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 2g9n_1_A DATA FIRST_RESID 21 DATA SEQUENCE GVIESNWNEI VDSFDDMNLS ESLLRGIYAY GFEXPSAIQQ RAILPCIXGY DATA SEQUENCE DVIAQAQSGT GXTATFAISI LQQIELDLXA TQALVLAPTR ELAQQIQXVV DATA SEQUENCE MALGDYMGAS CHACIGXXNV RAEVQXLQME APHIIVGTPG RVFDMLNRRY DATA SEQUENCE LSPXYIXMFV LDEADEMLSR GFXDQIYDIF QXLNSNTQVV LLSATMPSDV DATA SEQUENCE LEVTXXFMRD PIRILV 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.913 174.900 0.021 0.000 0.946 21 G CA 0.000 45.112 45.100 0.020 0.000 0.502 22 V N 1.471 121.396 119.914 0.019 0.000 2.443 22 V HA 0.543 4.663 4.120 -0.000 0.000 0.293 22 V C 0.440 176.546 176.094 0.020 0.000 1.021 22 V CA -0.665 61.647 62.300 0.020 0.000 0.848 22 V CB 1.119 32.953 31.823 0.018 0.000 0.998 22 V HN 0.882 nan 8.190 nan 0.000 0.424 23 I N 1.116 121.700 120.570 0.023 0.000 2.664 23 I HA 0.726 4.896 4.170 -0.000 0.000 0.308 23 I C -0.105 176.027 176.117 0.026 0.000 0.984 23 I CA -0.487 60.827 61.300 0.023 0.000 1.213 23 I CB 1.550 39.565 38.000 0.026 0.000 1.379 23 I HN 0.675 nan 8.210 nan 0.000 0.501 24 E N 3.145 123.360 120.200 0.026 0.000 2.133 24 E HA 0.312 4.662 4.350 -0.000 0.000 0.274 24 E C -0.741 175.883 176.600 0.039 0.000 0.930 24 E CA -0.617 55.800 56.400 0.029 0.000 0.770 24 E CB 1.369 31.083 29.700 0.024 0.000 1.104 24 E HN 0.760 nan 8.360 nan 0.000 0.403 25 S N 3.139 118.867 115.700 0.047 0.000 2.558 25 S HA -0.053 4.417 4.470 -0.000 0.000 0.287 25 S C 0.666 175.313 174.600 0.079 0.000 1.321 25 S CA 0.338 58.579 58.200 0.068 0.000 1.048 25 S CB 0.183 63.422 63.200 0.066 0.000 0.844 25 S HN 0.777 nan 8.310 nan 0.000 0.512 26 N N 0.221 118.996 118.700 0.125 0.000 1.986 26 N HA -0.005 4.735 4.740 -0.000 0.000 0.227 26 N C -0.684 174.999 175.510 0.287 0.000 1.387 26 N CA -0.323 52.819 53.050 0.152 0.000 0.810 26 N CB -0.002 38.557 38.487 0.119 0.000 1.140 26 N HN 0.677 nan 8.380 nan 0.000 0.504 27 W N 1.803 123.105 121.300 0.003 0.000 2.578 27 W HA 0.364 5.024 4.660 -0.000 0.000 0.346 27 W C 0.191 176.718 176.519 0.013 0.000 1.075 27 W CA -0.539 56.812 57.345 0.010 0.000 1.233 27 W CB 1.389 30.867 29.460 0.031 0.000 1.358 27 W HN -0.111 nan 8.180 nan 0.000 0.574 28 N N 1.737 120.067 118.700 -0.616 0.000 2.322 28 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 28 N C -0.231 175.078 175.510 -0.334 0.000 1.037 28 N CA 0.548 53.312 53.050 -0.478 0.000 0.869 28 N CB -0.525 37.615 38.487 -0.578 0.000 1.036 28 N HN 0.483 nan 8.380 nan 0.000 0.439 29 E N 1.281 121.227 120.200 -0.423 0.000 2.452 29 E HA 0.225 4.574 4.350 -0.000 0.000 0.261 29 E C -0.228 176.358 176.600 -0.022 0.000 0.987 29 E CA 0.374 56.688 56.400 -0.143 0.000 0.926 29 E CB 0.958 30.651 29.700 -0.013 0.000 0.934 29 E HN 0.312 nan 8.360 nan 0.000 0.452 30 I N 2.185 122.741 120.570 -0.024 0.000 2.582 30 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 30 I C -0.974 175.133 176.117 -0.017 0.000 1.066 30 I CA -1.201 60.095 61.300 -0.007 0.000 1.053 30 I CB 2.128 40.119 38.000 -0.015 0.000 1.241 30 I HN 0.263 nan 8.210 nan 0.000 0.421 31 V N 4.358 124.257 119.914 -0.024 0.000 2.482 31 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 31 V C -0.095 175.947 176.094 -0.087 0.000 1.026 31 V CA -0.557 61.718 62.300 -0.042 0.000 0.856 31 V CB 1.650 33.457 31.823 -0.028 0.000 1.001 31 V HN 0.873 nan 8.190 nan 0.000 0.424 32 D N 1.796 122.147 120.400 -0.083 0.000 2.349 32 D HA 0.094 4.734 4.640 -0.000 0.000 0.214 32 D C 0.561 176.771 176.300 -0.149 0.000 1.063 32 D CA 0.183 54.118 54.000 -0.108 0.000 0.847 32 D CB 0.895 41.656 40.800 -0.064 0.000 0.933 32 D HN 0.393 nan 8.370 nan 0.000 0.513 33 S N -0.947 114.666 115.700 -0.146 0.000 2.571 33 S HA 0.370 4.839 4.470 -0.000 0.000 0.284 33 S C -0.076 174.460 174.600 -0.106 0.000 1.128 33 S CA -0.724 57.410 58.200 -0.110 0.000 0.970 33 S CB 0.291 63.494 63.200 0.005 0.000 1.039 33 S HN -0.077 nan 8.310 nan 0.000 0.485 34 F N 2.157 122.126 119.950 0.032 0.000 2.269 34 F HA -0.023 4.504 4.527 0.000 0.000 0.301 34 F C 1.994 177.764 175.800 -0.050 0.000 1.082 34 F CA 0.851 58.813 58.000 -0.063 0.000 1.360 34 F CB -0.280 38.601 39.000 -0.198 0.000 1.041 34 F HN 0.538 nan 8.300 nan 0.000 0.512 35 D N -0.036 120.493 120.400 0.214 0.000 2.228 35 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 35 D C 1.157 177.505 176.300 0.079 0.000 0.988 35 D CA 1.311 55.399 54.000 0.145 0.000 0.864 35 D CB -0.319 40.574 40.800 0.156 0.000 0.928 35 D HN 0.309 nan 8.370 nan 0.000 0.469 36 D N -0.904 119.531 120.400 0.059 0.000 2.368 36 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 36 D C 1.180 177.496 176.300 0.026 0.000 1.112 36 D CA -0.013 54.006 54.000 0.032 0.000 0.834 36 D CB 0.159 40.969 40.800 0.016 0.000 0.953 36 D HN 0.230 nan 8.370 nan 0.000 0.505 37 M N -0.544 119.077 119.600 0.035 0.000 2.383 37 M HA 0.114 4.594 4.480 -0.000 0.000 0.247 37 M C -0.268 176.043 176.300 0.017 0.000 1.117 37 M CA 0.015 55.333 55.300 0.030 0.000 0.995 37 M CB -0.180 32.449 32.600 0.049 0.000 1.480 37 M HN -0.148 nan 8.290 nan 0.000 0.485 38 N N 0.954 119.663 118.700 0.015 0.000 2.735 38 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 38 N C -0.954 174.552 175.510 -0.007 0.000 1.083 38 N CA 0.008 53.061 53.050 0.005 0.000 0.703 38 N CB -1.112 37.377 38.487 0.004 0.000 1.005 38 N HN 0.329 nan 8.380 nan 0.000 0.550 39 L N 0.105 121.320 121.223 -0.014 0.000 2.439 39 L HA 0.313 4.652 4.340 -0.000 0.000 0.261 39 L C 1.269 178.119 176.870 -0.033 0.000 1.153 39 L CA -0.615 54.203 54.840 -0.036 0.000 0.808 39 L CB 0.830 42.849 42.059 -0.067 0.000 1.126 39 L HN 0.200 nan 8.230 nan 0.000 0.460 40 S N 0.136 115.813 115.700 -0.037 0.000 2.572 40 S HA 0.025 4.495 4.470 -0.000 0.000 0.279 40 S C 0.870 175.455 174.600 -0.025 0.000 1.341 40 S CA -0.357 57.828 58.200 -0.025 0.000 1.043 40 S CB 0.874 64.061 63.200 -0.022 0.000 0.887 40 S HN 0.719 nan 8.310 nan 0.000 0.516 41 E N 1.615 121.810 120.200 -0.007 0.000 2.097 41 E HA -0.177 4.172 4.350 -0.000 0.000 0.196 41 E C 2.134 178.733 176.600 -0.001 0.000 1.000 41 E CA 1.851 58.252 56.400 0.001 0.000 0.804 41 E CB -0.198 29.513 29.700 0.018 0.000 0.740 41 E HN 0.923 nan 8.360 nan 0.000 0.454 42 S N 0.190 115.900 115.700 0.017 0.000 2.470 42 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 42 S C 1.886 176.497 174.600 0.018 0.000 1.006 42 S CA 0.086 58.317 58.200 0.051 0.000 0.934 42 S CB -0.014 63.250 63.200 0.108 0.000 0.778 42 S HN 0.101 nan 8.310 nan 0.000 0.517 43 L N 1.551 122.758 121.223 -0.027 0.000 1.994 43 L HA 0.107 4.446 4.340 -0.000 0.000 0.208 43 L C 2.224 178.989 176.870 -0.175 0.000 1.071 43 L CA 1.565 56.357 54.840 -0.081 0.000 0.745 43 L CB -1.175 40.830 42.059 -0.090 0.000 0.892 43 L HN 0.379 nan 8.230 nan 0.000 0.431 44 L N -0.196 120.915 121.223 -0.186 0.000 2.012 44 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 44 L C 2.739 179.426 176.870 -0.305 0.000 1.073 44 L CA 1.813 56.471 54.840 -0.304 0.000 0.748 44 L CB -0.659 41.277 42.059 -0.205 0.000 0.891 44 L HN 0.268 nan 8.230 nan 0.000 0.431 45 R N -0.789 119.614 120.500 -0.162 0.000 2.096 45 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 45 R C 2.183 178.236 176.300 -0.412 0.000 1.139 45 R CA 1.361 57.353 56.100 -0.180 0.000 0.952 45 R CB -1.025 29.210 30.300 -0.107 0.000 0.854 45 R HN 0.621 nan 8.270 nan 0.000 0.436 46 G N 1.089 109.639 108.800 -0.415 0.000 2.446 46 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 46 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 46 G C 1.447 176.230 174.900 -0.195 0.000 1.168 46 G CA 0.806 45.666 45.100 -0.400 0.000 0.771 46 G HN 0.196 nan 8.290 nan 0.000 0.551 47 I N -0.503 119.923 120.570 -0.239 0.000 2.163 47 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 47 I C 2.473 178.583 176.117 -0.011 0.000 1.085 47 I CA 1.125 62.282 61.300 -0.237 0.000 1.347 47 I CB -0.243 37.334 38.000 -0.706 0.000 1.044 47 I HN 0.114 nan 8.210 nan 0.000 0.408 48 Y N 0.439 120.689 120.300 -0.083 0.000 2.314 48 Y HA -0.024 4.526 4.550 -0.001 0.000 0.293 48 Y C 2.550 178.418 175.900 -0.055 0.000 1.129 48 Y CA 0.492 58.571 58.100 -0.034 0.000 1.201 48 Y CB -1.060 37.377 38.460 -0.038 0.000 0.999 48 Y HN 0.103 nan 8.280 nan 0.000 0.541 49 A N -1.154 121.660 122.820 -0.009 0.000 2.015 49 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 49 A C 2.069 179.659 177.584 0.009 0.000 1.163 49 A CA 1.151 53.143 52.037 -0.075 0.000 0.646 49 A CB -1.133 17.662 19.000 -0.342 0.000 0.806 49 A HN 0.546 nan 8.150 nan 0.000 0.448 50 Y N -0.338 119.922 120.300 -0.066 0.000 2.200 50 Y HA 0.164 4.713 4.550 -0.000 0.000 0.290 50 Y C 1.740 177.533 175.900 -0.178 0.000 1.137 50 Y CA 1.904 59.951 58.100 -0.088 0.000 1.163 50 Y CB 0.100 38.534 38.460 -0.043 0.000 0.988 50 Y HN 0.435 nan 8.280 nan 0.000 0.518 51 G N -2.124 106.721 108.800 0.076 0.000 2.273 51 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.162 51 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.162 51 G C -0.189 174.714 174.900 0.005 0.000 1.006 51 G CA -0.365 44.725 45.100 -0.016 0.000 0.704 51 G HN 0.128 nan 8.290 nan 0.000 0.487 52 F N 1.987 122.074 119.950 0.229 0.000 2.563 52 F HA 0.511 5.038 4.527 -0.001 0.000 0.363 52 F C 1.113 177.117 175.800 0.339 0.000 1.123 52 F CA 0.240 58.363 58.000 0.206 0.000 1.307 52 F CB 0.617 39.600 39.000 -0.027 0.000 1.115 52 F HN -0.046 nan 8.300 nan 0.000 0.592 56 S N 0.184 115.857 115.700 -0.046 0.000 2.617 56 S HA 0.549 5.019 4.470 -0.000 0.000 0.259 56 S C 1.431 176.017 174.600 -0.024 0.000 1.301 56 S CA 0.014 58.210 58.200 -0.006 0.000 0.984 56 S CB 0.794 64.016 63.200 0.038 0.000 0.954 56 S HN 0.689 nan 8.310 nan 0.000 0.572 57 A N 0.760 123.578 122.820 -0.004 0.000 1.892 57 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 57 A C 2.081 179.669 177.584 0.007 0.000 1.188 57 A CA 1.808 53.844 52.037 -0.000 0.000 0.631 57 A CB -1.154 17.853 19.000 0.012 0.000 0.822 57 A HN 0.866 nan 8.150 nan 0.000 0.447 58 I N 0.014 120.594 120.570 0.017 0.000 2.208 58 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 58 I C 2.442 178.568 176.117 0.015 0.000 1.097 58 I CA 1.986 63.301 61.300 0.026 0.000 1.363 58 I CB -0.562 37.459 38.000 0.035 0.000 1.051 58 I HN 0.473 nan 8.210 nan 0.000 0.413 59 Q N -0.590 119.206 119.800 -0.008 0.000 2.167 59 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 59 Q C 2.182 178.154 176.000 -0.047 0.000 0.970 59 Q CA 1.414 57.202 55.803 -0.025 0.000 0.855 59 Q CB -0.193 28.524 28.738 -0.035 0.000 0.911 59 Q HN 0.623 nan 8.270 nan 0.000 0.438 60 Q N -0.015 119.748 119.800 -0.061 0.000 2.224 60 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 60 Q C 1.748 177.750 176.000 0.003 0.000 0.970 60 Q CA 1.020 56.786 55.803 -0.061 0.000 0.865 60 Q CB 0.146 28.847 28.738 -0.062 0.000 0.922 60 Q HN 0.241 nan 8.270 nan 0.000 0.445 61 R N -0.922 119.600 120.500 0.036 0.000 2.167 61 R HA 0.185 4.525 4.340 -0.000 0.000 0.201 61 R C 1.762 178.140 176.300 0.130 0.000 1.024 61 R CA 0.840 56.996 56.100 0.094 0.000 1.053 61 R CB 0.246 30.600 30.300 0.090 0.000 0.987 61 R HN 0.086 nan 8.270 nan 0.000 0.493 62 A N 0.417 123.286 122.820 0.082 0.000 2.085 62 A HA 0.169 4.489 4.320 -0.000 0.000 0.208 62 A C 1.905 179.521 177.584 0.054 0.000 1.191 62 A CA 0.106 52.187 52.037 0.073 0.000 0.799 62 A CB -0.027 19.009 19.000 0.061 0.000 0.877 62 A HN 0.068 nan 8.150 nan 0.000 0.473 63 I N 0.081 120.677 120.570 0.043 0.000 2.163 63 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 63 I C 2.349 178.481 176.117 0.025 0.000 1.085 63 I CA 1.308 62.624 61.300 0.026 0.000 1.347 63 I CB -0.310 37.705 38.000 0.024 0.000 1.044 63 I HN 0.295 nan 8.210 nan 0.000 0.408 64 L N 0.629 121.885 121.223 0.054 0.000 2.017 64 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 64 L C -0.160 176.728 176.870 0.029 0.000 1.073 64 L CA 1.389 56.266 54.840 0.061 0.000 0.745 64 L CB -2.044 40.082 42.059 0.111 0.000 0.894 64 L HN 0.229 nan 8.230 nan 0.000 0.432 65 P HA -0.099 nan 4.420 nan 0.000 0.218 65 P C 1.707 178.923 177.300 -0.140 0.000 1.149 65 P CA 1.249 64.304 63.100 -0.075 0.000 0.817 65 P CB -0.161 31.455 31.700 -0.140 0.000 0.785 66 C N -0.444 118.819 119.300 -0.061 0.000 2.432 66 C HA -0.024 4.435 4.460 -0.000 0.000 0.277 66 C C 2.107 177.046 174.990 -0.085 0.000 1.249 66 C CA -0.013 58.974 59.018 -0.052 0.000 1.725 66 C CB -1.316 26.424 27.740 -0.001 0.000 2.028 66 C HN 0.133 nan 8.230 nan 0.000 0.477 70 Y N 1.792 122.034 120.300 -0.097 0.000 2.307 70 Y HA 0.508 5.058 4.550 -0.000 0.000 0.324 70 Y C 0.324 176.160 175.900 -0.107 0.000 1.238 70 Y CA -1.798 56.218 58.100 -0.139 0.000 1.280 70 Y CB 0.555 38.847 38.460 -0.280 0.000 1.248 70 Y HN -0.066 nan 8.280 nan 0.000 0.508 71 D N 1.263 121.720 120.400 0.095 0.000 2.425 71 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 71 D C -0.726 175.577 176.300 0.005 0.000 1.147 71 D CA 0.346 54.372 54.000 0.044 0.000 0.879 71 D CB 0.883 41.706 40.800 0.039 0.000 1.179 71 D HN 0.135 nan 8.370 nan 0.000 0.456 72 V N 3.928 123.845 119.914 0.005 0.000 2.540 72 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 72 V C 0.230 176.324 176.094 0.001 0.000 1.035 72 V CA -0.771 61.523 62.300 -0.011 0.000 0.873 72 V CB 1.747 33.567 31.823 -0.006 0.000 0.992 72 V HN 0.332 nan 8.190 nan 0.000 0.428 73 I N 4.075 124.647 120.570 0.003 0.000 2.355 73 I HA 0.726 4.895 4.170 -0.000 0.000 0.288 73 I C 0.215 176.347 176.117 0.024 0.000 0.999 73 I CA -0.434 60.875 61.300 0.015 0.000 1.163 73 I CB 1.673 39.684 38.000 0.017 0.000 1.316 73 I HN 0.665 nan 8.210 nan 0.000 0.454 74 A N 6.221 129.059 122.820 0.029 0.000 2.291 74 A HA 0.509 4.828 4.320 -0.000 0.000 0.311 74 A C -0.613 176.995 177.584 0.041 0.000 1.224 74 A CA -0.510 51.552 52.037 0.042 0.000 0.821 74 A CB 1.149 20.181 19.000 0.054 0.000 1.172 74 A HN 0.728 nan 8.150 nan 0.000 0.494 75 Q N 1.942 121.766 119.800 0.041 0.000 2.368 75 Q HA 0.648 4.987 4.340 -0.000 0.000 0.256 75 Q C -0.715 175.310 176.000 0.042 0.000 0.980 75 Q CA -0.304 55.523 55.803 0.040 0.000 0.887 75 Q CB 1.078 29.837 28.738 0.035 0.000 1.221 75 Q HN 1.063 nan 8.270 nan 0.000 0.458 76 A N 3.598 126.446 122.820 0.045 0.000 2.589 76 A HA 0.461 4.780 4.320 -0.000 0.000 0.296 76 A C -1.296 176.316 177.584 0.047 0.000 1.062 76 A CA -0.870 51.195 52.037 0.046 0.000 0.686 76 A CB 1.741 20.772 19.000 0.051 0.000 1.282 76 A HN 0.645 nan 8.150 nan 0.000 0.404 77 Q N 0.802 120.628 119.800 0.043 0.000 2.396 77 Q HA 0.432 4.771 4.340 -0.000 0.000 0.221 77 Q C 0.824 176.854 176.000 0.049 0.000 1.025 77 Q CA 0.117 55.946 55.803 0.043 0.000 0.946 77 Q CB 0.679 29.440 28.738 0.037 0.000 1.224 77 Q HN 0.984 nan 8.270 nan 0.000 0.539 78 S N -1.276 114.453 115.700 0.049 0.000 2.568 78 S HA 0.402 4.872 4.470 -0.000 0.000 0.282 78 S C 0.978 175.607 174.600 0.049 0.000 1.338 78 S CA 0.084 58.316 58.200 0.053 0.000 1.045 78 S CB 0.557 63.787 63.200 0.051 0.000 0.873 78 S HN 0.980 nan 8.310 nan 0.000 0.516 79 G N 1.236 110.068 108.800 0.053 0.000 2.143 79 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 79 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 79 G C 0.545 175.478 174.900 0.056 0.000 0.981 79 G CA 0.718 45.850 45.100 0.053 0.000 0.665 79 G HN 1.690 nan 8.290 nan 0.000 0.528 80 T N -2.028 112.559 114.554 0.055 0.000 3.069 80 T HA 0.559 4.909 4.350 -0.000 0.000 0.252 80 T C 1.674 176.406 174.700 0.054 0.000 1.053 80 T CA 1.206 63.337 62.100 0.052 0.000 0.964 80 T CB 1.043 69.939 68.868 0.046 0.000 1.005 80 T HN 2.345 nan 8.240 nan 0.000 0.532 84 A N 1.360 123.885 122.820 -0.492 0.000 1.972 84 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 84 A C 2.215 179.522 177.584 -0.461 0.000 1.169 84 A CA 2.512 54.233 52.037 -0.527 0.000 0.635 84 A CB -1.204 17.376 19.000 -0.699 0.000 0.810 84 A HN 0.497 nan 8.150 nan 0.000 0.446 85 T N 0.511 114.862 114.554 -0.339 0.000 2.652 85 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 85 T C 1.544 176.174 174.700 -0.117 0.000 1.039 85 T CA 2.060 64.061 62.100 -0.165 0.000 1.153 85 T CB -0.562 68.285 68.868 -0.036 0.000 0.863 85 T HN 0.777 nan 8.240 nan 0.000 0.428 86 F N 1.266 121.178 119.950 -0.064 0.000 2.416 86 F HA 0.547 5.073 4.527 -0.001 0.000 0.296 86 F C 2.411 178.170 175.800 -0.069 0.000 1.099 86 F CA -0.052 57.912 58.000 -0.060 0.000 1.427 86 F CB -1.078 37.891 39.000 -0.052 0.000 1.079 86 F HN 0.103 nan 8.300 nan 0.000 0.536 87 A N 1.893 124.520 122.820 -0.322 0.000 1.877 87 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 87 A C 2.317 179.824 177.584 -0.129 0.000 1.186 87 A CA 2.021 53.954 52.037 -0.174 0.000 0.620 87 A CB -1.185 17.631 19.000 -0.305 0.000 0.822 87 A HN 0.495 nan 8.150 nan 0.000 0.443 88 I N -0.085 120.364 120.570 -0.202 0.000 2.202 88 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 88 I C 2.714 178.776 176.117 -0.093 0.000 1.091 88 I CA 1.499 62.690 61.300 -0.181 0.000 1.368 88 I CB -0.419 37.433 38.000 -0.246 0.000 1.058 88 I HN 0.256 nan 8.210 nan 0.000 0.410 89 S N 1.116 116.785 115.700 -0.052 0.000 2.359 89 S HA -0.166 4.303 4.470 -0.000 0.000 0.224 89 S C 2.024 176.619 174.600 -0.008 0.000 1.035 89 S CA 1.402 59.592 58.200 -0.018 0.000 1.018 89 S CB -0.444 62.764 63.200 0.013 0.000 0.876 89 S HN 0.342 nan 8.310 nan 0.000 0.448 90 I N 1.145 121.728 120.570 0.021 0.000 2.226 90 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 90 I C 2.143 178.257 176.117 -0.005 0.000 1.100 90 I CA 1.156 62.472 61.300 0.027 0.000 1.374 90 I CB -0.368 37.678 38.000 0.076 0.000 1.057 90 I HN 0.224 nan 8.210 nan 0.000 0.413 91 L N 0.059 121.269 121.223 -0.021 0.000 2.093 91 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 91 L C 2.610 179.448 176.870 -0.053 0.000 1.085 91 L CA 1.013 55.831 54.840 -0.036 0.000 0.755 91 L CB -0.427 41.606 42.059 -0.043 0.000 0.904 91 L HN 0.254 nan 8.230 nan 0.000 0.435 92 Q N 0.275 120.043 119.800 -0.054 0.000 2.226 92 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 92 Q C 1.973 177.942 176.000 -0.052 0.000 0.975 92 Q CA 1.578 57.348 55.803 -0.054 0.000 0.866 92 Q CB -0.002 28.704 28.738 -0.053 0.000 0.915 92 Q HN 0.507 nan 8.270 nan 0.000 0.440 93 Q N -0.632 119.139 119.800 -0.048 0.000 2.424 93 Q HA 0.097 4.436 4.340 -0.000 0.000 0.204 93 Q C -0.210 175.753 176.000 -0.061 0.000 0.933 93 Q CA -0.281 55.494 55.803 -0.047 0.000 0.929 93 Q CB 0.495 29.213 28.738 -0.033 0.000 1.037 93 Q HN 0.292 nan 8.270 nan 0.000 0.511 94 I N 2.232 122.750 120.570 -0.087 0.000 2.618 94 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 94 I C 0.551 176.568 176.117 -0.168 0.000 1.146 94 I CA 0.402 61.612 61.300 -0.150 0.000 1.425 94 I CB 0.270 38.128 38.000 -0.238 0.000 1.383 94 I HN 0.175 nan 8.210 nan 0.000 0.562 95 E N 6.192 126.297 120.200 -0.159 0.000 2.003 95 E HA 0.134 4.483 4.350 -0.000 0.000 0.279 95 E C 0.745 177.217 176.600 -0.213 0.000 1.132 95 E CA -0.288 56.031 56.400 -0.136 0.000 0.888 95 E CB 0.494 30.145 29.700 -0.082 0.000 1.056 95 E HN 0.534 nan 8.360 nan 0.000 0.399 96 L N 3.634 124.735 121.223 -0.204 0.000 2.141 96 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 96 L C 1.058 177.925 176.870 -0.006 0.000 1.094 96 L CA 0.761 55.470 54.840 -0.219 0.000 0.763 96 L CB -0.036 41.958 42.059 -0.109 0.000 0.908 96 L HN 0.511 nan 8.230 nan 0.000 0.437 97 D N -0.249 120.144 120.400 -0.013 0.000 2.349 97 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 97 D C 0.556 176.856 176.300 -0.000 0.000 1.029 97 D CA 0.262 54.270 54.000 0.013 0.000 0.879 97 D CB 0.227 41.021 40.800 -0.009 0.000 0.906 97 D HN 0.097 nan 8.370 nan 0.000 0.528 101 T N 1.907 116.491 114.554 0.050 0.000 2.799 101 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 101 T C 0.898 175.663 174.700 0.108 0.000 0.947 101 T CA 0.611 62.748 62.100 0.061 0.000 1.141 101 T CB 0.627 69.510 68.868 0.025 0.000 0.891 101 T HN 0.579 nan 8.240 nan 0.000 0.533 102 Q N 1.097 120.957 119.800 0.100 0.000 2.211 102 Q HA 0.449 4.789 4.340 -0.000 0.000 0.242 102 Q C 0.261 176.300 176.000 0.066 0.000 0.825 102 Q CA -0.220 55.638 55.803 0.093 0.000 0.951 102 Q CB 1.067 29.847 28.738 0.070 0.000 1.130 102 Q HN 0.720 nan 8.270 nan 0.000 0.496 103 A N 0.995 123.854 122.820 0.065 0.000 2.549 103 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 103 A C -2.111 175.510 177.584 0.062 0.000 1.061 103 A CA -0.538 51.536 52.037 0.060 0.000 0.690 103 A CB 1.615 20.650 19.000 0.058 0.000 1.287 103 A HN 0.083 nan 8.150 nan 0.000 0.402 104 L N 2.143 123.413 121.223 0.080 0.000 2.381 104 L HA 0.779 5.119 4.340 -0.000 0.000 0.274 104 L C -1.355 175.555 176.870 0.067 0.000 0.988 104 L CA -0.486 54.410 54.840 0.092 0.000 0.824 104 L CB 1.965 44.094 42.059 0.116 0.000 1.263 104 L HN 0.496 nan 8.230 nan 0.000 0.410 105 V N 6.038 125.949 119.914 -0.005 0.000 2.448 105 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 105 V C -0.084 175.933 176.094 -0.128 0.000 1.025 105 V CA -0.628 61.592 62.300 -0.135 0.000 0.859 105 V CB 1.587 33.336 31.823 -0.123 0.000 0.988 105 V HN 0.609 nan 8.190 nan 0.000 0.431 106 L N 4.294 125.376 121.223 -0.235 0.000 2.295 106 L HA 0.875 5.215 4.340 -0.000 0.000 0.285 106 L C 0.228 176.987 176.870 -0.185 0.000 1.035 106 L CA -0.320 54.405 54.840 -0.191 0.000 0.806 106 L CB 1.700 43.630 42.059 -0.215 0.000 1.214 106 L HN 0.787 nan 8.230 nan 0.000 0.426 107 A N 4.803 127.549 122.820 -0.124 0.000 2.454 107 A HA 0.733 5.053 4.320 -0.000 0.000 0.302 107 A C -2.169 175.381 177.584 -0.058 0.000 1.079 107 A CA -1.286 50.710 52.037 -0.068 0.000 0.731 107 A CB 1.647 20.640 19.000 -0.011 0.000 1.299 107 A HN 0.530 nan 8.150 nan 0.000 0.413 108 P HA -0.009 nan 4.420 nan 0.000 0.223 108 P C 0.585 177.969 177.300 0.139 0.000 1.151 108 P CA 1.534 64.704 63.100 0.117 0.000 0.787 108 P CB 0.054 31.846 31.700 0.153 0.000 0.788 109 T N -3.863 110.737 114.554 0.077 0.000 2.901 109 T HA 0.431 4.780 4.350 -0.000 0.000 0.293 109 T C 1.314 176.040 174.700 0.043 0.000 1.084 109 T CA -0.987 61.160 62.100 0.078 0.000 1.008 109 T CB 2.212 71.126 68.868 0.078 0.000 1.170 109 T HN -0.010 nan 8.240 nan 0.000 0.509 110 R N 0.642 121.168 120.500 0.044 0.000 2.073 110 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 110 R C 1.774 178.093 176.300 0.033 0.000 1.120 110 R CA 1.241 57.359 56.100 0.030 0.000 0.967 110 R CB -0.724 29.593 30.300 0.030 0.000 0.862 110 R HN 0.637 nan 8.270 nan 0.000 0.436 111 E N 1.529 121.752 120.200 0.038 0.000 2.077 111 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 111 E C 1.899 178.527 176.600 0.046 0.000 0.989 111 E CA 0.933 57.356 56.400 0.039 0.000 0.800 111 E CB -0.262 29.461 29.700 0.037 0.000 0.746 111 E HN 0.276 nan 8.360 nan 0.000 0.452 112 L N 0.276 121.530 121.223 0.052 0.000 2.046 112 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 112 L C 2.187 179.097 176.870 0.067 0.000 1.077 112 L CA 2.238 57.116 54.840 0.063 0.000 0.747 112 L CB -1.154 40.946 42.059 0.067 0.000 0.896 112 L HN 0.184 nan 8.230 nan 0.000 0.432 113 A N -1.180 121.670 122.820 0.049 0.000 1.883 113 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 113 A C 2.233 179.848 177.584 0.052 0.000 1.186 113 A CA 2.059 54.123 52.037 0.045 0.000 0.624 113 A CB -0.640 18.370 19.000 0.018 0.000 0.822 113 A HN 0.653 nan 8.150 nan 0.000 0.444 114 Q N -1.283 118.543 119.800 0.043 0.000 2.119 114 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 114 Q C 2.372 178.402 176.000 0.051 0.000 0.972 114 Q CA 1.595 57.421 55.803 0.039 0.000 0.847 114 Q CB -0.146 28.609 28.738 0.028 0.000 0.903 114 Q HN 0.830 nan 8.270 nan 0.000 0.433 115 Q N 0.489 120.324 119.800 0.058 0.000 2.050 115 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 115 Q C 2.004 178.050 176.000 0.076 0.000 0.980 115 Q CA 1.211 57.054 55.803 0.067 0.000 0.840 115 Q CB -0.024 28.755 28.738 0.067 0.000 0.898 115 Q HN 0.400 nan 8.270 nan 0.000 0.424 116 I N 0.508 121.132 120.570 0.090 0.000 2.179 116 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 116 I C 1.901 178.074 176.117 0.094 0.000 1.088 116 I CA 0.647 62.013 61.300 0.111 0.000 1.357 116 I CB -0.390 37.733 38.000 0.205 0.000 1.051 116 I HN 0.372 nan 8.210 nan 0.000 0.409 120 V N 0.750 120.680 119.914 0.026 0.000 2.295 120 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 120 V C 2.304 178.438 176.094 0.067 0.000 1.049 120 V CA 2.977 65.296 62.300 0.031 0.000 1.024 120 V CB -0.481 31.380 31.823 0.063 0.000 0.648 120 V HN 0.603 nan 8.190 nan 0.000 0.447 121 M N 0.074 119.724 119.600 0.084 0.000 2.117 121 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 121 M C 2.173 178.544 176.300 0.118 0.000 1.065 121 M CA 2.270 57.624 55.300 0.090 0.000 1.114 121 M CB -0.283 32.358 32.600 0.068 0.000 1.361 121 M HN 0.365 nan 8.290 nan 0.000 0.408 122 A N 0.369 123.287 122.820 0.164 0.000 1.972 122 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 122 A C 1.940 179.689 177.584 0.275 0.000 1.169 122 A CA 1.292 53.477 52.037 0.247 0.000 0.635 122 A CB -0.791 18.440 19.000 0.384 0.000 0.810 122 A HN 0.595 nan 8.150 nan 0.000 0.446 123 L N -1.164 120.163 121.223 0.173 0.000 2.095 123 L HA -0.003 4.336 4.340 -0.000 0.000 0.204 123 L C 2.790 179.737 176.870 0.127 0.000 1.080 123 L CA 0.958 55.865 54.840 0.111 0.000 0.759 123 L CB -0.881 41.159 42.059 -0.032 0.000 0.914 123 L HN 0.449 nan 8.230 nan 0.000 0.439 124 G N -0.538 108.321 108.800 0.099 0.000 2.448 124 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 124 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 124 G C 1.075 176.038 174.900 0.106 0.000 1.127 124 G CA 0.579 45.735 45.100 0.093 0.000 0.766 124 G HN 0.254 nan 8.290 nan 0.000 0.552 125 D N -0.565 119.905 120.400 0.117 0.000 2.263 125 D HA -0.064 4.575 4.640 -0.000 0.000 0.208 125 D C 1.605 177.887 176.300 -0.029 0.000 0.971 125 D CA 0.544 54.572 54.000 0.047 0.000 0.867 125 D CB -0.110 40.715 40.800 0.043 0.000 0.929 125 D HN 0.444 nan 8.370 nan 0.000 0.492 126 Y N -0.794 119.524 120.300 0.030 0.000 2.519 126 Y HA 0.085 4.635 4.550 -0.000 0.000 0.287 126 Y C 1.869 177.776 175.900 0.012 0.000 1.128 126 Y CA 0.671 58.783 58.100 0.021 0.000 1.282 126 Y CB 0.146 38.618 38.460 0.020 0.000 1.027 126 Y HN -0.030 nan 8.280 nan 0.000 0.551 127 M N -2.046 117.625 119.600 0.117 0.000 2.331 127 M HA 0.380 4.859 4.480 -0.000 0.000 0.266 127 M C 1.292 177.620 176.300 0.046 0.000 1.055 127 M CA 0.593 55.933 55.300 0.065 0.000 1.048 127 M CB 0.875 33.501 32.600 0.043 0.000 1.460 127 M HN 0.028 nan 8.290 nan 0.000 0.519 128 G N 1.739 110.569 108.800 0.052 0.000 2.225 128 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.264 128 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.264 128 G C -0.071 174.913 174.900 0.140 0.000 1.060 128 G CA 0.113 45.254 45.100 0.070 0.000 0.833 128 G HN 0.721 nan 8.290 nan 0.000 0.498 129 A N 0.248 123.152 122.820 0.141 0.000 2.274 129 A HA 0.831 5.150 4.320 -0.000 0.000 0.309 129 A C 0.706 178.445 177.584 0.257 0.000 1.226 129 A CA 0.564 52.755 52.037 0.257 0.000 0.853 129 A CB 0.744 19.800 19.000 0.095 0.000 1.146 129 A HN 1.844 nan 8.150 nan 0.000 0.518 130 S N 0.742 116.626 115.700 0.307 0.000 2.585 130 S HA 0.587 5.057 4.470 -0.000 0.000 0.277 130 S C -0.267 174.436 174.600 0.172 0.000 1.241 130 S CA -0.689 57.594 58.200 0.138 0.000 1.041 130 S CB 1.200 64.398 63.200 -0.002 0.000 0.987 130 S HN 1.291 nan 8.310 nan 0.000 0.512 131 C N 3.252 122.681 119.300 0.214 0.000 2.551 131 C HA 0.556 5.016 4.460 -0.000 0.000 0.332 131 C C -1.024 174.141 174.990 0.291 0.000 1.139 131 C CA -0.389 58.756 59.018 0.212 0.000 1.328 131 C CB -0.051 27.771 27.740 0.137 0.000 1.903 131 C HN 1.072 nan 8.230 nan 0.000 0.459 132 H N 3.172 122.253 119.070 0.019 0.000 2.524 132 H HA 0.625 5.180 4.556 -0.001 0.000 0.353 132 H C 0.131 175.466 175.328 0.012 0.000 1.136 132 H CA -0.427 55.627 56.048 0.009 0.000 1.193 132 H CB 2.092 31.851 29.762 -0.004 0.000 1.558 132 H HN 0.883 nan 8.280 nan 0.000 0.515 133 A N 1.767 124.634 122.820 0.078 0.000 2.327 133 A HA 0.318 4.638 4.320 -0.000 0.000 0.283 133 A C -0.221 177.389 177.584 0.043 0.000 1.127 133 A CA -0.393 51.673 52.037 0.048 0.000 0.810 133 A CB 0.410 19.422 19.000 0.019 0.000 1.066 133 A HN 0.779 nan 8.150 nan 0.000 0.492 134 C N 3.850 123.165 119.300 0.026 0.000 2.816 134 C HA 0.668 5.128 4.460 -0.000 0.000 0.255 134 C C -0.481 174.505 174.990 -0.008 0.000 1.141 134 C CA -0.290 58.734 59.018 0.009 0.000 1.554 134 C CB -2.266 25.479 27.740 0.009 0.000 1.778 134 C HN 0.716 nan 8.230 nan 0.000 0.429 135 I N 1.606 122.171 120.570 -0.009 0.000 3.206 135 I HA 0.709 4.879 4.170 -0.000 0.000 0.313 135 I C 1.119 177.232 176.117 -0.007 0.000 1.103 135 I CA -0.031 61.264 61.300 -0.009 0.000 0.985 135 I CB 1.256 39.256 38.000 -0.000 0.000 1.240 135 I HN 0.527 nan 8.210 nan 0.000 0.464 140 V N 2.431 122.335 119.914 -0.016 0.000 2.333 140 V HA 0.408 4.527 4.120 -0.000 0.000 0.274 140 V C 0.344 176.417 176.094 -0.036 0.000 1.028 140 V CA -0.458 61.828 62.300 -0.023 0.000 0.851 140 V CB 0.786 32.597 31.823 -0.020 0.000 1.000 140 V HN 0.387 nan 8.190 nan 0.000 0.456 141 R N 3.240 123.713 120.500 -0.045 0.000 2.662 141 R HA 0.566 4.905 4.340 -0.000 0.000 0.396 141 R C 0.923 177.176 176.300 -0.077 0.000 1.096 141 R CA 0.418 56.474 56.100 -0.073 0.000 1.081 141 R CB 0.121 30.370 30.300 -0.085 0.000 1.382 141 R HN 0.508 nan 8.270 nan 0.000 0.580 142 A N 1.157 123.947 122.820 -0.051 0.000 2.067 142 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 142 A C 1.945 179.504 177.584 -0.042 0.000 1.156 142 A CA 1.010 53.023 52.037 -0.040 0.000 0.683 142 A CB -0.304 18.682 19.000 -0.025 0.000 0.808 142 A HN 0.592 nan 8.150 nan 0.000 0.455 143 E N 0.369 120.541 120.200 -0.046 0.000 2.267 143 E HA -0.133 4.216 4.350 -0.000 0.000 0.197 143 E C 0.436 176.998 176.600 -0.063 0.000 0.998 143 E CA 1.425 57.804 56.400 -0.035 0.000 0.830 143 E CB -0.111 29.569 29.700 -0.033 0.000 0.751 143 E HN 0.342 nan 8.360 nan 0.000 0.491 144 V N 1.406 121.237 119.914 -0.138 0.000 3.416 144 V HA 0.059 4.179 4.120 -0.000 0.000 0.334 144 V C 0.347 176.321 176.094 -0.200 0.000 1.271 144 V CA 0.237 62.361 62.300 -0.294 0.000 1.274 144 V CB -0.651 30.875 31.823 -0.496 0.000 1.153 144 V HN 0.254 nan 8.190 nan 0.000 0.433 148 Q N -0.255 119.557 119.800 0.020 0.000 2.189 148 Q HA 0.327 4.666 4.340 -0.000 0.000 0.221 148 Q C 0.888 176.891 176.000 0.005 0.000 0.848 148 Q CA 0.051 55.862 55.803 0.013 0.000 1.007 148 Q CB 0.894 29.650 28.738 0.030 0.000 1.116 148 Q HN 0.385 nan 8.270 nan 0.000 0.481 149 M N 0.673 120.274 119.600 0.003 0.000 2.018 149 M HA 0.114 4.594 4.480 -0.000 0.000 0.190 149 M C -0.472 175.806 176.300 -0.035 0.000 1.341 149 M CA 1.068 56.364 55.300 -0.007 0.000 1.140 149 M CB -0.116 32.489 32.600 0.009 0.000 0.956 149 M HN -0.056 nan 8.290 nan 0.000 0.429 150 E N 1.316 121.483 120.200 -0.055 0.000 2.331 150 E HA 0.539 4.888 4.350 -0.000 0.000 0.272 150 E C -0.789 175.712 176.600 -0.165 0.000 1.036 150 E CA -0.205 56.126 56.400 -0.116 0.000 0.864 150 E CB 0.498 30.109 29.700 -0.149 0.000 1.035 150 E HN 0.512 nan 8.360 nan 0.000 0.408 151 A N 4.823 127.549 122.820 -0.157 0.000 2.444 151 A HA 0.239 4.558 4.320 -0.000 0.000 0.273 151 A C -2.001 175.421 177.584 -0.270 0.000 1.136 151 A CA -1.269 50.663 52.037 -0.176 0.000 0.799 151 A CB -0.441 18.499 19.000 -0.101 0.000 1.081 151 A HN 0.436 nan 8.150 nan 0.000 0.509 152 P HA 0.103 nan 4.420 nan 0.000 0.271 152 P C 0.115 177.302 177.300 -0.188 0.000 1.218 152 P CA 0.122 62.989 63.100 -0.389 0.000 0.780 152 P CB 0.394 31.755 31.700 -0.565 0.000 0.901 153 H N 0.940 119.979 119.070 -0.051 0.000 2.421 153 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 153 H C 0.565 175.892 175.328 -0.001 0.000 1.087 153 H CA 0.808 56.842 56.048 -0.023 0.000 1.330 153 H CB -0.096 29.661 29.762 -0.008 0.000 1.388 153 H HN 0.317 nan 8.280 nan 0.000 0.526 154 I N 1.027 121.675 120.570 0.129 0.000 2.569 154 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 154 I C -1.027 175.140 176.117 0.083 0.000 1.088 154 I CA -0.660 60.701 61.300 0.102 0.000 1.047 154 I CB 2.946 41.015 38.000 0.115 0.000 1.237 154 I HN -0.016 nan 8.210 nan 0.000 0.421 155 I N 6.007 126.616 120.570 0.065 0.000 2.404 155 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 155 I C -0.431 175.722 176.117 0.059 0.000 0.992 155 I CA -0.801 60.537 61.300 0.063 0.000 1.149 155 I CB 2.011 40.032 38.000 0.035 0.000 1.315 155 I HN 0.239 nan 8.210 nan 0.000 0.446 156 V N 5.988 125.939 119.914 0.063 0.000 2.495 156 V HA 0.977 5.097 4.120 -0.000 0.000 0.298 156 V C -0.128 175.979 176.094 0.021 0.000 1.031 156 V CA 0.090 62.415 62.300 0.042 0.000 0.871 156 V CB 1.430 33.294 31.823 0.068 0.000 0.988 156 V HN 0.966 nan 8.190 nan 0.000 0.432 157 G N 3.505 112.299 108.800 -0.010 0.000 2.600 157 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 157 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 157 G C -0.560 174.294 174.900 -0.077 0.000 1.408 157 G CA 0.014 45.097 45.100 -0.028 0.000 0.782 157 G HN 1.047 nan 8.290 nan 0.000 0.482 158 T N -1.108 113.380 114.554 -0.111 0.000 2.922 158 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 158 T C -1.765 172.756 174.700 -0.299 0.000 1.005 158 T CA -1.454 60.504 62.100 -0.236 0.000 1.061 158 T CB 2.254 70.989 68.868 -0.222 0.000 1.007 158 T HN 0.116 nan 8.240 nan 0.000 0.502 159 P HA 0.016 nan 4.420 nan 0.000 0.215 159 P C 1.833 179.049 177.300 -0.140 0.000 1.153 159 P CA 1.173 64.062 63.100 -0.352 0.000 0.853 159 P CB -0.351 31.064 31.700 -0.476 0.000 0.788 160 G N -0.014 108.687 108.800 -0.165 0.000 2.421 160 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 160 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 160 G C 1.862 176.815 174.900 0.089 0.000 1.171 160 G CA 0.768 45.922 45.100 0.091 0.000 0.775 160 G HN 0.162 nan 8.290 nan 0.000 0.543 161 R N 0.403 120.908 120.500 0.008 0.000 2.075 161 R HA 0.025 4.364 4.340 -0.000 0.000 0.232 161 R C 2.557 178.862 176.300 0.008 0.000 1.126 161 R CA 1.561 57.665 56.100 0.007 0.000 0.963 161 R CB -1.025 29.265 30.300 -0.017 0.000 0.858 161 R HN 0.218 nan 8.270 nan 0.000 0.435 162 V N 0.671 120.588 119.914 0.005 0.000 2.358 162 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 162 V C 2.075 178.198 176.094 0.048 0.000 1.047 162 V CA 1.873 64.182 62.300 0.015 0.000 1.035 162 V CB -0.736 31.092 31.823 0.009 0.000 0.658 162 V HN 0.297 nan 8.190 nan 0.000 0.452 163 F N 1.482 121.412 119.950 -0.034 0.000 2.171 163 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 163 F C 2.157 177.963 175.800 0.011 0.000 1.090 163 F CA 1.835 59.826 58.000 -0.014 0.000 1.293 163 F CB -0.394 38.608 39.000 0.004 0.000 1.013 163 F HN 0.211 nan 8.300 nan 0.000 0.486 164 D N 0.017 120.374 120.400 -0.071 0.000 2.104 164 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 164 D C 2.308 178.536 176.300 -0.119 0.000 0.994 164 D CA 1.592 55.522 54.000 -0.117 0.000 0.830 164 D CB -0.233 40.566 40.800 -0.002 0.000 0.959 164 D HN 0.266 nan 8.370 nan 0.000 0.452 165 M N -0.108 119.456 119.600 -0.060 0.000 2.254 165 M HA -0.014 4.465 4.480 -0.000 0.000 0.265 165 M C 2.442 178.726 176.300 -0.028 0.000 1.066 165 M CA 0.563 55.882 55.300 0.031 0.000 1.123 165 M CB -0.752 31.863 32.600 0.025 0.000 1.388 165 M HN 0.054 nan 8.290 nan 0.000 0.425 166 L N 0.165 121.300 121.223 -0.146 0.000 2.027 166 L HA -0.239 4.100 4.340 -0.000 0.000 0.206 166 L C 2.362 179.067 176.870 -0.274 0.000 1.074 166 L CA 1.281 56.007 54.840 -0.191 0.000 0.745 166 L CB -0.744 41.209 42.059 -0.176 0.000 0.898 166 L HN 0.318 nan 8.230 nan 0.000 0.433 167 N N 0.622 119.022 118.700 -0.500 0.000 2.043 167 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 167 N C 1.746 177.117 175.510 -0.232 0.000 1.037 167 N CA 1.587 54.346 53.050 -0.485 0.000 0.851 167 N CB 0.014 38.090 38.487 -0.685 0.000 1.027 167 N HN 0.129 nan 8.380 nan 0.000 0.422 168 R N -0.223 120.187 120.500 -0.150 0.000 2.310 168 R HA 0.283 4.622 4.340 -0.000 0.000 0.202 168 R C -0.027 176.137 176.300 -0.227 0.000 0.933 168 R CA -0.006 56.038 56.100 -0.094 0.000 1.054 168 R CB 0.242 30.598 30.300 0.094 0.000 0.985 168 R HN 0.175 nan 8.270 nan 0.000 0.489 169 R N -1.599 118.798 120.500 -0.171 0.000 3.774 169 R HA -0.215 4.125 4.340 -0.000 0.000 0.320 169 R C -0.214 175.942 176.300 -0.241 0.000 1.175 169 R CA 0.477 56.461 56.100 -0.193 0.000 0.849 169 R CB -2.240 27.937 30.300 -0.204 0.000 1.365 169 R HN 0.313 nan 8.270 nan 0.000 0.502 170 Y N -0.296 119.961 120.300 -0.073 0.000 2.457 170 Y HA 0.074 4.623 4.550 -0.001 0.000 0.292 170 Y C 1.112 176.978 175.900 -0.057 0.000 1.125 170 Y CA 0.693 58.759 58.100 -0.057 0.000 1.254 170 Y CB 0.370 38.800 38.460 -0.051 0.000 1.012 170 Y HN 0.206 nan 8.280 nan 0.000 0.555 171 L N -0.916 120.346 121.223 0.064 0.000 2.365 171 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 171 L C -0.438 176.417 176.870 -0.025 0.000 1.000 171 L CA -0.923 53.925 54.840 0.013 0.000 0.819 171 L CB 2.022 44.085 42.059 0.005 0.000 1.284 171 L HN -0.238 nan 8.230 nan 0.000 0.418 172 S N 5.935 121.625 115.700 -0.018 0.000 2.451 172 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 172 S C -2.374 172.202 174.600 -0.040 0.000 1.116 172 S CA -1.220 56.962 58.200 -0.032 0.000 1.093 172 S CB 0.827 64.024 63.200 -0.004 0.000 1.017 172 S HN 0.687 nan 8.310 nan 0.000 0.482 179 F N 6.157 126.047 119.950 -0.101 0.000 2.499 179 F HA 0.843 5.370 4.527 -0.000 0.000 0.333 179 F C -1.798 173.885 175.800 -0.195 0.000 1.138 179 F CA -0.954 56.938 58.000 -0.181 0.000 0.945 179 F CB 1.380 40.223 39.000 -0.262 0.000 1.181 179 F HN 0.402 nan 8.300 nan 0.000 0.435 180 V N 7.150 126.774 119.914 -0.483 0.000 2.495 180 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 180 V C -0.367 175.276 176.094 -0.753 0.000 1.031 180 V CA -0.769 61.183 62.300 -0.580 0.000 0.871 180 V CB 1.935 33.415 31.823 -0.573 0.000 0.988 180 V HN 0.603 nan 8.190 nan 0.000 0.432 181 L N 3.860 124.697 121.223 -0.643 0.000 2.337 181 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 181 L C -0.740 175.930 176.870 -0.332 0.000 1.018 181 L CA -0.342 54.199 54.840 -0.499 0.000 0.876 181 L CB 1.414 43.225 42.059 -0.413 0.000 1.236 181 L HN 0.597 nan 8.230 nan 0.000 0.436 182 D N 3.755 123.964 120.400 -0.319 0.000 2.225 182 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 182 D C 0.021 176.281 176.300 -0.066 0.000 1.096 182 D CA 0.237 54.122 54.000 -0.192 0.000 0.863 182 D CB 0.816 41.506 40.800 -0.184 0.000 1.156 182 D HN 0.475 nan 8.370 nan 0.000 0.450 183 E N 1.850 122.045 120.200 -0.010 0.000 2.260 183 E HA -0.239 4.111 4.350 -0.000 0.000 0.204 183 E C 0.303 176.919 176.600 0.026 0.000 1.319 183 E CA 0.394 56.809 56.400 0.025 0.000 0.679 183 E CB -1.308 28.419 29.700 0.045 0.000 1.158 183 E HN 0.528 nan 8.360 nan 0.000 0.376 184 A N 1.468 124.298 122.820 0.017 0.000 1.930 184 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 184 A C 1.889 179.514 177.584 0.068 0.000 1.175 184 A CA 1.894 53.953 52.037 0.036 0.000 0.627 184 A CB -0.150 18.870 19.000 0.034 0.000 0.815 184 A HN 0.568 nan 8.150 nan 0.000 0.443 185 D N 0.140 120.575 120.400 0.058 0.000 2.097 185 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 185 D C 1.441 177.779 176.300 0.063 0.000 0.989 185 D CA 1.444 55.479 54.000 0.059 0.000 0.827 185 D CB -0.701 40.127 40.800 0.046 0.000 0.966 185 D HN 0.408 nan 8.370 nan 0.000 0.456 186 E N 0.193 120.434 120.200 0.067 0.000 2.077 186 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 186 E C 2.353 179.024 176.600 0.117 0.000 0.989 186 E CA 0.715 57.161 56.400 0.077 0.000 0.800 186 E CB -0.325 29.423 29.700 0.080 0.000 0.746 186 E HN 0.478 nan 8.360 nan 0.000 0.452 187 M N 0.169 119.863 119.600 0.157 0.000 2.117 187 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 187 M C 2.446 178.878 176.300 0.219 0.000 1.065 187 M CA 1.220 56.692 55.300 0.287 0.000 1.114 187 M CB -0.341 32.397 32.600 0.231 0.000 1.361 187 M HN 0.072 nan 8.290 nan 0.000 0.408 188 L N -0.885 120.420 121.223 0.137 0.000 2.027 188 L HA -0.166 4.173 4.340 -0.000 0.000 0.206 188 L C 2.578 179.461 176.870 0.021 0.000 1.074 188 L CA 1.014 55.908 54.840 0.089 0.000 0.745 188 L CB -0.839 41.273 42.059 0.089 0.000 0.898 188 L HN 0.244 nan 8.230 nan 0.000 0.433 189 S N -0.142 115.569 115.700 0.019 0.000 2.383 189 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 189 S C 1.919 176.476 174.600 -0.071 0.000 1.030 189 S CA 1.316 59.508 58.200 -0.014 0.000 1.002 189 S CB -0.276 62.926 63.200 0.004 0.000 0.829 189 S HN 0.377 nan 8.310 nan 0.000 0.467 190 R N 0.232 120.664 120.500 -0.112 0.000 2.313 190 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 190 R C 1.308 177.262 176.300 -0.576 0.000 0.958 190 R CA 0.497 56.419 56.100 -0.297 0.000 1.047 190 R CB 0.028 30.168 30.300 -0.267 0.000 0.955 190 R HN 0.471 nan 8.270 nan 0.000 0.481 191 G N -0.028 108.545 108.800 -0.378 0.000 2.130 191 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 191 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 191 G C -0.084 174.653 174.900 -0.273 0.000 0.999 191 G CA -0.509 44.406 45.100 -0.308 0.000 0.686 191 G HN 0.107 nan 8.290 nan 0.000 0.515 195 Q N 1.329 121.116 119.800 -0.023 0.000 2.061 195 Q HA 0.068 4.408 4.340 -0.000 0.000 0.204 195 Q C 2.300 178.279 176.000 -0.036 0.000 0.984 195 Q CA 1.217 56.941 55.803 -0.131 0.000 0.846 195 Q CB -0.199 28.573 28.738 0.058 0.000 0.902 195 Q HN 0.439 nan 8.270 nan 0.000 0.421 196 I N -0.933 119.717 120.570 0.134 0.000 2.226 196 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 196 I C 1.654 177.907 176.117 0.227 0.000 1.100 196 I CA 1.168 62.578 61.300 0.182 0.000 1.374 196 I CB -0.213 37.956 38.000 0.283 0.000 1.057 196 I HN 0.195 nan 8.210 nan 0.000 0.413 197 Y N 1.065 121.456 120.300 0.152 0.000 2.242 197 Y HA -0.241 4.308 4.550 -0.001 0.000 0.291 197 Y C 2.285 178.232 175.900 0.079 0.000 1.137 197 Y CA 1.329 59.554 58.100 0.208 0.000 1.181 197 Y CB -0.511 38.081 38.460 0.220 0.000 0.989 197 Y HN 0.211 nan 8.280 nan 0.000 0.527 198 D N -0.340 120.086 120.400 0.044 0.000 2.149 198 D HA -0.124 4.515 4.640 -0.000 0.000 0.201 198 D C 2.247 178.555 176.300 0.012 0.000 0.972 198 D CA 1.156 55.083 54.000 -0.122 0.000 0.835 198 D CB -0.357 39.988 40.800 -0.758 0.000 0.966 198 D HN 0.293 nan 8.370 nan 0.000 0.476 199 I N 0.062 120.621 120.570 -0.017 0.000 2.142 199 I HA -0.262 3.907 4.170 -0.000 0.000 0.240 199 I C 2.026 177.959 176.117 -0.306 0.000 1.078 199 I CA 0.646 61.903 61.300 -0.073 0.000 1.343 199 I CB -0.223 37.695 38.000 -0.138 0.000 1.046 199 I HN -0.123 nan 8.210 nan 0.000 0.405 200 F N 1.213 120.913 119.950 -0.416 0.000 2.045 200 F HA -0.292 4.234 4.527 -0.000 0.000 0.297 200 F C 2.026 177.642 175.800 -0.307 0.000 1.114 200 F CA 1.509 59.154 58.000 -0.593 0.000 1.207 200 F CB -0.874 37.397 39.000 -1.215 0.000 0.964 200 F HN 0.149 nan 8.300 nan 0.000 0.486 204 N N 0.792 119.448 118.700 -0.074 0.000 2.353 204 N HA -0.012 4.728 4.740 -0.000 0.000 0.248 204 N C 1.154 176.665 175.510 0.001 0.000 1.240 204 N CA 0.694 53.721 53.050 -0.039 0.000 0.862 204 N CB 1.127 39.585 38.487 -0.047 0.000 1.086 204 N HN 0.780 nan 8.380 nan 0.000 0.453 205 S N 1.278 116.989 115.700 0.017 0.000 2.440 205 S HA -0.232 4.237 4.470 -0.000 0.000 0.238 205 S C 1.154 175.783 174.600 0.049 0.000 1.010 205 S CA 1.229 59.456 58.200 0.044 0.000 0.972 205 S CB -0.331 62.889 63.200 0.034 0.000 0.774 205 S HN 0.751 nan 8.310 nan 0.000 0.501 206 N N 1.136 119.855 118.700 0.031 0.000 2.461 206 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 206 N C -0.300 175.239 175.510 0.048 0.000 1.134 206 N CA 0.309 53.380 53.050 0.035 0.000 0.878 206 N CB -0.892 37.607 38.487 0.020 0.000 0.972 206 N HN 0.221 nan 8.380 nan 0.000 0.456 207 T N 1.374 115.963 114.554 0.058 0.000 2.834 207 T HA -0.043 4.307 4.350 -0.000 0.000 0.298 207 T C 0.011 174.775 174.700 0.106 0.000 0.966 207 T CA -0.296 61.843 62.100 0.065 0.000 1.141 207 T CB 0.782 69.673 68.868 0.038 0.000 0.905 207 T HN 0.328 nan 8.240 nan 0.000 0.535 208 Q N 2.813 122.664 119.800 0.086 0.000 2.330 208 Q HA 0.245 4.584 4.340 -0.000 0.000 0.279 208 Q C -1.160 174.916 176.000 0.126 0.000 1.024 208 Q CA -0.158 55.699 55.803 0.090 0.000 0.900 208 Q CB 0.452 29.220 28.738 0.050 0.000 1.221 208 Q HN 0.452 nan 8.270 nan 0.000 0.396 209 V N 4.769 124.763 119.914 0.133 0.000 2.448 209 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 209 V C -0.579 175.539 176.094 0.040 0.000 1.025 209 V CA -0.792 61.591 62.300 0.139 0.000 0.859 209 V CB 1.838 33.839 31.823 0.297 0.000 0.988 209 V HN 0.613 nan 8.190 nan 0.000 0.431 210 V N 6.183 126.064 119.914 -0.055 0.000 2.407 210 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 210 V C -0.452 175.557 176.094 -0.141 0.000 1.018 210 V CA -0.451 61.805 62.300 -0.074 0.000 0.842 210 V CB 1.740 33.522 31.823 -0.068 0.000 0.996 210 V HN 0.736 nan 8.190 nan 0.000 0.426 211 L N 6.461 127.639 121.223 -0.074 0.000 2.313 211 L HA 0.744 5.083 4.340 -0.000 0.000 0.283 211 L C -1.384 175.460 176.870 -0.044 0.000 1.013 211 L CA -0.396 54.396 54.840 -0.080 0.000 0.816 211 L CB 1.454 43.506 42.059 -0.011 0.000 1.236 211 L HN 0.533 nan 8.230 nan 0.000 0.419 212 L N 4.584 125.773 121.223 -0.057 0.000 2.365 212 L HA 0.748 5.088 4.340 -0.000 0.000 0.273 212 L C -0.333 176.543 176.870 0.009 0.000 1.000 212 L CA -0.136 54.704 54.840 0.000 0.000 0.819 212 L CB 1.969 44.052 42.059 0.041 0.000 1.284 212 L HN 0.559 nan 8.230 nan 0.000 0.418 213 S N 0.340 116.058 115.700 0.030 0.000 2.535 213 S HA 0.675 5.144 4.470 -0.000 0.000 0.272 213 S C 0.489 175.113 174.600 0.040 0.000 1.149 213 S CA 0.143 58.363 58.200 0.034 0.000 0.888 213 S CB 1.617 64.837 63.200 0.032 0.000 1.110 213 S HN 0.742 nan 8.310 nan 0.000 0.463 214 A N 2.558 125.403 122.820 0.042 0.000 1.930 214 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 214 A C 1.266 178.871 177.584 0.035 0.000 1.175 214 A CA 1.907 53.968 52.037 0.040 0.000 0.627 214 A CB -0.884 18.140 19.000 0.040 0.000 0.815 214 A HN 1.231 nan 8.150 nan 0.000 0.443 215 T N -4.069 110.505 114.554 0.034 0.000 2.932 215 T HA 0.646 4.996 4.350 -0.000 0.000 0.289 215 T C -0.365 174.355 174.700 0.033 0.000 1.039 215 T CA -0.749 61.370 62.100 0.031 0.000 1.024 215 T CB 1.391 70.276 68.868 0.029 0.000 1.090 215 T HN -0.014 nan 8.240 nan 0.000 0.496 216 M N 2.857 122.475 119.600 0.030 0.000 2.693 216 M HA 0.327 4.807 4.480 -0.000 0.000 0.224 216 M C -2.679 173.639 176.300 0.029 0.000 1.149 216 M CA -2.087 53.232 55.300 0.031 0.000 0.622 216 M CB 0.555 33.172 32.600 0.029 0.000 1.443 216 M HN 0.552 nan 8.290 nan 0.000 0.431 217 P HA 0.253 nan 4.420 nan 0.000 0.277 217 P C 0.865 178.182 177.300 0.029 0.000 1.271 217 P CA -0.037 63.078 63.100 0.026 0.000 0.795 217 P CB 0.557 32.272 31.700 0.026 0.000 1.101 218 S N -0.641 115.073 115.700 0.023 0.000 2.383 218 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 218 S C 1.238 175.858 174.600 0.032 0.000 1.030 218 S CA 1.677 59.890 58.200 0.022 0.000 1.002 218 S CB -1.129 62.079 63.200 0.013 0.000 0.829 218 S HN 0.350 nan 8.310 nan 0.000 0.467 219 D N 1.140 121.564 120.400 0.039 0.000 2.224 219 D HA 0.066 4.705 4.640 -0.000 0.000 0.205 219 D C 2.061 178.418 176.300 0.095 0.000 0.965 219 D CA 0.655 54.691 54.000 0.060 0.000 0.852 219 D CB -0.381 40.448 40.800 0.048 0.000 0.947 219 D HN 0.358 nan 8.370 nan 0.000 0.494 220 V N 0.949 120.911 119.914 0.080 0.000 2.295 220 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 220 V C 2.607 178.750 176.094 0.082 0.000 1.049 220 V CA 1.121 63.475 62.300 0.091 0.000 1.024 220 V CB -0.483 31.381 31.823 0.068 0.000 0.648 220 V HN 0.212 nan 8.190 nan 0.000 0.447 221 L N 0.017 121.273 121.223 0.056 0.000 2.079 221 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 221 L C 2.666 179.557 176.870 0.034 0.000 1.081 221 L CA 1.839 56.703 54.840 0.039 0.000 0.752 221 L CB -0.611 41.463 42.059 0.024 0.000 0.896 221 L HN 0.396 nan 8.230 nan 0.000 0.433 222 E N 0.344 120.571 120.200 0.046 0.000 2.160 222 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 222 E C 2.018 178.643 176.600 0.041 0.000 0.991 222 E CA 1.304 57.725 56.400 0.036 0.000 0.810 222 E CB -0.193 29.541 29.700 0.057 0.000 0.742 222 E HN 0.238 nan 8.360 nan 0.000 0.466 223 V N 0.836 120.826 119.914 0.127 0.000 2.343 223 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 223 V C 1.789 177.918 176.094 0.057 0.000 1.051 223 V CA 1.710 64.106 62.300 0.159 0.000 1.036 223 V CB -1.360 30.631 31.823 0.280 0.000 0.654 223 V HN 0.547 nan 8.190 nan 0.000 0.451 228 M N 0.386 119.999 119.600 0.022 0.000 2.664 228 M HA 0.628 5.107 4.480 -0.000 0.000 0.314 228 M C -0.614 175.686 176.300 0.000 0.000 1.200 228 M CA -0.377 54.951 55.300 0.046 0.000 0.916 228 M CB 2.620 35.250 32.600 0.050 0.000 1.717 228 M HN -0.150 nan 8.290 nan 0.000 0.470 229 R N 0.745 121.250 120.500 0.007 0.000 2.513 229 R HA 0.255 4.595 4.340 -0.000 0.000 0.301 229 R C -1.160 175.120 176.300 -0.033 0.000 0.968 229 R CA -0.768 55.323 56.100 -0.014 0.000 0.872 229 R CB 1.273 31.572 30.300 -0.002 0.000 1.177 229 R HN 0.792 nan 8.270 nan 0.000 0.444 230 D N 2.398 122.770 120.400 -0.048 0.000 2.810 230 D HA -0.112 4.527 4.640 -0.000 0.000 0.224 230 D C -2.085 174.148 176.300 -0.111 0.000 1.222 230 D CA 0.208 54.163 54.000 -0.076 0.000 0.698 230 D CB 0.129 40.875 40.800 -0.090 0.000 0.961 230 D HN 0.236 nan 8.370 nan 0.000 0.403 231 P HA 0.314 nan 4.420 nan 0.000 0.279 231 P C 0.335 177.560 177.300 -0.126 0.000 1.252 231 P CA -0.630 62.418 63.100 -0.086 0.000 0.811 231 P CB 0.751 32.431 31.700 -0.034 0.000 1.035 232 I N 1.780 122.252 120.570 -0.164 0.000 2.529 232 I HA 0.150 4.319 4.170 -0.000 0.000 0.284 232 I C 1.194 177.286 176.117 -0.041 0.000 1.082 232 I CA 0.047 61.250 61.300 -0.162 0.000 1.406 232 I CB 0.310 38.117 38.000 -0.321 0.000 1.405 232 I HN 0.128 nan 8.210 nan 0.000 0.548 233 R N 7.032 127.542 120.500 0.017 0.000 2.360 233 R HA 0.633 4.972 4.340 -0.000 0.000 0.318 233 R C -1.209 175.133 176.300 0.071 0.000 0.950 233 R CA -0.581 55.542 56.100 0.039 0.000 0.837 233 R CB 1.314 31.636 30.300 0.037 0.000 1.165 233 R HN 0.510 nan 8.270 nan 0.000 0.458 234 I N 4.274 124.881 120.570 0.061 0.000 2.447 234 I HA 0.248 4.417 4.170 -0.000 0.000 0.287 234 I C -1.068 175.082 176.117 0.055 0.000 1.023 234 I CA -0.955 60.388 61.300 0.072 0.000 1.083 234 I CB 1.885 39.933 38.000 0.080 0.000 1.245 234 I HN 0.284 nan 8.210 nan 0.000 0.434 235 L N 8.785 130.040 121.223 0.052 0.000 2.287 235 L HA 0.678 5.018 4.340 -0.000 0.000 0.287 235 L C -0.520 176.375 176.870 0.041 0.000 1.022 235 L CA -0.138 54.727 54.840 0.042 0.000 0.814 235 L CB 1.367 43.448 42.059 0.037 0.000 1.217 235 L HN 0.339 nan 8.230 nan 0.000 0.420 236 V N 0.000 119.937 119.914 0.039 0.000 2.409 236 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 236 V CA 0.000 62.321 62.300 0.034 0.000 1.235 236 V CB 0.000 31.845 31.823 0.036 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556