.000 1.355 176 I HN 0.508 nan 8.210 nan 0.000 0.601 177 T N 1.053 115.453 114.554 -0.257 0.000 2.778 177 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 177 T C 1.604 176.124 174.700 -0.300 0.000 1.050 177 T CA 1.183 62.892 62.100 -0.651 0.000 1.137 177 T CB -1.028 67.592 68.868 -0.413 0.000 0.860 177 T HN 0.936 nan 8.240 nan 0.000 0.468 178 G N -0.068 108.663 108.800 -0.116 0.000 2.880 178 G HA2 0.118 4.077 3.960 -0.001 0.000 0.209 178 G HA3 0.118 4.077 3.960 -0.001 0.000 0.209 178 G C 0.646 175.558 174.900 0.021 0.000 1.157 178 G CA 0.019 45.096 45.100 -0.038 0.000 0.779 178 G HN 0.700 nan 8.290 nan 0.000 0.539 179 C N 1.673 121.002 119.300 0.048 0.000 2.637 179 C HA 0.358 4.818 4.460 -0.001 0.000 0.418 179 C C 2.108 177.158 174.990 0.101 0.000 1.319 179 C CA -0.817 58.260 59.018 0.098 0.000 1.949 179 C CB -0.991 26.842 27.740 0.154 0.000 2.639 179 C HN 0.558 nan 8.230 nan 0.000 0.594 180 F N 2.945 122.910 119.950 0.024 0.000 2.333 180 F HA 0.009 4.535 4.527 -0.000 0.000 0.300 180 F C 1.711 177.493 175.800 -0.030 0.000 1.083 180 F CA 1.223 59.226 58.000 0.005 0.000 1.395 180 F CB -0.875 38.124 39.000 -0.002 0.000 1.056 180 F HN 0.518 nan 8.300 nan 0.000 0.529 181 C N 0.472 119.257 119.300 -0.860 0.000 2.618 181 C HA 0.045 4.505 4.460 -0.001 0.000 0.264 181 C C 1.305 175.976 174.990 -0.532 0.000 1.334 181 C CA -0.262 58.196 59.018 -0.934 0.000 1.731 181 C CB -2.150 24.695 27.740 -1.492 0.000 1.852 181 C HN 0.452 nan 8.230 nan 0.000 0.566 182 H N 3.285 122.179 119.070 -0.294 0.000 3.034 182 H HA 0.042 4.598 4.556 -0.001 0.000 0.324 182 H C -1.934 173.346 175.328 -0.081 0.000 1.015 182 H CA -0.281 55.714 56.048 -0.087 0.000 1.429 182 H CB 0.952 30.719 29.762 0.008 0.000 1.429 182 H HN 0.187 nan 8.280 nan 0.000 0.585 183 P HA 0.106 nan 4.420 nan 0.000 0.237 183 P C 0.284 177.510 177.300 -0.123 0.000 1.788 183 P CA -0.197 62.759 63.100 -0.240 0.000 1.061 183 P CB -0.324 31.227 31.700 -0.249 0.000 1.967 184 G N 0.000 108.857 108.800 0.094 0.000 5.446 184 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 184 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 184 G CA 0.000 45.225 45.100 0.208 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925