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 3g8z_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTIDIAKSYI TAIQTGDHAT LGSIISPDVI WHQPGNHQFS GTHRGXAVVG DATA SEQUENCE PXLGKXXEVS NGTFAISRAD DYXASGDWVA ITLEFSGQAN GVTLKQAGVD DATA SEQUENCE LLRIEDGKIV EVRLFSADQT QEDAFWGR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.506 175.510 -0.006 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 T N -1.928 112.625 114.554 -0.001 0.000 2.833 3 T HA 0.013 4.363 4.350 -0.001 0.000 0.269 3 T C 1.661 176.373 174.700 0.019 0.000 1.054 3 T CA 1.206 63.307 62.100 0.002 0.000 1.135 3 T CB -0.516 68.353 68.868 0.000 0.000 0.869 3 T HN 0.482 nan 8.240 nan 0.000 0.466 4 I N 1.621 122.202 120.570 0.018 0.000 2.315 4 I HA -0.123 4.046 4.170 -0.001 0.000 0.248 4 I C 2.343 178.415 176.117 -0.074 0.000 1.117 4 I CA 1.331 62.635 61.300 0.006 0.000 1.404 4 I CB -0.430 37.572 38.000 0.003 0.000 1.071 4 I HN 0.194 nan 8.210 nan 0.000 0.419 5 D N 1.248 121.613 120.400 -0.057 0.000 2.104 5 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 5 D C 2.206 178.490 176.300 -0.026 0.000 0.994 5 D CA 1.483 55.447 54.000 -0.061 0.000 0.830 5 D CB -0.201 40.578 40.800 -0.035 0.000 0.959 5 D HN 0.334 nan 8.370 nan 0.000 0.452 6 I N 1.289 121.860 120.570 0.003 0.000 2.226 6 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 6 I C 2.533 178.704 176.117 0.090 0.000 1.100 6 I CA 1.063 62.385 61.300 0.037 0.000 1.374 6 I CB -0.186 37.825 38.000 0.018 0.000 1.057 6 I HN -0.087 nan 8.210 nan 0.000 0.413 7 A N 0.616 123.493 122.820 0.095 0.000 1.933 7 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 7 A C 2.317 180.076 177.584 0.292 0.000 1.175 7 A CA 1.593 53.762 52.037 0.221 0.000 0.628 7 A CB -0.423 18.753 19.000 0.293 0.000 0.814 7 A HN 0.322 nan 8.150 nan 0.000 0.444 8 K N -0.465 119.942 120.400 0.011 0.000 2.097 8 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 8 K C 2.421 179.058 176.600 0.061 0.000 1.050 8 K CA 1.286 57.509 56.287 -0.108 0.000 0.938 8 K CB -0.186 32.092 32.500 -0.369 0.000 0.718 8 K HN 0.466 nan 8.250 nan 0.000 0.442 9 S N 0.365 116.108 115.700 0.073 0.000 2.368 9 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 9 S C 1.942 176.628 174.600 0.143 0.000 1.029 9 S CA 0.955 59.207 58.200 0.087 0.000 0.988 9 S CB -0.321 62.923 63.200 0.074 0.000 0.838 9 S HN 0.408 nan 8.310 nan 0.000 0.462 10 Y N 1.997 122.349 120.300 0.086 0.000 2.114 10 Y HA -0.097 4.452 4.550 -0.001 0.000 0.284 10 Y C 1.998 177.981 175.900 0.139 0.000 1.143 10 Y CA 1.885 60.054 58.100 0.114 0.000 1.135 10 Y CB -0.396 38.137 38.460 0.122 0.000 0.980 10 Y HN 0.243 nan 8.280 nan 0.000 0.499 11 I N -0.189 120.486 120.570 0.175 0.000 2.226 11 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 11 I C 2.236 178.375 176.117 0.037 0.000 1.100 11 I CA 1.932 63.289 61.300 0.095 0.000 1.374 11 I CB -1.711 36.470 38.000 0.301 0.000 1.057 11 I HN 0.276 nan 8.210 nan 0.000 0.413 12 T N 1.415 116.011 114.554 0.069 0.000 2.759 12 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 12 T C 2.023 176.726 174.700 0.005 0.000 1.042 12 T CA 1.606 63.729 62.100 0.038 0.000 1.140 12 T CB -0.239 68.651 68.868 0.037 0.000 0.864 12 T HN 0.471 nan 8.240 nan 0.000 0.455 13 A N 0.865 123.677 122.820 -0.014 0.000 1.897 13 A HA 0.053 4.372 4.320 -0.001 0.000 0.215 13 A C 2.268 179.832 177.584 -0.033 0.000 1.181 13 A CA 0.951 52.978 52.037 -0.017 0.000 0.620 13 A CB -0.668 18.332 19.000 0.001 0.000 0.821 13 A HN 0.506 nan 8.150 nan 0.000 0.443 14 I N -0.393 120.110 120.570 -0.112 0.000 2.163 14 I HA -0.344 3.826 4.170 -0.001 0.000 0.243 14 I C 2.790 178.904 176.117 -0.004 0.000 1.085 14 I CA 1.687 62.944 61.300 -0.072 0.000 1.347 14 I CB -0.416 37.492 38.000 -0.154 0.000 1.044 14 I HN 0.436 nan 8.210 nan 0.000 0.408 15 Q N -0.207 119.587 119.800 -0.010 0.000 2.170 15 Q HA -0.176 4.163 4.340 -0.001 0.000 0.203 15 Q C 1.885 177.889 176.000 0.006 0.000 0.976 15 Q CA 2.022 57.828 55.803 0.005 0.000 0.858 15 Q CB -0.143 28.603 28.738 0.013 0.000 0.907 15 Q HN 0.630 nan 8.270 nan 0.000 0.433 16 T N -4.153 110.401 114.554 0.000 0.000 3.069 16 T HA 0.327 4.676 4.350 -0.001 0.000 0.252 16 T C 1.117 175.801 174.700 -0.027 0.000 1.053 16 T CA 0.237 62.332 62.100 -0.009 0.000 0.964 16 T CB 0.679 69.541 68.868 -0.010 0.000 1.005 16 T HN 0.361 nan 8.240 nan 0.000 0.532 17 G N 2.132 110.924 108.800 -0.013 0.000 2.249 17 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.273 17 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.273 17 G C -0.220 174.580 174.900 -0.168 0.000 1.036 17 G CA 0.091 45.158 45.100 -0.055 0.000 0.824 17 G HN 0.686 nan 8.290 nan 0.000 0.504 18 D N -0.387 119.986 120.400 -0.045 0.000 2.483 18 D HA 0.298 4.938 4.640 -0.001 0.000 0.220 18 D C 1.482 177.826 176.300 0.074 0.000 1.173 18 D CA -0.470 53.510 54.000 -0.034 0.000 0.964 18 D CB -0.354 40.444 40.800 -0.003 0.000 1.046 18 D HN 0.604 nan 8.370 nan 0.000 0.517 19 H N 1.839 120.906 119.070 -0.004 0.000 2.457 19 H HA -0.063 4.492 4.556 -0.001 0.000 0.294 19 H C 1.911 177.241 175.328 0.003 0.000 1.064 19 H CA 0.726 56.771 56.048 -0.005 0.000 1.330 19 H CB 0.546 30.301 29.762 -0.011 0.000 1.395 19 H HN 0.496 nan 8.280 nan 0.000 0.541 20 A N 0.606 123.494 122.820 0.113 0.000 1.883 20 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 20 A C 2.396 180.018 177.584 0.063 0.000 1.186 20 A CA 2.092 54.170 52.037 0.068 0.000 0.624 20 A CB -0.904 18.118 19.000 0.037 0.000 0.822 20 A HN 0.317 nan 8.150 nan 0.000 0.444 21 T N 0.285 114.878 114.554 0.063 0.000 2.737 21 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 21 T C 1.835 176.589 174.700 0.090 0.000 1.038 21 T CA 1.360 63.500 62.100 0.066 0.000 1.144 21 T CB -0.362 68.541 68.868 0.059 0.000 0.866 21 T HN 0.346 nan 8.240 nan 0.000 0.434 22 L N 0.583 121.867 121.223 0.101 0.000 2.042 22 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 22 L C 2.895 179.827 176.870 0.103 0.000 1.076 22 L CA 1.383 56.297 54.840 0.123 0.000 0.749 22 L CB -0.831 41.286 42.059 0.096 0.000 0.893 22 L HN 0.371 nan 8.230 nan 0.000 0.432 23 G N -1.598 107.243 108.800 0.069 0.000 2.509 23 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 23 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 23 G C 1.577 176.503 174.900 0.044 0.000 1.124 23 G CA 0.864 45.989 45.100 0.041 0.000 0.776 23 G HN 0.395 nan 8.290 nan 0.000 0.547 24 S N -0.508 115.226 115.700 0.056 0.000 2.502 24 S HA 0.181 4.651 4.470 -0.001 0.000 0.228 24 S C 1.914 176.547 174.600 0.054 0.000 1.061 24 S CA -0.199 58.029 58.200 0.046 0.000 0.935 24 S CB 0.153 63.378 63.200 0.042 0.000 0.809 24 S HN 0.293 nan 8.310 nan 0.000 0.510 25 I N 1.294 121.912 120.570 0.080 0.000 3.030 25 I HA 0.233 4.402 4.170 -0.001 0.000 0.270 25 I C -0.420 175.750 176.117 0.087 0.000 1.211 25 I CA 0.455 61.807 61.300 0.087 0.000 1.479 25 I CB 0.275 38.351 38.000 0.126 0.000 1.105 25 I HN 0.122 nan 8.210 nan 0.000 0.447 26 I N 0.660 121.295 120.570 0.109 0.000 2.395 26 I HA 0.047 4.216 4.170 -0.001 0.000 0.289 26 I C 0.766 176.917 176.117 0.056 0.000 1.023 26 I CA -0.160 61.201 61.300 0.102 0.000 1.350 26 I CB 1.260 39.359 38.000 0.165 0.000 1.409 26 I HN -0.005 nan 8.210 nan 0.000 0.507 27 S N 7.445 123.163 115.700 0.031 0.000 2.552 27 S HA 0.081 4.551 4.470 -0.001 0.000 0.289 27 S C -1.427 173.185 174.600 0.019 0.000 1.304 27 S CA -0.873 57.335 58.200 0.014 0.000 1.063 27 S CB 0.733 63.930 63.200 -0.005 0.000 0.848 27 S HN 0.389 nan 8.310 nan 0.000 0.499 28 P HA -0.042 nan 4.420 nan 0.000 0.219 28 P C 0.297 177.599 177.300 0.003 0.000 1.146 28 P CA 1.028 64.130 63.100 0.004 0.000 0.808 28 P CB 0.080 31.780 31.700 -0.000 0.000 0.779 29 D N -1.006 119.397 120.400 0.004 0.000 2.491 29 D HA 0.037 4.676 4.640 -0.001 0.000 0.228 29 D C -0.296 176.010 176.300 0.010 0.000 1.183 29 D CA -0.474 53.529 54.000 0.004 0.000 0.827 29 D CB -0.473 40.326 40.800 -0.001 0.000 0.989 29 D HN -0.196 nan 8.370 nan 0.000 0.494 30 V N 1.204 121.134 119.914 0.026 0.000 2.694 30 V HA 0.065 4.184 4.120 -0.001 0.000 0.306 30 V C 0.229 176.356 176.094 0.055 0.000 1.054 30 V CA 0.146 62.476 62.300 0.050 0.000 1.161 30 V CB 0.388 32.282 31.823 0.118 0.000 0.916 30 V HN 0.099 nan 8.190 nan 0.000 0.490 31 I N 8.194 128.774 120.570 0.016 0.000 2.312 31 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 31 I C -0.448 175.610 176.117 -0.099 0.000 1.008 31 I CA -0.139 61.126 61.300 -0.058 0.000 1.226 31 I CB 0.947 38.882 38.000 -0.107 0.000 1.371 31 I HN 0.678 nan 8.210 nan 0.000 0.468 32 W N 7.749 128.885 121.300 -0.273 0.000 2.362 32 W HA 0.372 5.031 4.660 -0.002 0.000 0.316 32 W C -1.042 175.339 176.519 -0.231 0.000 1.024 32 W CA -0.527 56.712 57.345 -0.176 0.000 1.270 32 W CB 1.019 30.468 29.460 -0.019 0.000 1.273 32 W HN 0.503 nan 8.180 nan 0.000 0.424 33 H N 4.678 123.713 119.070 -0.058 0.000 2.597 33 H HA 0.143 4.698 4.556 -0.001 0.000 0.303 33 H C -0.548 174.735 175.328 -0.075 0.000 1.057 33 H CA -0.377 55.637 56.048 -0.055 0.000 1.261 33 H CB 1.716 31.405 29.762 -0.121 0.000 1.397 33 H HN 0.268 nan 8.280 nan 0.000 0.461 34 Q N 5.466 125.384 119.800 0.196 0.000 2.347 34 Q HA 0.280 4.619 4.340 -0.001 0.000 0.262 34 Q C -2.563 173.475 176.000 0.063 0.000 0.980 34 Q CA -1.919 54.000 55.803 0.194 0.000 0.867 34 Q CB 1.652 30.627 28.738 0.394 0.000 1.242 34 Q HN 0.341 nan 8.270 nan 0.000 0.453 35 P HA 0.453 nan 4.420 nan 0.000 0.274 35 P C 0.053 177.367 177.300 0.025 0.000 1.256 35 P CA 0.436 63.530 63.100 -0.010 0.000 0.795 35 P CB 0.975 32.656 31.700 -0.032 0.000 1.038 36 G N 0.748 109.553 108.800 0.009 0.000 2.472 36 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.205 36 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.205 36 G C -0.704 174.168 174.900 -0.046 0.000 1.270 36 G CA -0.491 44.641 45.100 0.052 0.000 0.974 36 G HN 0.610 nan 8.290 nan 0.000 0.542 37 N N 1.100 119.806 118.700 0.009 0.000 2.664 37 N HA 0.324 5.064 4.740 -0.001 0.000 0.287 37 N C -0.431 175.115 175.510 0.061 0.000 1.869 37 N CA 0.298 53.345 53.050 -0.006 0.000 0.832 37 N CB 0.667 39.180 38.487 0.044 0.000 1.293 37 N HN 0.889 nan 8.380 nan 0.000 0.498 38 H N -2.462 116.656 119.070 0.078 0.000 2.960 38 H HA 0.235 4.790 4.556 -0.001 0.000 0.303 38 H C 1.192 176.482 175.328 -0.064 0.000 1.412 38 H CA -0.762 55.317 56.048 0.052 0.000 1.227 38 H CB 0.473 30.347 29.762 0.187 0.000 1.912 38 H HN -0.079 nan 8.280 nan 0.000 0.583 39 Q N -0.386 119.405 119.800 -0.015 0.000 2.364 39 Q HA -0.053 4.287 4.340 -0.001 0.000 0.209 39 Q C -0.031 175.720 176.000 -0.414 0.000 0.977 39 Q CA 1.712 57.323 55.803 -0.320 0.000 0.885 39 Q CB -0.223 28.187 28.738 -0.546 0.000 0.941 39 Q HN 0.512 nan 8.270 nan 0.000 0.464 40 F N 0.762 120.803 119.950 0.151 0.000 2.695 40 F HA 0.350 4.876 4.527 -0.001 0.000 0.303 40 F C 0.528 176.337 175.800 0.015 0.000 1.091 40 F CA -0.677 57.314 58.000 -0.016 0.000 1.300 40 F CB 0.447 39.322 39.000 -0.208 0.000 1.071 40 F HN -0.152 nan 8.300 nan 0.000 0.578 41 S N 0.259 115.845 115.700 -0.191 0.000 2.585 41 S HA 0.573 5.042 4.470 -0.001 0.000 0.273 41 S C 0.648 175.222 174.600 -0.044 0.000 1.339 41 S CA 0.370 58.424 58.200 -0.242 0.000 1.028 41 S CB 0.714 63.642 63.200 -0.453 0.000 0.906 41 S HN 0.656 nan 8.310 nan 0.000 0.528 42 G N 1.120 109.868 108.800 -0.087 0.000 2.384 42 G HA2 0.013 3.972 3.960 -0.001 0.000 0.668 42 G HA3 0.013 3.972 3.960 -0.001 0.000 0.668 42 G C -0.929 173.747 174.900 -0.374 0.000 1.280 42 G CA -0.937 44.036 45.100 -0.212 0.000 0.992 42 G HN 0.715 nan 8.290 nan 0.000 0.512 43 T N 1.922 116.254 114.554 -0.371 0.000 2.767 43 T HA 0.680 5.029 4.350 -0.001 0.000 0.284 43 T C -0.411 173.987 174.700 -0.502 0.000 0.973 43 T CA -0.326 61.591 62.100 -0.305 0.000 0.996 43 T CB 0.682 69.529 68.868 -0.034 0.000 0.927 43 T HN 0.548 nan 8.240 nan 0.000 0.456 44 H N 2.536 121.624 119.070 0.028 0.000 2.524 44 H HA 0.608 5.163 4.556 -0.001 0.000 0.353 44 H C -0.340 174.984 175.328 -0.007 0.000 1.136 44 H CA -0.896 55.152 56.048 0.000 0.000 1.193 44 H CB 1.660 31.401 29.762 -0.035 0.000 1.558 44 H HN 0.322 nan 8.280 nan 0.000 0.515 45 R N 0.437 120.989 120.500 0.086 0.000 2.534 45 R HA 0.538 4.877 4.340 -0.001 0.000 0.301 45 R C 0.168 176.483 176.300 0.025 0.000 0.961 45 R CA -0.062 56.061 56.100 0.039 0.000 0.871 45 R CB 1.923 32.232 30.300 0.015 0.000 1.170 45 R HN 1.061 nan 8.270 nan 0.000 0.446 49 V N -0.107 119.754 119.914 -0.089 0.000 2.581 49 V HA -0.020 4.099 4.120 -0.001 0.000 0.240 49 V C 2.366 178.328 176.094 -0.220 0.000 1.054 49 V CA 1.780 64.010 62.300 -0.117 0.000 1.076 49 V CB 0.202 31.989 31.823 -0.060 0.000 0.748 49 V HN 0.277 nan 8.190 nan 0.000 0.474 50 V N 1.195 120.964 119.914 -0.242 0.000 2.343 50 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 50 V C 2.622 178.461 176.094 -0.425 0.000 1.051 50 V CA 2.272 64.316 62.300 -0.426 0.000 1.036 50 V CB -1.326 30.252 31.823 -0.408 0.000 0.654 50 V HN 0.598 nan 8.190 nan 0.000 0.451 51 G N 0.874 109.505 108.800 -0.281 0.000 2.480 51 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 51 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 51 G C -1.009 173.729 174.900 -0.270 0.000 1.200 51 G CA 0.482 45.428 45.100 -0.257 0.000 0.782 51 G HN 0.483 nan 8.290 nan 0.000 0.554 55 G N 0.913 109.528 108.800 -0.308 0.000 2.418 55 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 55 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 55 G C 0.924 175.731 174.900 -0.154 0.000 1.158 55 G CA 1.042 46.022 45.100 -0.200 0.000 0.771 55 G HN 0.012 nan 8.290 nan 0.000 0.545 60 V N 2.606 122.603 119.914 0.139 0.000 2.392 60 V HA -0.179 3.941 4.120 -0.001 0.000 0.249 60 V C 2.305 178.418 176.094 0.032 0.000 1.059 60 V CA 2.496 64.883 62.300 0.144 0.000 1.051 60 V CB -0.547 31.482 31.823 0.342 0.000 0.658 60 V HN 0.591 nan 8.190 nan 0.000 0.455 61 S N -0.369 115.382 115.700 0.084 0.000 2.605 61 S HA 0.053 4.522 4.470 -0.001 0.000 0.217 61 S C 0.996 175.637 174.600 0.068 0.000 0.958 61 S CA 0.409 58.598 58.200 -0.017 0.000 0.919 61 S CB -0.715 62.615 63.200 0.217 0.000 0.780 61 S HN 0.649 nan 8.310 nan 0.000 0.507 62 N N 1.298 120.035 118.700 0.062 0.000 2.721 62 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 62 N C 0.810 176.375 175.510 0.092 0.000 1.072 62 N CA 1.214 54.302 53.050 0.062 0.000 0.710 62 N CB -1.817 36.693 38.487 0.039 0.000 0.993 62 N HN 1.202 nan 8.380 nan 0.000 0.547 63 G N -2.026 106.849 108.800 0.126 0.000 2.180 63 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.263 63 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.263 63 G C 0.911 175.908 174.900 0.162 0.000 0.989 63 G CA 1.599 46.785 45.100 0.142 0.000 0.692 63 G HN 1.363 nan 8.290 nan 0.000 0.526 64 T N -2.964 111.708 114.554 0.196 0.000 3.037 64 T HA 0.401 4.750 4.350 -0.001 0.000 0.251 64 T C 1.013 175.850 174.700 0.229 0.000 1.079 64 T CA 0.395 62.604 62.100 0.182 0.000 1.067 64 T CB 0.153 69.124 68.868 0.171 0.000 0.948 64 T HN 0.751 nan 8.240 nan 0.000 0.496 65 F N 3.209 123.296 119.950 0.229 0.000 2.578 65 F HA 0.483 5.009 4.527 -0.001 0.000 0.381 65 F C 0.154 176.045 175.800 0.152 0.000 1.069 65 F CA -0.750 57.374 58.000 0.207 0.000 1.231 65 F CB -0.090 39.121 39.000 0.351 0.000 1.086 65 F HN 0.368 nan 8.300 nan 0.000 0.564 66 A N 6.887 129.276 122.820 -0.719 0.000 2.549 66 A HA 0.595 4.915 4.320 -0.001 0.000 0.297 66 A C -1.039 176.270 177.584 -0.459 0.000 1.061 66 A CA -0.808 50.979 52.037 -0.417 0.000 0.690 66 A CB 0.915 19.817 19.000 -0.162 0.000 1.287 66 A HN 0.678 nan 8.150 nan 0.000 0.402 67 I N 2.986 123.429 120.570 -0.213 0.000 2.311 67 I HA 0.067 4.237 4.170 -0.001 0.000 0.297 67 I C 1.423 177.511 176.117 -0.047 0.000 1.131 67 I CA 0.073 61.334 61.300 -0.066 0.000 1.289 67 I CB 0.872 38.882 38.000 0.017 0.000 1.446 67 I HN 0.784 nan 8.210 nan 0.000 0.524 68 S N 5.471 121.137 115.700 -0.057 0.000 2.461 68 S HA 0.046 4.516 4.470 -0.001 0.000 0.228 68 S C 0.889 175.474 174.600 -0.025 0.000 1.005 68 S CA 0.172 58.342 58.200 -0.051 0.000 0.942 68 S CB 0.182 63.338 63.200 -0.073 0.000 0.776 68 S HN 0.699 nan 8.310 nan 0.000 0.514 69 R N 0.029 120.522 120.500 -0.013 0.000 2.536 69 R HA 0.571 4.910 4.340 -0.001 0.000 0.269 69 R C -2.106 174.198 176.300 0.006 0.000 1.113 69 R CA -0.256 55.843 56.100 -0.002 0.000 0.948 69 R CB 1.653 31.944 30.300 -0.015 0.000 1.237 69 R HN 0.232 nan 8.270 nan 0.000 0.441 70 A N 3.088 125.919 122.820 0.019 0.000 2.304 70 A HA 0.389 4.708 4.320 -0.001 0.000 0.323 70 A C -0.437 177.137 177.584 -0.017 0.000 1.195 70 A CA -0.615 51.412 52.037 -0.016 0.000 0.826 70 A CB 0.966 19.978 19.000 0.020 0.000 1.184 70 A HN 0.837 nan 8.150 nan 0.000 0.496 71 D N 0.684 121.042 120.400 -0.070 0.000 2.634 71 D HA 0.095 4.734 4.640 -0.001 0.000 0.262 71 D C -0.524 175.758 176.300 -0.031 0.000 1.354 71 D CA 0.799 54.779 54.000 -0.034 0.000 1.028 71 D CB 0.151 40.930 40.800 -0.036 0.000 1.061 71 D HN 0.588 nan 8.370 nan 0.000 0.387 72 D N -0.529 119.818 120.400 -0.089 0.000 2.350 72 D HA 0.333 4.973 4.640 -0.001 0.000 0.245 72 D C -0.625 175.587 176.300 -0.147 0.000 1.036 72 D CA -0.360 53.624 54.000 -0.026 0.000 0.848 72 D CB 1.778 42.578 40.800 0.001 0.000 1.307 72 D HN -0.003 nan 8.370 nan 0.000 0.469 76 S N 1.172 116.947 115.700 0.125 0.000 2.750 76 S HA 0.624 5.093 4.470 -0.001 0.000 0.276 76 S C 0.644 175.346 174.600 0.171 0.000 1.165 76 S CA 1.027 59.297 58.200 0.116 0.000 1.047 76 S CB 0.372 63.624 63.200 0.086 0.000 1.056 76 S HN 2.845 nan 8.310 nan 0.000 0.481 77 G N 4.724 113.597 108.800 0.122 0.000 2.622 77 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.307 77 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.307 77 G C 0.048 175.004 174.900 0.094 0.000 1.226 77 G CA 0.773 45.946 45.100 0.122 0.000 0.997 77 G HN 0.669 nan 8.290 nan 0.000 0.551 78 D N 0.579 121.016 120.400 0.062 0.000 2.328 78 D HA 0.210 4.850 4.640 -0.001 0.000 0.221 78 D C 0.368 176.546 176.300 -0.203 0.000 1.072 78 D CA 0.171 54.114 54.000 -0.096 0.000 0.850 78 D CB 0.023 40.708 40.800 -0.192 0.000 0.922 78 D HN 0.333 nan 8.370 nan 0.000 0.516 79 W N 0.426 121.729 121.300 0.005 0.000 2.449 79 W HA 0.462 5.121 4.660 -0.002 0.000 0.331 79 W C -0.056 176.470 176.519 0.011 0.000 1.119 79 W CA -0.698 56.649 57.345 0.004 0.000 1.240 79 W CB 1.285 30.747 29.460 0.004 0.000 1.251 79 W HN -0.429 nan 8.180 nan 0.000 0.576 80 V N 2.797 122.874 119.914 0.271 0.000 2.531 80 V HA 0.691 4.810 4.120 -0.001 0.000 0.301 80 V C -0.188 176.022 176.094 0.193 0.000 1.034 80 V CA -1.234 61.184 62.300 0.196 0.000 0.865 80 V CB 1.152 33.070 31.823 0.158 0.000 0.995 80 V HN 0.625 nan 8.190 nan 0.000 0.424 81 A N 6.198 129.094 122.820 0.127 0.000 2.290 81 A HA 0.887 5.207 4.320 -0.001 0.000 0.310 81 A C -0.659 176.930 177.584 0.008 0.000 1.202 81 A CA -0.360 51.712 52.037 0.057 0.000 0.837 81 A CB 0.341 19.334 19.000 -0.011 0.000 1.139 81 A HN 0.774 nan 8.150 nan 0.000 0.509 82 I N 2.522 123.074 120.570 -0.031 0.000 2.382 82 I HA 0.298 4.467 4.170 -0.001 0.000 0.286 82 I C 0.472 176.523 176.117 -0.110 0.000 1.002 82 I CA -0.317 60.875 61.300 -0.180 0.000 1.135 82 I CB 2.116 39.977 38.000 -0.233 0.000 1.288 82 I HN 0.689 nan 8.210 nan 0.000 0.448 83 T N 5.316 119.791 114.554 -0.132 0.000 2.889 83 T HA 0.804 5.153 4.350 -0.001 0.000 0.291 83 T C -0.369 174.292 174.700 -0.066 0.000 0.995 83 T CA -0.555 61.505 62.100 -0.068 0.000 1.092 83 T CB 1.216 70.047 68.868 -0.061 0.000 0.954 83 T HN 0.446 nan 8.240 nan 0.000 0.506 84 L N -1.529 119.695 121.223 0.002 0.000 2.892 84 L HA 0.780 5.119 4.340 -0.001 0.000 0.269 84 L C -1.038 175.856 176.870 0.040 0.000 1.058 84 L CA -1.131 53.723 54.840 0.023 0.000 0.923 84 L CB 1.603 43.697 42.059 0.058 0.000 1.518 84 L HN 0.771 nan 8.230 nan 0.000 0.402 85 E N 0.259 120.471 120.200 0.020 0.000 2.222 85 E HA 0.674 5.023 4.350 -0.001 0.000 0.267 85 E C -1.873 174.727 176.600 0.001 0.000 0.884 85 E CA -0.700 55.666 56.400 -0.057 0.000 0.764 85 E CB 1.843 31.488 29.700 -0.093 0.000 1.169 85 E HN 0.584 nan 8.360 nan 0.000 0.413 86 F N 1.145 121.029 119.950 -0.110 0.000 2.579 86 F HA 0.787 5.314 4.527 -0.001 0.000 0.324 86 F C -0.589 175.048 175.800 -0.271 0.000 1.058 86 F CA -0.765 57.091 58.000 -0.240 0.000 0.944 86 F CB 1.510 40.347 39.000 -0.272 0.000 1.245 86 F HN 0.348 nan 8.300 nan 0.000 0.477 87 S N 0.197 115.780 115.700 -0.194 0.000 2.671 87 S HA 1.017 5.486 4.470 -0.001 0.000 0.277 87 S C -0.705 173.747 174.600 -0.248 0.000 1.165 87 S CA -0.401 57.663 58.200 -0.227 0.000 0.822 87 S CB 1.368 64.469 63.200 -0.166 0.000 1.150 87 S HN 2.052 nan 8.310 nan 0.000 0.479 88 G N -0.537 108.163 108.800 -0.166 0.000 2.325 88 G HA2 0.473 4.432 3.960 -0.001 0.000 0.297 88 G HA3 0.473 4.432 3.960 -0.001 0.000 0.297 88 G C -2.367 172.641 174.900 0.180 0.000 1.448 88 G CA -0.561 44.548 45.100 0.015 0.000 0.838 88 G HN 0.889 nan 8.290 nan 0.000 0.579 89 Q N -0.438 119.576 119.800 0.355 0.000 2.374 89 Q HA 0.766 5.105 4.340 -0.001 0.000 0.250 89 Q C -0.721 175.394 176.000 0.192 0.000 0.918 89 Q CA 0.430 56.386 55.803 0.255 0.000 0.778 89 Q CB 1.224 30.032 28.738 0.116 0.000 1.328 89 Q HN 2.057 nan 8.270 nan 0.000 0.445 90 A N 3.088 125.967 122.820 0.098 0.000 2.597 90 A HA 0.654 4.973 4.320 -0.001 0.000 0.292 90 A C -0.800 176.654 177.584 -0.217 0.000 1.057 90 A CA -0.414 51.508 52.037 -0.191 0.000 0.674 90 A CB 0.850 19.534 19.000 -0.527 0.000 1.278 90 A HN 0.641 nan 8.150 nan 0.000 0.416 91 N N -0.154 118.445 118.700 -0.167 0.000 2.708 91 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 91 N C 1.055 176.541 175.510 -0.040 0.000 1.097 91 N CA 2.972 55.959 53.050 -0.105 0.000 0.710 91 N CB -1.232 37.171 38.487 -0.139 0.000 1.032 91 N HN 2.442 nan 8.380 nan 0.000 0.551 92 G N -2.929 105.861 108.800 -0.017 0.000 2.162 92 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 92 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 92 G C -0.059 174.863 174.900 0.036 0.000 0.976 92 G CA 0.398 45.505 45.100 0.011 0.000 0.655 92 G HN 0.537 nan 8.290 nan 0.000 0.533 93 V N 1.287 121.240 119.914 0.066 0.000 2.384 93 V HA 0.566 4.685 4.120 -0.001 0.000 0.287 93 V C 0.509 176.702 176.094 0.165 0.000 1.020 93 V CA -0.224 62.149 62.300 0.122 0.000 0.850 93 V CB 1.741 33.677 31.823 0.187 0.000 0.987 93 V HN 0.237 nan 8.190 nan 0.000 0.436 94 T N 6.656 121.263 114.554 0.088 0.000 2.723 94 T HA 0.411 4.760 4.350 -0.001 0.000 0.297 94 T C -0.325 174.372 174.700 -0.004 0.000 0.925 94 T CA -0.016 62.116 62.100 0.052 0.000 1.030 94 T CB 0.490 69.369 68.868 0.018 0.000 0.905 94 T HN 0.396 nan 8.240 nan 0.000 0.502 95 L N 4.348 125.529 121.223 -0.071 0.000 2.275 95 L HA 0.619 4.959 4.340 -0.001 0.000 0.288 95 L C -0.114 176.623 176.870 -0.222 0.000 1.046 95 L CA 0.058 54.766 54.840 -0.220 0.000 0.805 95 L CB 0.617 42.325 42.059 -0.586 0.000 1.193 95 L HN 0.528 nan 8.230 nan 0.000 0.426 96 K N 5.034 125.288 120.400 -0.243 0.000 2.670 96 K HA 0.422 4.742 4.320 -0.001 0.000 0.274 96 K C -1.876 174.531 176.600 -0.323 0.000 1.068 96 K CA -0.441 55.686 56.287 -0.267 0.000 0.967 96 K CB 0.869 33.270 32.500 -0.165 0.000 1.297 96 K HN 0.832 nan 8.250 nan 0.000 0.477 97 Q N 1.956 121.448 119.800 -0.513 0.000 2.647 97 Q HA 0.584 4.923 4.340 -0.001 0.000 0.283 97 Q C -1.498 174.169 176.000 -0.555 0.000 0.943 97 Q CA -1.225 54.291 55.803 -0.478 0.000 0.813 97 Q CB 1.120 29.588 28.738 -0.450 0.000 1.477 97 Q HN 0.456 nan 8.270 nan 0.000 0.393 98 A N 0.473 123.123 122.820 -0.284 0.000 2.425 98 A HA 0.741 5.060 4.320 -0.001 0.000 0.242 98 A C 0.358 177.915 177.584 -0.046 0.000 1.077 98 A CA 0.786 52.733 52.037 -0.150 0.000 0.781 98 A CB 0.168 19.129 19.000 -0.065 0.000 1.020 98 A HN 0.985 nan 8.150 nan 0.000 0.494 99 G N -1.415 107.471 108.800 0.143 0.000 2.682 99 G HA2 0.587 4.546 3.960 -0.001 0.000 0.290 99 G HA3 0.587 4.546 3.960 -0.001 0.000 0.290 99 G C -1.653 173.387 174.900 0.233 0.000 1.425 99 G CA -0.359 44.962 45.100 0.369 0.000 0.807 99 G HN 1.187 nan 8.290 nan 0.000 0.482 100 V N 0.530 120.599 119.914 0.258 0.000 2.686 100 V HA 0.449 4.568 4.120 -0.001 0.000 0.306 100 V C -1.466 174.778 176.094 0.251 0.000 1.065 100 V CA -0.901 61.493 62.300 0.157 0.000 0.894 100 V CB 2.050 33.865 31.823 -0.013 0.000 1.004 100 V HN 0.672 nan 8.190 nan 0.000 0.424 101 D N 4.075 124.577 120.400 0.170 0.000 2.233 101 D HA 0.524 5.163 4.640 -0.001 0.000 0.240 101 D C -0.681 175.711 176.300 0.153 0.000 1.074 101 D CA -0.245 53.853 54.000 0.162 0.000 0.838 101 D CB 1.726 42.611 40.800 0.142 0.000 1.124 101 D HN 0.156 nan 8.370 nan 0.000 0.475 102 L N 3.354 124.702 121.223 0.208 0.000 2.287 102 L HA 0.467 4.806 4.340 -0.001 0.000 0.287 102 L C -0.577 176.477 176.870 0.306 0.000 1.022 102 L CA -0.460 54.546 54.840 0.277 0.000 0.814 102 L CB 0.863 43.099 42.059 0.295 0.000 1.217 102 L HN 0.293 nan 8.230 nan 0.000 0.420 103 L N 4.187 125.565 121.223 0.258 0.000 2.346 103 L HA 0.569 4.908 4.340 -0.001 0.000 0.276 103 L C 0.031 176.806 176.870 -0.158 0.000 1.006 103 L CA -0.691 54.150 54.840 0.001 0.000 0.817 103 L CB 2.453 44.425 42.059 -0.145 0.000 1.272 103 L HN 0.512 nan 8.230 nan 0.000 0.421 104 R N 3.134 123.261 120.500 -0.621 0.000 2.294 104 R HA 0.710 5.049 4.340 -0.001 0.000 0.319 104 R C -1.267 174.730 176.300 -0.504 0.000 0.984 104 R CA -0.379 55.104 56.100 -1.028 0.000 0.861 104 R CB 1.032 30.380 30.300 -1.587 0.000 1.104 104 R HN 0.590 nan 8.270 nan 0.000 0.451 105 I N 3.120 123.468 120.570 -0.372 0.000 2.465 105 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 105 I C -0.583 175.430 176.117 -0.172 0.000 1.014 105 I CA -0.497 60.677 61.300 -0.210 0.000 1.093 105 I CB 2.172 40.092 38.000 -0.133 0.000 1.267 105 I HN 0.560 nan 8.210 nan 0.000 0.431 106 E N 5.006 125.129 120.200 -0.128 0.000 2.290 106 E HA 0.213 4.563 4.350 -0.001 0.000 0.274 106 E C -1.353 175.210 176.600 -0.061 0.000 0.889 106 E CA -0.671 55.673 56.400 -0.094 0.000 0.760 106 E CB 1.740 31.382 29.700 -0.098 0.000 1.206 106 E HN 0.538 nan 8.360 nan 0.000 0.419 107 D N 1.963 122.337 120.400 -0.044 0.000 2.708 107 D HA -0.213 4.426 4.640 -0.001 0.000 0.236 107 D C 0.787 177.072 176.300 -0.024 0.000 1.146 107 D CA 1.792 55.775 54.000 -0.029 0.000 0.662 107 D CB -1.203 39.582 40.800 -0.026 0.000 1.059 107 D HN 1.008 nan 8.370 nan 0.000 0.428 108 G N -0.996 107.789 108.800 -0.026 0.000 2.176 108 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.253 108 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.253 108 G C 0.237 175.129 174.900 -0.013 0.000 0.979 108 G CA 0.685 45.776 45.100 -0.015 0.000 0.641 108 G HN 0.482 nan 8.290 nan 0.000 0.530 109 K N -0.389 119.994 120.400 -0.028 0.000 2.426 109 K HA 0.592 4.911 4.320 -0.001 0.000 0.251 109 K C -0.236 176.328 176.600 -0.059 0.000 0.941 109 K CA -1.096 55.176 56.287 -0.025 0.000 0.808 109 K CB 2.189 34.680 32.500 -0.016 0.000 1.265 109 K HN 0.115 nan 8.250 nan 0.000 0.432 110 I N 2.983 123.519 120.570 -0.058 0.000 2.421 110 I HA -0.060 4.109 4.170 -0.001 0.000 0.291 110 I C 1.453 177.515 176.117 -0.091 0.000 1.089 110 I CA -0.092 61.139 61.300 -0.115 0.000 1.354 110 I CB 0.594 38.500 38.000 -0.156 0.000 1.413 110 I HN 0.469 nan 8.210 nan 0.000 0.513 111 V N 1.618 121.449 119.914 -0.137 0.000 3.565 111 V HA 0.313 4.432 4.120 -0.001 0.000 0.260 111 V C 0.535 176.566 176.094 -0.105 0.000 1.231 111 V CA 0.368 62.605 62.300 -0.105 0.000 1.100 111 V CB -0.153 31.600 31.823 -0.117 0.000 0.807 111 V HN 0.787 nan 8.190 nan 0.000 0.454 112 E N -0.437 119.662 120.200 -0.169 0.000 2.352 112 E HA 0.652 5.001 4.350 -0.001 0.000 0.280 112 E C -2.080 174.447 176.600 -0.121 0.000 0.930 112 E CA -0.532 55.801 56.400 -0.112 0.000 0.765 112 E CB 3.046 32.702 29.700 -0.074 0.000 1.219 112 E HN 0.070 nan 8.360 nan 0.000 0.434 113 V N 3.731 123.575 119.914 -0.117 0.000 2.577 113 V HA 0.558 4.677 4.120 -0.001 0.000 0.303 113 V C -0.619 175.373 176.094 -0.171 0.000 1.042 113 V CA -0.705 61.422 62.300 -0.288 0.000 0.872 113 V CB 1.892 33.211 31.823 -0.839 0.000 0.998 113 V HN 0.609 nan 8.190 nan 0.000 0.423 114 R N 4.633 125.122 120.500 -0.017 0.000 2.502 114 R HA 0.696 5.035 4.340 -0.001 0.000 0.300 114 R C -1.724 174.500 176.300 -0.127 0.000 0.984 114 R CA -0.593 55.477 56.100 -0.050 0.000 0.882 114 R CB 1.403 31.715 30.300 0.019 0.000 1.180 114 R HN 0.699 nan 8.270 nan 0.000 0.444 115 L N 4.693 125.758 121.223 -0.264 0.000 2.334 115 L HA 0.598 4.937 4.340 -0.001 0.000 0.275 115 L C -0.879 175.817 176.870 -0.289 0.000 1.036 115 L CA -0.745 54.020 54.840 -0.126 0.000 0.807 115 L CB 1.218 43.230 42.059 -0.079 0.000 1.231 115 L HN 0.533 nan 8.230 nan 0.000 0.438 116 F N -0.142 119.852 119.950 0.074 0.000 2.556 116 F HA 0.475 5.002 4.527 -0.001 0.000 0.314 116 F C 0.016 175.937 175.800 0.203 0.000 1.106 116 F CA -0.456 57.606 58.000 0.104 0.000 0.911 116 F CB 2.389 41.425 39.000 0.061 0.000 1.190 116 F HN 0.268 nan 8.300 nan 0.000 0.448 117 S N 0.679 116.615 115.700 0.393 0.000 2.526 117 S HA 0.620 5.089 4.470 -0.001 0.000 0.293 117 S C 0.484 175.253 174.600 0.282 0.000 1.092 117 S CA -0.389 58.076 58.200 0.443 0.000 0.980 117 S CB 1.886 65.394 63.200 0.514 0.000 1.048 117 S HN 0.769 nan 8.310 nan 0.000 0.483 118 A N 1.050 123.983 122.820 0.188 0.000 2.067 118 A HA 0.102 4.421 4.320 -0.001 0.000 0.217 118 A C 0.622 178.253 177.584 0.078 0.000 1.156 118 A CA 1.062 53.154 52.037 0.092 0.000 0.683 118 A CB -0.078 18.929 19.000 0.012 0.000 0.808 118 A HN 0.661 nan 8.150 nan 0.000 0.455 119 D N -1.408 119.048 120.400 0.093 0.000 2.363 119 D HA 0.316 4.955 4.640 -0.001 0.000 0.258 119 D C 0.527 176.912 176.300 0.142 0.000 1.259 119 D CA -0.349 53.701 54.000 0.083 0.000 0.921 119 D CB 1.058 41.874 40.800 0.027 0.000 1.201 119 D HN 0.056 nan 8.370 nan 0.000 0.524 120 Q N 1.036 120.931 119.800 0.159 0.000 2.230 120 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 120 Q C 1.365 177.478 176.000 0.189 0.000 0.963 120 Q CA 1.586 57.511 55.803 0.203 0.000 0.866 120 Q CB 0.091 28.936 28.738 0.178 0.000 0.931 120 Q HN 0.386 nan 8.270 nan 0.000 0.452 121 T N 0.302 114.938 114.554 0.137 0.000 2.746 121 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 121 T C 1.516 176.292 174.700 0.126 0.000 1.039 121 T CA 1.566 63.738 62.100 0.120 0.000 1.142 121 T CB -0.183 68.736 68.868 0.084 0.000 0.866 121 T HN 0.479 nan 8.240 nan 0.000 0.444 122 Q N 0.557 120.423 119.800 0.110 0.000 2.079 122 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 122 Q C 2.321 178.403 176.000 0.137 0.000 0.974 122 Q CA 1.359 57.221 55.803 0.097 0.000 0.840 122 Q CB -0.081 28.686 28.738 0.050 0.000 0.898 122 Q HN 0.568 nan 8.270 nan 0.000 0.430 123 E N -0.077 120.232 120.200 0.181 0.000 2.106 123 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 123 E C 1.392 178.146 176.600 0.256 0.000 0.984 123 E CA 1.276 57.808 56.400 0.219 0.000 0.806 123 E CB 0.117 30.037 29.700 0.366 0.000 0.750 123 E HN 0.414 nan 8.360 nan 0.000 0.458 124 D N 0.151 120.740 120.400 0.315 0.000 2.123 124 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 124 D C 1.748 178.195 176.300 0.245 0.000 0.992 124 D CA 1.397 55.615 54.000 0.365 0.000 0.833 124 D CB -0.276 40.704 40.800 0.300 0.000 0.954 124 D HN 0.252 nan 8.370 nan 0.000 0.455 125 A N 0.103 123.031 122.820 0.180 0.000 1.930 125 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 125 A C 2.099 179.748 177.584 0.109 0.000 1.175 125 A CA 0.828 52.942 52.037 0.128 0.000 0.627 125 A CB -0.938 18.124 19.000 0.104 0.000 0.815 125 A HN 0.246 nan 8.150 nan 0.000 0.443 126 F N -0.733 119.172 119.950 -0.076 0.000 2.069 126 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 126 F C 2.006 177.684 175.800 -0.203 0.000 1.113 126 F CA 1.992 59.863 58.000 -0.215 0.000 1.214 126 F CB -0.431 38.331 39.000 -0.397 0.000 0.978 126 F HN 0.413 nan 8.300 nan 0.000 0.474 127 W N 0.509 121.820 121.300 0.019 0.000 2.453 127 W HA 0.289 4.948 4.660 -0.001 0.000 0.289 127 W C 1.543 178.001 176.519 -0.102 0.000 1.215 127 W CA 0.753 58.041 57.345 -0.095 0.000 1.297 127 W CB -0.834 28.470 29.460 -0.259 0.000 1.113 127 W HN 0.421 nan 8.180 nan 0.000 0.551 128 G N 0.521 109.419 108.800 0.164 0.000 2.782 128 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.228 128 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.228 128 G C -0.242 174.692 174.900 0.055 0.000 1.372 128 G CA -0.868 44.282 45.100 0.082 0.000 0.862 128 G HN -0.023 nan 8.290 nan 0.000 0.547 129 R N 0.000 120.508 120.500 0.014 0.000 2.786 129 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 129 R CA 0.000 56.085 56.100 -0.026 0.000 0.921 129 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535