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 1xaf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLIVPQWPL PKGVAACSST RIGGVSLPPY DSLNLGAHCG DNPDHVEENR DATA SEQUENCE KRLFAAGNLP SKPVWLEQVH GKDVLKLTGE PYASKRADAS YSNTPGTVCA DATA SEQUENCE VXTADCLPVL FCNRAGTEVA AVHAGWRGLC AGVLEETVSC FADKPENILA DATA SEQUENCE WLGPAIGPRA FEVGAEVREA FXAVDAKASA AFIQHGDKYL ADIYQLARQR DATA SEQUENCE LANVGVEQIF GGDRCTYTEN ETFFSYRRDK TTGRXASFIW LI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 K N 0.504 120.912 120.400 0.015 0.000 2.442 3 K HA 0.145 4.489 4.320 0.040 0.000 0.198 3 K C -0.584 176.066 176.600 0.085 0.000 1.042 3 K CA 0.718 57.029 56.287 0.039 0.000 0.958 3 K CB 0.018 32.544 32.500 0.044 0.000 0.766 3 K HN 0.200 nan 8.250 nan 0.000 0.474 4 L N 0.511 121.781 121.223 0.078 0.000 2.431 4 L HA 0.402 4.766 4.340 0.040 0.000 0.266 4 L C -0.682 176.246 176.870 0.097 0.000 0.978 4 L CA -0.479 54.430 54.840 0.115 0.000 0.822 4 L CB 2.002 44.121 42.059 0.099 0.000 1.310 4 L HN -0.106 nan 8.230 nan 0.000 0.409 5 I N 2.523 123.174 120.570 0.135 0.000 2.392 5 I HA 0.428 4.622 4.170 0.040 0.000 0.295 5 I C -0.574 175.536 176.117 -0.012 0.000 0.985 5 I CA -0.784 60.579 61.300 0.104 0.000 1.221 5 I CB 1.792 39.932 38.000 0.233 0.000 1.366 5 I HN 0.167 nan 8.210 nan 0.000 0.467 6 V N 8.296 128.165 119.914 -0.075 0.000 2.333 6 V HA 0.267 4.411 4.120 0.040 0.000 0.274 6 V C -2.131 173.731 176.094 -0.386 0.000 1.028 6 V CA -1.833 60.352 62.300 -0.192 0.000 0.851 6 V CB 0.924 32.686 31.823 -0.102 0.000 1.000 6 V HN 0.581 nan 8.190 nan 0.000 0.456 7 P HA 0.011 nan 4.420 nan 0.000 0.263 7 P C -0.567 176.315 177.300 -0.696 0.000 1.175 7 P CA 0.157 62.373 63.100 -1.474 0.000 0.761 7 P CB 0.292 30.450 31.700 -2.570 0.000 0.794 8 Q N 3.594 123.178 119.800 -0.360 0.000 2.465 8 Q HA 0.358 4.722 4.340 0.040 0.000 0.237 8 Q C -0.526 175.454 176.000 -0.034 0.000 1.051 8 Q CA -0.012 55.746 55.803 -0.076 0.000 0.874 8 Q CB 0.453 29.212 28.738 0.036 0.000 1.207 8 Q HN 0.524 nan 8.270 nan 0.000 0.508 9 W N 1.849 122.889 121.300 -0.434 0.000 3.005 9 W HA 0.518 5.219 4.660 0.068 0.000 0.343 9 W C -2.895 173.270 176.519 -0.589 0.000 1.243 9 W CA -2.265 54.529 57.345 -0.918 0.000 1.186 9 W CB -0.688 28.180 29.460 -0.986 0.000 1.453 9 W HN 0.160 nan 8.180 nan 0.000 0.575 10 P HA 0.162 nan 4.420 nan 0.000 0.249 10 P C -0.059 176.931 177.300 -0.516 0.000 1.737 10 P CA 0.061 62.948 63.100 -0.355 0.000 1.128 10 P CB -0.219 31.345 31.700 -0.227 0.000 1.942 11 L N 5.137 126.046 121.223 -0.523 0.000 2.615 11 L HA 0.158 4.522 4.340 0.040 0.000 0.271 11 L C -2.105 174.530 176.870 -0.393 0.000 1.183 11 L CA -1.249 53.226 54.840 -0.609 0.000 0.933 11 L CB -0.695 41.195 42.059 -0.282 0.000 1.199 11 L HN 0.133 nan 8.230 nan 0.000 0.487 12 P HA 0.094 nan 4.420 nan 0.000 0.271 12 P C -0.968 176.218 177.300 -0.190 0.000 1.216 12 P CA -0.300 62.650 63.100 -0.251 0.000 0.776 12 P CB 0.325 31.885 31.700 -0.232 0.000 0.881 13 K N 1.704 122.023 120.400 -0.134 0.000 2.550 13 K HA 0.184 4.528 4.320 0.040 0.000 0.280 13 K C 1.305 177.846 176.600 -0.100 0.000 0.987 13 K CA 1.024 57.250 56.287 -0.101 0.000 1.048 13 K CB -0.547 31.910 32.500 -0.071 0.000 0.879 13 K HN 0.853 nan 8.250 nan 0.000 0.491 14 G N 0.507 109.253 108.800 -0.090 0.000 2.195 14 G HA2 -0.232 3.752 3.960 0.040 0.000 0.246 14 G HA3 -0.232 3.752 3.960 0.040 0.000 0.246 14 G C -0.094 174.739 174.900 -0.112 0.000 0.984 14 G CA -0.026 45.028 45.100 -0.076 0.000 0.633 14 G HN 0.420 nan 8.290 nan 0.000 0.525 15 V N 0.284 120.092 119.914 -0.177 0.000 2.823 15 V HA 0.948 5.092 4.120 0.040 0.000 0.312 15 V C 0.267 176.130 176.094 -0.385 0.000 1.072 15 V CA -0.141 62.000 62.300 -0.265 0.000 0.937 15 V CB 1.819 33.499 31.823 -0.238 0.000 1.013 15 V HN 1.509 nan 8.190 nan 0.000 0.430 16 A N 2.512 124.904 122.820 -0.715 0.000 2.539 16 A HA 1.050 5.393 4.320 0.040 0.000 0.296 16 A C -0.762 176.135 177.584 -1.146 0.000 1.073 16 A CA -0.141 51.374 52.037 -0.869 0.000 0.700 16 A CB 2.069 20.500 19.000 -0.948 0.000 1.296 16 A HN 1.819 nan 8.150 nan 0.000 0.405 17 A N -0.263 122.159 122.820 -0.663 0.000 2.572 17 A HA 0.863 5.207 4.320 0.040 0.000 0.295 17 A C -0.435 177.052 177.584 -0.161 0.000 1.072 17 A CA -0.014 51.804 52.037 -0.364 0.000 0.691 17 A CB 0.766 19.692 19.000 -0.124 0.000 1.291 17 A HN 2.649 nan 8.150 nan 0.000 0.404 18 C N -0.731 118.625 119.300 0.092 0.000 3.288 18 C HA 0.947 5.431 4.460 0.040 0.000 0.318 18 C C -0.461 174.706 174.990 0.294 0.000 1.356 18 C CA -0.578 58.517 59.018 0.127 0.000 1.359 18 C CB 1.102 28.975 27.740 0.222 0.000 1.688 18 C HN 1.508 nan 8.230 nan 0.000 0.467 19 S N 0.793 116.645 115.700 0.252 0.000 2.571 19 S HA 0.806 5.300 4.470 0.040 0.000 0.284 19 S C -0.278 174.555 174.600 0.389 0.000 1.128 19 S CA 0.153 58.578 58.200 0.375 0.000 0.970 19 S CB 1.521 64.970 63.200 0.416 0.000 1.039 19 S HN 1.874 nan 8.310 nan 0.000 0.485 20 S N 2.752 118.724 115.700 0.454 0.000 2.672 20 S HA 0.802 5.296 4.470 0.040 0.000 0.276 20 S C 0.308 175.122 174.600 0.356 0.000 1.207 20 S CA -0.254 58.179 58.200 0.389 0.000 1.002 20 S CB 1.191 64.662 63.200 0.452 0.000 0.998 20 S HN 0.938 nan 8.310 nan 0.000 0.542 21 T N -2.029 112.656 114.554 0.219 0.000 2.905 21 T HA 0.479 4.853 4.350 0.040 0.000 0.283 21 T C 0.913 175.614 174.700 0.002 0.000 1.031 21 T CA -0.976 61.165 62.100 0.068 0.000 1.002 21 T CB 1.189 69.970 68.868 -0.145 0.000 1.200 21 T HN 0.861 nan 8.240 nan 0.000 0.560 22 R N -0.033 120.306 120.500 -0.269 0.000 2.307 22 R HA 0.227 4.591 4.340 0.040 0.000 0.199 22 R C 0.183 176.365 176.300 -0.198 0.000 1.000 22 R CA 0.194 56.007 56.100 -0.477 0.000 1.023 22 R CB -0.668 28.902 30.300 -1.217 0.000 0.908 22 R HN 0.621 nan 8.270 nan 0.000 0.473 23 I N 1.068 121.552 120.570 -0.142 0.000 2.472 23 I HA 0.270 4.464 4.170 0.040 0.000 0.290 23 I C 0.860 176.960 176.117 -0.029 0.000 1.016 23 I CA 0.678 61.925 61.300 -0.089 0.000 1.348 23 I CB 1.642 39.580 38.000 -0.104 0.000 1.417 23 I HN 0.434 nan 8.210 nan 0.000 0.521 24 G N 3.481 112.267 108.800 -0.024 0.000 2.144 24 G HA2 -0.133 3.851 3.960 0.040 0.000 0.218 24 G HA3 -0.133 3.851 3.960 0.040 0.000 0.218 24 G C 0.223 175.117 174.900 -0.010 0.000 0.988 24 G CA -0.181 44.910 45.100 -0.015 0.000 0.659 24 G HN 1.050 nan 8.290 nan 0.000 0.522 25 G N -1.418 107.380 108.800 -0.004 0.000 2.857 25 G HA2 0.741 4.725 3.960 0.040 0.000 0.217 25 G HA3 0.741 4.725 3.960 0.040 0.000 0.217 25 G C 1.051 175.917 174.900 -0.056 0.000 1.357 25 G CA 0.746 45.839 45.100 -0.013 0.000 1.033 25 G HN 1.388 nan 8.290 nan 0.000 0.571 26 V N -3.165 116.682 119.914 -0.112 0.000 3.382 26 V HA 0.386 4.530 4.120 0.040 0.000 0.296 26 V C 0.580 176.394 176.094 -0.465 0.000 1.529 26 V CA 0.107 62.255 62.300 -0.253 0.000 1.048 26 V CB 0.075 31.739 31.823 -0.265 0.000 0.878 26 V HN 0.347 nan 8.190 nan 0.000 0.442 27 S N 1.708 117.276 115.700 -0.220 0.000 2.585 27 S HA 0.661 5.155 4.470 0.040 0.000 0.273 27 S C -0.138 174.469 174.600 0.012 0.000 1.339 27 S CA -0.136 58.009 58.200 -0.091 0.000 1.028 27 S CB 1.051 64.322 63.200 0.118 0.000 0.906 27 S HN 0.463 nan 8.310 nan 0.000 0.528 28 L N 2.863 124.164 121.223 0.131 0.000 2.360 28 L HA 0.423 4.787 4.340 0.040 0.000 0.271 28 L C -2.270 174.696 176.870 0.160 0.000 1.057 28 L CA -2.478 52.441 54.840 0.132 0.000 0.803 28 L CB 0.516 42.672 42.059 0.161 0.000 1.207 28 L HN 0.348 nan 8.230 nan 0.000 0.445 29 P HA -0.034 nan 4.420 nan 0.000 0.264 29 P C -2.057 175.208 177.300 -0.058 0.000 1.179 29 P CA -0.508 62.603 63.100 0.019 0.000 0.763 29 P CB 0.024 31.727 31.700 0.005 0.000 0.806 30 P HA 0.032 nan 4.420 nan 0.000 0.257 30 P C -0.103 177.046 177.300 -0.252 0.000 1.281 30 P CA 0.695 63.629 63.100 -0.276 0.000 0.826 30 P CB 0.083 31.555 31.700 -0.380 0.000 1.237 31 Y N 0.788 121.143 120.300 0.092 0.000 2.493 31 Y HA 0.064 4.636 4.550 0.036 0.000 0.275 31 Y C 0.967 177.034 175.900 0.279 0.000 1.183 31 Y CA -0.951 57.192 58.100 0.071 0.000 1.258 31 Y CB -0.321 38.122 38.460 -0.028 0.000 1.108 31 Y HN 0.030 nan 8.280 nan 0.000 0.521 32 D N 0.462 121.075 120.400 0.354 0.000 2.417 32 D HA -0.026 4.638 4.640 0.040 0.000 0.250 32 D C 0.791 177.236 176.300 0.242 0.000 1.166 32 D CA 0.594 54.738 54.000 0.240 0.000 0.881 32 D CB 1.762 42.625 40.800 0.104 0.000 1.164 32 D HN 0.309 nan 8.370 nan 0.000 0.467 33 S N 1.886 117.694 115.700 0.179 0.000 2.663 33 S HA -0.011 4.483 4.470 0.040 0.000 0.247 33 S C 0.984 175.695 174.600 0.185 0.000 1.074 33 S CA -0.492 57.801 58.200 0.155 0.000 0.955 33 S CB -0.027 63.193 63.200 0.033 0.000 0.901 33 S HN 0.283 nan 8.310 nan 0.000 0.505 34 L N 4.341 125.697 121.223 0.221 0.000 2.727 34 L HA 0.392 4.756 4.340 0.040 0.000 0.237 34 L C 0.170 177.267 176.870 0.377 0.000 1.370 34 L CA -0.144 54.826 54.840 0.218 0.000 1.248 34 L CB -0.892 41.257 42.059 0.149 0.000 1.556 34 L HN 0.412 nan 8.230 nan 0.000 0.420 35 N N 0.822 119.708 118.700 0.311 0.000 2.452 35 N HA 0.015 4.779 4.740 0.040 0.000 0.266 35 N C 0.683 176.200 175.510 0.011 0.000 1.175 35 N CA -0.191 52.901 53.050 0.071 0.000 0.945 35 N CB 0.687 39.099 38.487 -0.126 0.000 1.063 35 N HN 0.523 nan 8.380 nan 0.000 0.472 36 L N 2.714 123.951 121.223 0.022 0.000 2.554 36 L HA 0.224 4.588 4.340 0.040 0.000 0.225 36 L C 1.438 178.183 176.870 -0.208 0.000 1.104 36 L CA -0.241 54.589 54.840 -0.017 0.000 0.866 36 L CB -0.038 42.119 42.059 0.164 0.000 1.047 36 L HN 0.528 nan 8.230 nan 0.000 0.468 37 G N -0.230 108.428 108.800 -0.237 0.000 2.364 37 G HA2 0.361 4.345 3.960 0.040 0.000 0.267 37 G HA3 0.361 4.345 3.960 0.040 0.000 0.267 37 G C 0.733 175.412 174.900 -0.368 0.000 1.233 37 G CA 0.212 45.124 45.100 -0.314 0.000 0.885 37 G HN 0.228 nan 8.290 nan 0.000 0.490 38 A N 2.190 124.707 122.820 -0.505 0.000 2.218 38 A HA 0.219 4.563 4.320 0.040 0.000 0.209 38 A C 0.996 178.124 177.584 -0.760 0.000 1.168 38 A CA 0.393 52.054 52.037 -0.627 0.000 0.804 38 A CB -0.020 18.567 19.000 -0.688 0.000 0.834 38 A HN 0.751 nan 8.150 nan 0.000 0.482 39 H N -1.532 117.438 119.070 -0.165 0.000 2.505 39 H HA 0.241 4.818 4.556 0.036 0.000 0.260 39 H C 0.526 175.807 175.328 -0.078 0.000 1.168 39 H CA 0.087 56.068 56.048 -0.111 0.000 0.945 39 H CB 0.052 29.759 29.762 -0.091 0.000 1.800 39 H HN 0.504 nan 8.280 nan 0.000 0.586 40 C N -1.975 117.291 119.300 -0.056 0.000 3.115 40 C HA 0.705 5.189 4.460 0.040 0.000 0.277 40 C C 1.759 176.784 174.990 0.059 0.000 1.460 40 C CA -0.068 58.974 59.018 0.040 0.000 1.789 40 C CB -0.663 27.133 27.740 0.093 0.000 2.674 40 C HN 0.730 nan 8.230 nan 0.000 0.582 41 G N 1.198 109.953 108.800 -0.075 0.000 2.141 41 G HA2 -0.181 3.803 3.960 0.040 0.000 0.242 41 G HA3 -0.181 3.803 3.960 0.040 0.000 0.242 41 G C -0.383 174.354 174.900 -0.272 0.000 0.982 41 G CA 0.408 45.479 45.100 -0.048 0.000 0.662 41 G HN 0.611 nan 8.290 nan 0.000 0.527 42 D N 0.196 120.159 120.400 -0.729 0.000 2.358 42 D HA 0.306 4.969 4.640 0.040 0.000 0.244 42 D C 0.716 176.795 176.300 -0.369 0.000 1.163 42 D CA -0.620 52.820 54.000 -0.934 0.000 0.945 42 D CB 0.424 40.574 40.800 -1.082 0.000 1.152 42 D HN 0.090 nan 8.370 nan 0.000 0.451 43 N N 1.892 120.454 118.700 -0.229 0.000 2.434 43 N HA -0.004 4.760 4.740 0.040 0.000 0.268 43 N C -1.806 173.588 175.510 -0.193 0.000 1.256 43 N CA -1.102 51.825 53.050 -0.205 0.000 0.914 43 N CB 1.033 39.334 38.487 -0.311 0.000 1.088 43 N HN 0.234 nan 8.380 nan 0.000 0.478 44 P HA -0.046 nan 4.420 nan 0.000 0.225 44 P C 0.268 177.500 177.300 -0.114 0.000 1.156 44 P CA 0.749 63.758 63.100 -0.152 0.000 0.787 44 P CB 0.558 32.179 31.700 -0.133 0.000 0.802 45 D N -0.642 119.683 120.400 -0.125 0.000 2.149 45 D HA -0.127 4.537 4.640 0.040 0.000 0.201 45 D C 2.004 178.304 176.300 0.000 0.000 0.972 45 D CA 1.081 55.032 54.000 -0.082 0.000 0.835 45 D CB -0.786 39.947 40.800 -0.110 0.000 0.966 45 D HN 0.413 nan 8.370 nan 0.000 0.476 46 H N -0.224 118.802 119.070 -0.073 0.000 2.353 46 H HA -0.050 4.530 4.556 0.039 0.000 0.300 46 H C 2.216 177.492 175.328 -0.087 0.000 1.090 46 H CA 0.575 56.583 56.048 -0.066 0.000 1.327 46 H CB 0.380 30.109 29.762 -0.056 0.000 1.383 46 H HN -0.061 nan 8.280 nan 0.000 0.508 47 V N 1.546 121.461 119.914 0.001 0.000 2.343 47 V HA -0.271 3.873 4.120 0.040 0.000 0.247 47 V C 2.272 178.316 176.094 -0.083 0.000 1.051 47 V CA 2.255 64.506 62.300 -0.081 0.000 1.036 47 V CB -0.473 31.250 31.823 -0.166 0.000 0.654 47 V HN 0.633 nan 8.190 nan 0.000 0.451 48 E N 0.750 120.909 120.200 -0.069 0.000 2.106 48 E HA -0.286 4.088 4.350 0.040 0.000 0.192 48 E C 2.008 178.556 176.600 -0.087 0.000 0.984 48 E CA 1.451 57.808 56.400 -0.072 0.000 0.806 48 E CB -0.365 29.309 29.700 -0.043 0.000 0.750 48 E HN 0.612 nan 8.360 nan 0.000 0.458 49 E N 1.472 121.643 120.200 -0.047 0.000 2.077 49 E HA -0.192 4.182 4.350 0.040 0.000 0.193 49 E C 1.715 178.261 176.600 -0.090 0.000 0.989 49 E CA 1.608 57.978 56.400 -0.051 0.000 0.800 49 E CB -0.149 29.551 29.700 -0.001 0.000 0.746 49 E HN 0.235 nan 8.360 nan 0.000 0.452 50 N N 0.377 119.029 118.700 -0.079 0.000 2.120 50 N HA -0.120 4.644 4.740 0.040 0.000 0.188 50 N C 1.802 177.207 175.510 -0.175 0.000 1.024 50 N CA 1.194 54.197 53.050 -0.078 0.000 0.852 50 N CB -0.270 38.204 38.487 -0.022 0.000 1.003 50 N HN 0.203 nan 8.380 nan 0.000 0.424 51 R N 1.082 121.409 120.500 -0.287 0.000 2.073 51 R HA -0.066 4.297 4.340 0.040 0.000 0.234 51 R C 2.204 177.875 176.300 -1.049 0.000 1.134 51 R CA 1.209 56.859 56.100 -0.751 0.000 0.952 51 R CB -0.203 29.744 30.300 -0.589 0.000 0.850 51 R HN 0.257 nan 8.270 nan 0.000 0.433 52 K N 1.083 121.177 120.400 -0.511 0.000 2.044 52 K HA -0.209 4.135 4.320 0.040 0.000 0.210 52 K C 2.108 178.584 176.600 -0.207 0.000 1.049 52 K CA 1.646 57.762 56.287 -0.284 0.000 0.927 52 K CB -0.022 32.402 32.500 -0.125 0.000 0.713 52 K HN 0.083 nan 8.250 nan 0.000 0.443 53 R N 0.452 120.851 120.500 -0.168 0.000 2.091 53 R HA -0.122 4.242 4.340 0.040 0.000 0.238 53 R C 2.401 178.657 176.300 -0.074 0.000 1.136 53 R CA 1.338 57.383 56.100 -0.092 0.000 0.959 53 R CB -0.466 29.797 30.300 -0.062 0.000 0.856 53 R HN 0.312 nan 8.270 nan 0.000 0.437 54 L N 0.586 121.737 121.223 -0.120 0.000 2.027 54 L HA -0.109 4.255 4.340 0.040 0.000 0.206 54 L C 1.982 178.880 176.870 0.046 0.000 1.074 54 L CA 1.792 56.621 54.840 -0.018 0.000 0.745 54 L CB -0.729 41.358 42.059 0.046 0.000 0.898 54 L HN 0.200 nan 8.230 nan 0.000 0.433 55 F N 0.280 120.142 119.950 -0.146 0.000 2.171 55 F HA -0.218 4.329 4.527 0.033 0.000 0.300 55 F C 2.658 178.349 175.800 -0.181 0.000 1.090 55 F CA 0.457 58.316 58.000 -0.236 0.000 1.293 55 F CB -0.459 38.426 39.000 -0.191 0.000 1.013 55 F HN 0.241 nan 8.300 nan 0.000 0.486 56 A N 0.768 123.623 122.820 0.059 0.000 1.845 56 A HA -0.145 4.199 4.320 0.040 0.000 0.215 56 A C 2.409 179.999 177.584 0.010 0.000 1.195 56 A CA 1.818 53.864 52.037 0.015 0.000 0.616 56 A CB -1.302 17.698 19.000 0.000 0.000 0.832 56 A HN 0.311 nan 8.150 nan 0.000 0.443 57 A N -0.723 122.105 122.820 0.013 0.000 1.940 57 A HA 0.067 4.411 4.320 0.040 0.000 0.219 57 A C 2.316 179.924 177.584 0.040 0.000 1.176 57 A CA 2.010 54.061 52.037 0.023 0.000 0.631 57 A CB -1.315 17.700 19.000 0.025 0.000 0.814 57 A HN 0.871 nan 8.150 nan 0.000 0.446 58 G N -1.414 107.404 108.800 0.030 0.000 2.650 58 G HA2 -0.001 3.983 3.960 0.040 0.000 0.214 58 G HA3 -0.001 3.983 3.960 0.040 0.000 0.214 58 G C 0.668 175.637 174.900 0.115 0.000 1.136 58 G CA 0.815 45.959 45.100 0.074 0.000 0.789 58 G HN 0.649 nan 8.290 nan 0.000 0.536 59 N N -0.699 118.014 118.700 0.022 0.000 2.740 59 N HA -0.154 4.610 4.740 0.040 0.000 0.248 59 N C 0.142 175.560 175.510 -0.154 0.000 1.062 59 N CA 0.247 53.300 53.050 0.006 0.000 0.704 59 N CB -1.717 36.834 38.487 0.108 0.000 0.968 59 N HN 0.352 nan 8.380 nan 0.000 0.547 60 L N -0.237 120.715 121.223 -0.451 0.000 2.456 60 L HA 0.220 4.584 4.340 0.040 0.000 0.272 60 L C -0.522 175.982 176.870 -0.611 0.000 1.189 60 L CA -1.205 53.058 54.840 -0.961 0.000 0.846 60 L CB 0.088 41.510 42.059 -1.061 0.000 1.111 60 L HN 0.094 nan 8.230 nan 0.000 0.475 61 P HA -0.001 nan 4.420 nan 0.000 0.236 61 P C -0.029 177.094 177.300 -0.295 0.000 1.177 61 P CA 0.462 63.353 63.100 -0.349 0.000 0.773 61 P CB 0.481 32.023 31.700 -0.264 0.000 0.878 62 S N -2.289 113.173 115.700 -0.396 0.000 2.636 62 S HA 0.402 4.896 4.470 0.040 0.000 0.266 62 S C -0.919 173.421 174.600 -0.434 0.000 1.147 62 S CA -1.134 56.883 58.200 -0.305 0.000 0.815 62 S CB 1.315 64.380 63.200 -0.226 0.000 1.119 62 S HN -0.183 nan 8.310 nan 0.000 0.470 63 K N 1.570 121.766 120.400 -0.340 0.000 2.295 63 K HA 0.384 4.728 4.320 0.040 0.000 0.270 63 K C -2.463 173.817 176.600 -0.533 0.000 1.011 63 K CA -1.562 54.440 56.287 -0.475 0.000 0.953 63 K CB -0.051 32.363 32.500 -0.144 0.000 0.956 63 K HN 0.429 nan 8.250 nan 0.000 0.477 64 P HA -0.038 nan 4.420 nan 0.000 0.266 64 P C -0.385 176.522 177.300 -0.655 0.000 1.195 64 P CA -0.170 62.461 63.100 -0.781 0.000 0.768 64 P CB 0.409 31.369 31.700 -1.233 0.000 0.838 65 V N 3.650 123.318 119.914 -0.410 0.000 2.287 65 V HA 0.033 4.177 4.120 0.040 0.000 0.246 65 V C 0.434 176.423 176.094 -0.174 0.000 1.165 65 V CA -0.401 61.772 62.300 -0.212 0.000 1.088 65 V CB -1.705 30.047 31.823 -0.119 0.000 1.242 65 V HN 0.507 nan 8.190 nan 0.000 0.497 66 W N 4.205 125.518 121.300 0.021 0.000 2.264 66 W HA 0.361 5.026 4.660 0.007 0.000 0.331 66 W C 0.371 176.884 176.519 -0.010 0.000 1.364 66 W CA -0.529 56.827 57.345 0.019 0.000 1.253 66 W CB 0.311 29.805 29.460 0.056 0.000 1.215 66 W HN 0.360 nan 8.180 nan 0.000 0.561 67 L N 2.110 123.478 121.223 0.240 0.000 2.416 67 L HA 0.279 4.643 4.340 0.040 0.000 0.262 67 L C 0.562 177.485 176.870 0.089 0.000 1.093 67 L CA -0.936 53.965 54.840 0.101 0.000 0.801 67 L CB 0.874 42.964 42.059 0.051 0.000 1.191 67 L HN 0.403 nan 8.230 nan 0.000 0.459 68 E N 1.863 122.086 120.200 0.038 0.000 1.936 68 E HA 0.121 4.495 4.350 0.040 0.000 0.267 68 E C -0.944 175.651 176.600 -0.009 0.000 1.076 68 E CA -0.400 56.003 56.400 0.006 0.000 0.870 68 E CB 0.502 30.202 29.700 -0.001 0.000 1.093 68 E HN 0.458 nan 8.360 nan 0.000 0.411 69 Q N 1.851 121.628 119.800 -0.038 0.000 2.296 69 Q HA 0.130 4.494 4.340 0.040 0.000 0.262 69 Q C 0.658 176.648 176.000 -0.018 0.000 0.981 69 Q CA -0.244 55.521 55.803 -0.064 0.000 0.905 69 Q CB 1.584 30.171 28.738 -0.252 0.000 1.186 69 Q HN 0.507 nan 8.270 nan 0.000 0.399 70 V N -1.041 118.893 119.914 0.034 0.000 3.253 70 V HA 0.187 4.331 4.120 0.040 0.000 0.320 70 V C -0.293 175.911 176.094 0.185 0.000 1.442 70 V CA -0.337 62.020 62.300 0.094 0.000 1.097 70 V CB -0.620 31.228 31.823 0.041 0.000 1.008 70 V HN 1.013 nan 8.190 nan 0.000 0.463 71 H N 0.088 119.207 119.070 0.083 0.000 2.899 71 H HA -0.120 4.471 4.556 0.058 0.000 0.282 71 H C 1.190 176.467 175.328 -0.085 0.000 1.198 71 H CA 1.019 57.075 56.048 0.012 0.000 1.140 71 H CB -1.378 28.361 29.762 -0.037 0.000 1.317 71 H HN 0.802 nan 8.280 nan 0.000 0.375 72 G N 0.187 108.993 108.800 0.010 0.000 2.773 72 G HA2 0.466 4.450 3.960 0.040 0.000 0.186 72 G HA3 0.466 4.450 3.960 0.040 0.000 0.186 72 G C 0.643 175.518 174.900 -0.043 0.000 1.411 72 G CA -0.212 44.869 45.100 -0.032 0.000 1.054 72 G HN 0.335 nan 8.290 nan 0.000 0.579 73 K N -0.483 119.898 120.400 -0.031 0.000 2.501 73 K HA 0.299 4.643 4.320 0.040 0.000 0.204 73 K C -0.944 175.655 176.600 -0.002 0.000 1.067 73 K CA -0.434 55.841 56.287 -0.021 0.000 1.060 73 K CB 0.775 33.257 32.500 -0.030 0.000 0.873 73 K HN 0.104 nan 8.250 nan 0.000 0.540 74 D N 1.834 122.235 120.400 0.001 0.000 2.304 74 D HA 0.158 4.822 4.640 0.040 0.000 0.250 74 D C -0.520 175.790 176.300 0.017 0.000 1.107 74 D CA -0.232 53.771 54.000 0.005 0.000 0.885 74 D CB 2.000 42.801 40.800 0.001 0.000 1.192 74 D HN -0.106 nan 8.370 nan 0.000 0.436 75 V N 3.064 122.987 119.914 0.015 0.000 2.448 75 V HA 0.240 4.384 4.120 0.040 0.000 0.295 75 V C -0.129 175.974 176.094 0.014 0.000 1.025 75 V CA -0.939 61.379 62.300 0.029 0.000 0.859 75 V CB 1.683 33.525 31.823 0.032 0.000 0.988 75 V HN 0.318 nan 8.190 nan 0.000 0.431 76 L N 6.006 127.232 121.223 0.006 0.000 2.257 76 L HA 0.457 4.821 4.340 0.040 0.000 0.290 76 L C 0.279 177.155 176.870 0.011 0.000 1.044 76 L CA 0.122 54.943 54.840 -0.032 0.000 0.810 76 L CB 0.604 42.585 42.059 -0.130 0.000 1.193 76 L HN 0.525 nan 8.230 nan 0.000 0.425 77 K N 6.445 126.880 120.400 0.059 0.000 2.349 77 K HA 0.235 4.579 4.320 0.040 0.000 0.288 77 K C -0.468 176.225 176.600 0.154 0.000 1.058 77 K CA -0.176 56.205 56.287 0.157 0.000 0.953 77 K CB 0.589 33.179 32.500 0.150 0.000 0.997 77 K HN 0.638 nan 8.250 nan 0.000 0.477 78 L N 4.563 125.865 121.223 0.131 0.000 2.391 78 L HA 0.011 4.375 4.340 0.040 0.000 0.249 78 L C 1.541 178.565 176.870 0.257 0.000 1.308 78 L CA -0.086 54.859 54.840 0.174 0.000 1.209 78 L CB -0.783 41.312 42.059 0.060 0.000 1.401 78 L HN 0.790 nan 8.230 nan 0.000 0.416 79 T N -3.045 111.706 114.554 0.329 0.000 3.067 79 T HA 0.269 4.643 4.350 0.040 0.000 0.257 79 T C 0.853 175.580 174.700 0.044 0.000 1.105 79 T CA 0.357 62.550 62.100 0.156 0.000 1.104 79 T CB 0.504 69.446 68.868 0.125 0.000 0.925 79 T HN 0.543 nan 8.240 nan 0.000 0.498 80 G N 0.348 109.112 108.800 -0.059 0.000 2.238 80 G HA2 0.250 4.234 3.960 0.040 0.000 0.276 80 G HA3 0.250 4.234 3.960 0.040 0.000 0.276 80 G C -0.225 174.225 174.900 -0.750 0.000 1.744 80 G CA -0.598 44.350 45.100 -0.254 0.000 0.912 80 G HN 0.016 nan 8.290 nan 0.000 0.744 81 E N 0.106 120.017 120.200 -0.483 0.000 2.233 81 E HA -0.097 4.277 4.350 0.040 0.000 0.199 81 E C -1.283 175.032 176.600 -0.474 0.000 1.004 81 E CA 1.321 57.457 56.400 -0.439 0.000 0.819 81 E CB -0.365 29.286 29.700 -0.080 0.000 0.738 81 E HN 0.402 nan 8.360 nan 0.000 0.478 82 P HA -0.014 nan 4.420 nan 0.000 0.271 82 P C -1.289 175.791 177.300 -0.367 0.000 1.380 82 P CA 0.503 63.450 63.100 -0.256 0.000 0.992 82 P CB -0.188 31.418 31.700 -0.156 0.000 1.230 83 Y N 0.872 121.181 120.300 0.015 0.000 2.352 83 Y HA 0.446 5.025 4.550 0.048 0.000 0.339 83 Y C 1.649 177.559 175.900 0.017 0.000 0.992 83 Y CA -1.009 57.101 58.100 0.017 0.000 1.100 83 Y CB 1.541 40.014 38.460 0.022 0.000 1.192 83 Y HN 0.312 nan 8.280 nan 0.000 0.458 84 A N 2.147 125.067 122.820 0.165 0.000 1.978 84 A HA -0.029 4.315 4.320 0.040 0.000 0.220 84 A C 0.882 178.522 177.584 0.094 0.000 1.170 84 A CA 1.797 53.893 52.037 0.099 0.000 0.636 84 A CB -0.156 18.887 19.000 0.071 0.000 0.810 84 A HN 0.492 nan 8.150 nan 0.000 0.448 85 S N -2.415 113.352 115.700 0.111 0.000 2.548 85 S HA 0.426 4.920 4.470 0.040 0.000 0.278 85 S C -0.503 174.121 174.600 0.040 0.000 1.150 85 S CA -0.672 57.569 58.200 0.068 0.000 0.907 85 S CB 1.064 64.289 63.200 0.041 0.000 1.108 85 S HN 0.249 nan 8.310 nan 0.000 0.459 86 K N 1.964 122.378 120.400 0.022 0.000 2.446 86 K HA 0.231 4.575 4.320 0.040 0.000 0.203 86 K C 0.128 176.722 176.600 -0.011 0.000 1.027 86 K CA -0.198 56.075 56.287 -0.023 0.000 1.166 86 K CB 0.222 32.721 32.500 -0.001 0.000 0.869 86 K HN 0.380 nan 8.250 nan 0.000 0.504 87 R N 1.738 122.238 120.500 -0.000 0.000 2.435 87 R HA 0.176 4.540 4.340 0.040 0.000 0.325 87 R C -0.525 175.774 176.300 -0.001 0.000 1.149 87 R CA -0.039 56.061 56.100 0.001 0.000 0.995 87 R CB 0.321 30.623 30.300 0.004 0.000 1.008 87 R HN 0.124 nan 8.270 nan 0.000 0.470 88 A N 2.330 125.152 122.820 0.003 0.000 2.586 88 A HA 0.283 4.627 4.320 0.040 0.000 0.291 88 A C -1.028 176.573 177.584 0.028 0.000 1.062 88 A CA -0.862 51.180 52.037 0.009 0.000 0.666 88 A CB 1.493 20.489 19.000 -0.006 0.000 1.281 88 A HN 0.584 nan 8.150 nan 0.000 0.421 89 D N -0.304 120.122 120.400 0.044 0.000 2.469 89 D HA 0.507 5.171 4.640 0.040 0.000 0.213 89 D C 0.177 176.538 176.300 0.101 0.000 1.135 89 D CA 1.087 55.140 54.000 0.088 0.000 0.834 89 D CB 1.211 42.061 40.800 0.083 0.000 1.009 89 D HN 0.889 nan 8.370 nan 0.000 0.507 90 A N 0.306 123.176 122.820 0.085 0.000 2.556 90 A HA 0.773 5.117 4.320 0.040 0.000 0.294 90 A C -0.729 176.912 177.584 0.094 0.000 1.091 90 A CA -0.641 51.467 52.037 0.118 0.000 0.704 90 A CB 1.551 20.639 19.000 0.147 0.000 1.300 90 A HN 0.041 nan 8.150 nan 0.000 0.406 91 S N -0.248 115.524 115.700 0.119 0.000 2.627 91 S HA 0.812 5.306 4.470 0.040 0.000 0.283 91 S C -1.155 173.546 174.600 0.169 0.000 1.127 91 S CA -0.604 57.652 58.200 0.094 0.000 0.863 91 S CB 1.525 64.736 63.200 0.018 0.000 1.121 91 S HN 1.704 nan 8.310 nan 0.000 0.479 92 Y N 0.719 121.011 120.300 -0.013 0.000 2.457 92 Y HA 0.696 5.266 4.550 0.033 0.000 0.343 92 Y C -0.851 175.009 175.900 -0.067 0.000 0.994 92 Y CA -0.282 57.780 58.100 -0.063 0.000 1.031 92 Y CB 1.977 40.359 38.460 -0.130 0.000 1.246 92 Y HN 1.037 nan 8.280 nan 0.000 0.449 93 S N 3.710 118.985 115.700 -0.708 0.000 2.541 93 S HA 0.390 4.884 4.470 0.040 0.000 0.280 93 S C -0.959 173.186 174.600 -0.759 0.000 1.112 93 S CA -0.649 57.221 58.200 -0.551 0.000 0.925 93 S CB 0.797 63.873 63.200 -0.207 0.000 1.067 93 S HN 0.849 nan 8.310 nan 0.000 0.479 94 N N 1.633 120.051 118.700 -0.469 0.000 2.282 94 N HA 0.184 4.948 4.740 0.040 0.000 0.240 94 N C -0.773 174.665 175.510 -0.120 0.000 1.182 94 N CA -0.342 52.544 53.050 -0.275 0.000 0.874 94 N CB 0.623 39.012 38.487 -0.163 0.000 1.126 94 N HN 0.371 nan 8.380 nan 0.000 0.516 95 T N 2.498 116.993 114.554 -0.098 0.000 2.788 95 T HA 0.392 4.765 4.350 0.040 0.000 0.296 95 T C -2.765 171.925 174.700 -0.018 0.000 1.009 95 T CA -1.301 60.775 62.100 -0.040 0.000 0.949 95 T CB 1.708 70.563 68.868 -0.022 0.000 0.946 95 T HN 0.015 nan 8.240 nan 0.000 0.453 96 P HA 0.230 nan 4.420 nan 0.000 0.264 96 P C 1.103 178.419 177.300 0.027 0.000 1.183 96 P CA 0.980 64.095 63.100 0.025 0.000 0.763 96 P CB 0.408 32.119 31.700 0.019 0.000 0.807 97 G N 1.591 110.424 108.800 0.056 0.000 2.232 97 G HA2 -0.190 3.794 3.960 0.040 0.000 0.226 97 G HA3 -0.190 3.794 3.960 0.040 0.000 0.226 97 G C 0.201 175.074 174.900 -0.046 0.000 0.996 97 G CA -0.115 44.984 45.100 -0.002 0.000 0.626 97 G HN 0.588 nan 8.290 nan 0.000 0.509 98 T N 1.655 116.204 114.554 -0.008 0.000 2.780 98 T HA 0.524 4.898 4.350 0.040 0.000 0.294 98 T C 0.244 174.947 174.700 0.004 0.000 0.949 98 T CA -0.154 61.930 62.100 -0.026 0.000 1.074 98 T CB 2.331 71.193 68.868 -0.010 0.000 0.910 98 T HN 0.433 nan 8.240 nan 0.000 0.501 99 V N 3.889 123.758 119.914 -0.076 0.000 2.348 99 V HA 0.169 4.313 4.120 0.040 0.000 0.270 99 V C 0.492 176.573 176.094 -0.022 0.000 1.037 99 V CA -0.907 61.374 62.300 -0.032 0.000 0.872 99 V CB 0.392 32.057 31.823 -0.264 0.000 1.002 99 V HN 1.042 nan 8.190 nan 0.000 0.464 100 C N 5.148 124.495 119.300 0.079 0.000 2.585 100 C HA 0.759 5.243 4.460 0.040 0.000 0.406 100 C C 0.759 175.765 174.990 0.026 0.000 1.312 100 C CA -0.334 58.709 59.018 0.041 0.000 1.924 100 C CB -0.445 27.351 27.740 0.093 0.000 2.578 100 C HN 1.007 nan 8.230 nan 0.000 0.580 101 A N 3.317 126.075 122.820 -0.102 0.000 2.488 101 A HA 0.860 5.204 4.320 0.040 0.000 0.298 101 A C -0.524 176.978 177.584 -0.136 0.000 1.044 101 A CA -0.366 51.508 52.037 -0.272 0.000 0.693 101 A CB 1.097 19.721 19.000 -0.626 0.000 1.272 101 A HN 1.374 nan 8.150 nan 0.000 0.402 105 A N 1.131 124.026 122.820 0.126 0.000 3.426 105 A HA 0.682 5.025 4.320 0.040 0.000 0.222 105 A C 0.161 177.846 177.584 0.169 0.000 1.090 105 A CA 0.091 52.242 52.037 0.190 0.000 1.026 105 A CB -0.537 18.610 19.000 0.244 0.000 1.342 105 A HN 0.872 nan 8.150 nan 0.000 0.695 106 D N -1.614 118.832 120.400 0.077 0.000 2.663 106 D HA -0.115 4.549 4.640 0.040 0.000 0.229 106 D C 0.292 176.529 176.300 -0.106 0.000 0.497 106 D CA 0.892 54.893 54.000 0.000 0.000 0.890 106 D CB -1.233 39.609 40.800 0.069 0.000 1.523 106 D HN 0.504 nan 8.370 nan 0.000 0.688 107 C N 2.012 121.301 119.300 -0.018 0.000 2.703 107 C HA 0.399 4.883 4.460 0.040 0.000 0.411 107 C C 0.911 175.835 174.990 -0.109 0.000 1.290 107 C CA -0.523 58.455 59.018 -0.068 0.000 2.054 107 C CB -0.400 27.351 27.740 0.018 0.000 2.732 107 C HN 0.376 nan 8.230 nan 0.000 0.650 108 L N 5.726 126.844 121.223 -0.175 0.000 2.418 108 L HA 0.344 4.708 4.340 0.040 0.000 0.274 108 L C -2.262 174.550 176.870 -0.096 0.000 1.135 108 L CA -1.098 53.639 54.840 -0.173 0.000 0.870 108 L CB 0.106 42.048 42.059 -0.194 0.000 1.154 108 L HN 0.453 nan 8.230 nan 0.000 0.462 109 P HA 0.343 nan 4.420 nan 0.000 0.292 109 P C -1.478 175.766 177.300 -0.093 0.000 1.287 109 P CA -0.356 62.724 63.100 -0.033 0.000 0.800 109 P CB 1.566 33.269 31.700 0.005 0.000 0.945 110 V N 4.415 124.295 119.914 -0.057 0.000 2.577 110 V HA 0.426 4.570 4.120 0.040 0.000 0.303 110 V C -0.088 175.931 176.094 -0.125 0.000 1.042 110 V CA -0.599 61.596 62.300 -0.174 0.000 0.872 110 V CB 1.773 33.428 31.823 -0.280 0.000 0.998 110 V HN 0.358 nan 8.190 nan 0.000 0.423 111 L N 4.470 125.634 121.223 -0.098 0.000 2.334 111 L HA 0.699 5.063 4.340 0.040 0.000 0.276 111 L C -1.174 175.741 176.870 0.075 0.000 1.014 111 L CA -0.303 54.590 54.840 0.087 0.000 0.815 111 L CB 1.852 44.013 42.059 0.170 0.000 1.268 111 L HN 0.450 nan 8.230 nan 0.000 0.428 112 F N 1.482 121.718 119.950 0.476 0.000 2.563 112 F HA 0.690 5.256 4.527 0.066 0.000 0.316 112 F C 0.115 176.199 175.800 0.474 0.000 1.076 112 F CA -0.717 57.559 58.000 0.460 0.000 0.921 112 F CB 2.039 41.269 39.000 0.383 0.000 1.209 112 F HN 0.594 nan 8.300 nan 0.000 0.462 113 C N 0.913 120.508 119.300 0.492 0.000 3.321 113 C HA 0.749 5.233 4.460 0.040 0.000 0.329 113 C C -1.390 173.701 174.990 0.167 0.000 1.394 113 C CA -1.092 58.116 59.018 0.316 0.000 1.291 113 C CB 1.433 29.189 27.740 0.028 0.000 1.606 113 C HN 0.859 nan 8.230 nan 0.000 0.463 114 N N 0.506 119.319 118.700 0.188 0.000 2.466 114 N HA 0.425 5.189 4.740 0.040 0.000 0.294 114 N C 0.567 176.068 175.510 -0.015 0.000 1.129 114 N CA -0.877 52.230 53.050 0.095 0.000 0.931 114 N CB 0.842 39.444 38.487 0.192 0.000 1.193 114 N HN 0.838 nan 8.380 nan 0.000 0.500 115 R N 0.687 121.169 120.500 -0.031 0.000 2.127 115 R HA -0.112 4.252 4.340 0.040 0.000 0.238 115 R C 1.551 177.817 176.300 -0.055 0.000 1.134 115 R CA 1.704 57.764 56.100 -0.066 0.000 0.975 115 R CB -0.652 29.624 30.300 -0.040 0.000 0.865 115 R HN 0.734 nan 8.270 nan 0.000 0.447 116 A N 0.764 123.572 122.820 -0.019 0.000 2.067 116 A HA 0.090 4.434 4.320 0.040 0.000 0.219 116 A C 1.531 179.098 177.584 -0.028 0.000 1.158 116 A CA 1.010 53.038 52.037 -0.016 0.000 0.661 116 A CB -0.371 18.634 19.000 0.008 0.000 0.801 116 A HN 0.489 nan 8.150 nan 0.000 0.452 117 G N -1.038 107.741 108.800 -0.034 0.000 2.256 117 G HA2 -0.227 3.757 3.960 0.040 0.000 0.272 117 G HA3 -0.227 3.757 3.960 0.040 0.000 0.272 117 G C 0.565 175.447 174.900 -0.030 0.000 1.076 117 G CA 1.246 46.314 45.100 -0.053 0.000 0.882 117 G HN 1.345 nan 8.290 nan 0.000 0.497 118 T N -3.615 110.937 114.554 -0.003 0.000 3.003 118 T HA 0.487 4.861 4.350 0.040 0.000 0.261 118 T C 0.352 175.028 174.700 -0.041 0.000 1.003 118 T CA 0.719 62.812 62.100 -0.011 0.000 0.917 118 T CB 0.718 69.590 68.868 0.008 0.000 1.084 118 T HN 0.605 nan 8.240 nan 0.000 0.522 119 E N 1.224 121.413 120.200 -0.019 0.000 2.308 119 E HA 0.609 4.983 4.350 0.040 0.000 0.275 119 E C -1.163 175.411 176.600 -0.043 0.000 0.890 119 E CA -1.236 55.064 56.400 -0.168 0.000 0.754 119 E CB 3.109 32.700 29.700 -0.181 0.000 1.207 119 E HN 0.230 nan 8.360 nan 0.000 0.426 120 V N -1.468 118.311 119.914 -0.226 0.000 3.126 120 V HA 1.032 5.176 4.120 0.040 0.000 0.314 120 V C -0.907 175.215 176.094 0.046 0.000 1.138 120 V CA -0.754 61.588 62.300 0.070 0.000 1.034 120 V CB 1.669 33.537 31.823 0.075 0.000 1.075 120 V HN 0.924 nan 8.190 nan 0.000 0.442 121 A N 0.880 123.943 122.820 0.404 0.000 2.605 121 A HA 1.027 5.371 4.320 0.040 0.000 0.294 121 A C -0.638 177.232 177.584 0.478 0.000 1.062 121 A CA -0.251 52.055 52.037 0.449 0.000 0.682 121 A CB 1.379 20.792 19.000 0.689 0.000 1.278 121 A HN 2.620 nan 8.150 nan 0.000 0.410 122 A N 0.536 123.566 122.820 0.350 0.000 2.422 122 A HA 0.770 5.114 4.320 0.040 0.000 0.302 122 A C -1.240 176.491 177.584 0.245 0.000 1.041 122 A CA -0.507 51.685 52.037 0.260 0.000 0.708 122 A CB 1.529 20.623 19.000 0.156 0.000 1.257 122 A HN 1.690 nan 8.150 nan 0.000 0.414 123 V N 3.190 123.233 119.914 0.215 0.000 2.638 123 V HA 0.351 4.495 4.120 0.040 0.000 0.306 123 V C -0.306 175.869 176.094 0.135 0.000 1.052 123 V CA -0.571 61.845 62.300 0.193 0.000 0.885 123 V CB 1.815 33.787 31.823 0.248 0.000 0.999 123 V HN 0.980 nan 8.190 nan 0.000 0.424 124 H N 4.795 123.874 119.070 0.015 0.000 2.741 124 H HA 0.601 5.140 4.556 -0.029 0.000 0.282 124 H C -0.297 174.996 175.328 -0.058 0.000 1.122 124 H CA -0.317 55.704 56.048 -0.046 0.000 1.293 124 H CB 1.238 30.943 29.762 -0.095 0.000 1.415 124 H HN 0.772 nan 8.280 nan 0.000 0.472 125 A N 5.228 127.870 122.820 -0.297 0.000 2.838 125 A HA 0.391 4.735 4.320 0.040 0.000 0.337 125 A C 0.929 178.340 177.584 -0.289 0.000 1.383 125 A CA -0.186 51.703 52.037 -0.246 0.000 0.985 125 A CB -0.209 18.753 19.000 -0.064 0.000 1.157 125 A HN 0.844 nan 8.150 nan 0.000 0.497 126 G N 1.056 109.585 108.800 -0.451 0.000 2.664 126 G HA2 0.212 4.196 3.960 0.040 0.000 0.242 126 G HA3 0.212 4.196 3.960 0.040 0.000 0.242 126 G C 1.029 175.962 174.900 0.056 0.000 1.225 126 G CA 0.045 45.068 45.100 -0.128 0.000 0.849 126 G HN 1.002 nan 8.290 nan 0.000 0.581 127 W N 1.215 122.623 121.300 0.179 0.000 2.342 127 W HA -0.125 4.554 4.660 0.033 0.000 0.297 127 W C 1.779 178.445 176.519 0.245 0.000 1.213 127 W CA 0.740 58.311 57.345 0.376 0.000 1.251 127 W CB -0.428 29.380 29.460 0.581 0.000 1.136 127 W HN 0.534 nan 8.180 nan 0.000 0.526 128 R N 0.760 120.779 120.500 -0.802 0.000 2.081 128 R HA -0.067 4.297 4.340 0.040 0.000 0.235 128 R C 2.888 178.972 176.300 -0.359 0.000 1.131 128 R CA 1.854 57.410 56.100 -0.906 0.000 0.960 128 R CB -1.013 28.691 30.300 -0.994 0.000 0.856 128 R HN 0.361 nan 8.270 nan 0.000 0.436 129 G N 1.006 109.671 108.800 -0.225 0.000 2.403 129 G HA2 -0.218 3.766 3.960 0.040 0.000 0.216 129 G HA3 -0.218 3.766 3.960 0.040 0.000 0.216 129 G C 1.334 176.203 174.900 -0.052 0.000 1.154 129 G CA 0.106 45.129 45.100 -0.128 0.000 0.784 129 G HN 0.143 nan 8.290 nan 0.000 0.538 130 L N 0.680 121.918 121.223 0.025 0.000 2.012 130 L HA -0.055 4.309 4.340 0.040 0.000 0.210 130 L C 2.801 179.738 176.870 0.112 0.000 1.073 130 L CA 1.873 56.799 54.840 0.144 0.000 0.748 130 L CB -0.962 41.280 42.059 0.305 0.000 0.891 130 L HN 0.280 nan 8.230 nan 0.000 0.431 131 C N -0.511 118.751 119.300 -0.064 0.000 2.432 131 C HA -0.081 4.403 4.460 0.040 0.000 0.277 131 C C 2.855 177.722 174.990 -0.205 0.000 1.249 131 C CA 0.859 59.620 59.018 -0.429 0.000 1.725 131 C CB -1.356 25.878 27.740 -0.843 0.000 2.028 131 C HN 0.656 nan 8.230 nan 0.000 0.477 132 A N -1.129 121.595 122.820 -0.160 0.000 2.239 132 A HA 0.378 4.722 4.320 0.040 0.000 0.209 132 A C 1.522 179.074 177.584 -0.053 0.000 1.171 132 A CA 1.457 53.432 52.037 -0.104 0.000 0.768 132 A CB -0.972 17.962 19.000 -0.110 0.000 0.790 132 A HN 1.716 nan 8.150 nan 0.000 0.478 133 G N -1.850 106.936 108.800 -0.024 0.000 2.215 133 G HA2 -0.163 3.821 3.960 0.040 0.000 0.198 133 G HA3 -0.163 3.821 3.960 0.040 0.000 0.198 133 G C 0.723 175.635 174.900 0.019 0.000 1.047 133 G CA 0.405 45.511 45.100 0.009 0.000 0.747 133 G HN 0.891 nan 8.290 nan 0.000 0.495 134 V N 0.098 120.028 119.914 0.025 0.000 2.515 134 V HA -0.023 4.121 4.120 0.040 0.000 0.250 134 V C 2.652 178.795 176.094 0.083 0.000 1.058 134 V CA 2.632 64.957 62.300 0.040 0.000 1.064 134 V CB -0.216 31.623 31.823 0.026 0.000 0.675 134 V HN 0.554 nan 8.190 nan 0.000 0.461 135 L N -0.473 120.818 121.223 0.114 0.000 2.005 135 L HA -0.148 4.216 4.340 0.040 0.000 0.207 135 L C 2.569 179.480 176.870 0.069 0.000 1.072 135 L CA 1.934 56.879 54.840 0.175 0.000 0.744 135 L CB -0.733 41.464 42.059 0.230 0.000 0.895 135 L HN 0.296 nan 8.230 nan 0.000 0.433 136 E N 0.167 120.396 120.200 0.048 0.000 2.097 136 E HA -0.291 4.083 4.350 0.040 0.000 0.196 136 E C 1.967 178.556 176.600 -0.019 0.000 1.000 136 E CA 1.473 57.876 56.400 0.005 0.000 0.804 136 E CB -0.138 29.571 29.700 0.015 0.000 0.740 136 E HN 0.323 nan 8.360 nan 0.000 0.454 137 E N -0.009 120.188 120.200 -0.004 0.000 2.058 137 E HA -0.160 4.214 4.350 0.040 0.000 0.194 137 E C 1.932 178.520 176.600 -0.021 0.000 0.997 137 E CA 1.927 58.319 56.400 -0.012 0.000 0.801 137 E CB -0.319 29.382 29.700 0.000 0.000 0.746 137 E HN 0.230 nan 8.360 nan 0.000 0.450 138 T N -0.274 114.277 114.554 -0.004 0.000 2.746 138 T HA -0.117 4.257 4.350 0.040 0.000 0.267 138 T C 1.918 176.587 174.700 -0.052 0.000 1.039 138 T CA 1.303 63.405 62.100 0.004 0.000 1.142 138 T CB -0.348 68.565 68.868 0.074 0.000 0.866 138 T HN 0.002 nan 8.240 nan 0.000 0.444 139 V N 2.380 122.166 119.914 -0.213 0.000 2.343 139 V HA -0.162 3.982 4.120 0.040 0.000 0.247 139 V C 2.781 178.850 176.094 -0.041 0.000 1.051 139 V CA 1.979 64.118 62.300 -0.267 0.000 1.036 139 V CB -0.907 30.735 31.823 -0.302 0.000 0.654 139 V HN 0.679 nan 8.190 nan 0.000 0.451 140 S N -1.478 114.196 115.700 -0.044 0.000 2.547 140 S HA -0.179 4.315 4.470 0.040 0.000 0.235 140 S C 1.767 176.326 174.600 -0.068 0.000 0.980 140 S CA 1.316 59.495 58.200 -0.036 0.000 0.941 140 S CB -0.971 62.205 63.200 -0.041 0.000 0.763 140 S HN 0.583 nan 8.310 nan 0.000 0.532 141 C N 0.420 119.654 119.300 -0.110 0.000 2.468 141 C HA 0.367 4.851 4.460 0.040 0.000 0.277 141 C C 0.880 175.550 174.990 -0.533 0.000 1.400 141 C CA -0.596 58.178 59.018 -0.407 0.000 1.770 141 C CB -1.561 25.799 27.740 -0.633 0.000 1.905 141 C HN 0.583 nan 8.230 nan 0.000 0.519 142 F N 0.450 120.223 119.950 -0.295 0.000 2.484 142 F HA 0.320 4.864 4.527 0.028 0.000 0.360 142 F C 1.406 177.175 175.800 -0.053 0.000 1.101 142 F CA 0.106 58.063 58.000 -0.070 0.000 1.251 142 F CB 0.707 39.712 39.000 0.009 0.000 1.132 142 F HN 0.108 nan 8.300 nan 0.000 0.570 143 A N 1.650 124.561 122.820 0.151 0.000 2.014 143 A HA -0.079 4.265 4.320 0.040 0.000 0.218 143 A C 1.005 178.664 177.584 0.125 0.000 1.163 143 A CA 0.690 52.788 52.037 0.103 0.000 0.652 143 A CB -0.377 18.674 19.000 0.084 0.000 0.808 143 A HN 0.674 nan 8.150 nan 0.000 0.449 144 D N 0.317 120.836 120.400 0.199 0.000 2.358 144 D HA 0.200 4.864 4.640 0.040 0.000 0.244 144 D C -0.094 176.263 176.300 0.096 0.000 1.163 144 D CA 0.038 54.126 54.000 0.146 0.000 0.945 144 D CB 0.534 41.443 40.800 0.181 0.000 1.152 144 D HN -0.062 nan 8.370 nan 0.000 0.451 145 K N 1.667 122.098 120.400 0.051 0.000 2.185 145 K HA 0.180 4.524 4.320 0.040 0.000 0.271 145 K C -1.636 174.958 176.600 -0.009 0.000 1.013 145 K CA -1.604 54.695 56.287 0.020 0.000 0.943 145 K CB 0.678 33.187 32.500 0.016 0.000 0.998 145 K HN 0.150 nan 8.250 nan 0.000 0.468 146 P HA -0.207 nan 4.420 nan 0.000 0.217 146 P C 0.957 178.239 177.300 -0.030 0.000 1.148 146 P CA 1.298 64.362 63.100 -0.060 0.000 0.834 146 P CB 0.338 32.011 31.700 -0.045 0.000 0.783 147 E N -0.759 119.436 120.200 -0.009 0.000 2.204 147 E HA -0.168 4.206 4.350 0.040 0.000 0.195 147 E C 1.182 177.789 176.600 0.012 0.000 0.990 147 E CA 0.999 57.402 56.400 0.005 0.000 0.821 147 E CB -0.360 29.345 29.700 0.008 0.000 0.750 147 E HN 0.126 nan 8.360 nan 0.000 0.477 148 N N -0.163 118.541 118.700 0.006 0.000 2.336 148 N HA 0.114 4.878 4.740 0.040 0.000 0.189 148 N C -0.484 175.028 175.510 0.003 0.000 1.113 148 N CA 0.260 53.317 53.050 0.012 0.000 0.858 148 N CB 0.377 38.878 38.487 0.022 0.000 0.970 148 N HN 0.194 nan 8.380 nan 0.000 0.471 149 I N 1.457 122.014 120.570 -0.022 0.000 2.342 149 I HA 0.187 4.380 4.170 0.040 0.000 0.291 149 I C -0.071 176.097 176.117 0.086 0.000 1.010 149 I CA -0.507 60.762 61.300 -0.050 0.000 1.308 149 I CB 1.058 38.916 38.000 -0.235 0.000 1.400 149 I HN -0.266 nan 8.210 nan 0.000 0.488 150 L N 6.180 127.489 121.223 0.145 0.000 2.322 150 L HA 0.771 5.134 4.340 0.040 0.000 0.279 150 L C 0.014 177.203 176.870 0.532 0.000 1.036 150 L CA -0.502 54.527 54.840 0.315 0.000 0.807 150 L CB 1.597 43.702 42.059 0.075 0.000 1.226 150 L HN 0.659 nan 8.230 nan 0.000 0.433 151 A N 2.214 125.393 122.820 0.598 0.000 2.359 151 A HA 0.555 4.899 4.320 0.040 0.000 0.303 151 A C -2.011 175.805 177.584 0.386 0.000 1.066 151 A CA -0.347 51.884 52.037 0.323 0.000 0.730 151 A CB 1.006 20.063 19.000 0.095 0.000 1.211 151 A HN 0.734 nan 8.150 nan 0.000 0.439 152 W N 4.384 125.617 121.300 -0.113 0.000 2.471 152 W HA 0.638 5.305 4.660 0.013 0.000 0.318 152 W C -1.499 174.863 176.519 -0.261 0.000 1.034 152 W CA -0.686 56.487 57.345 -0.287 0.000 1.224 152 W CB 1.210 30.116 29.460 -0.923 0.000 1.335 152 W HN 0.575 nan 8.180 nan 0.000 0.452 153 L N 7.613 128.399 121.223 -0.729 0.000 2.278 153 L HA 0.498 4.862 4.340 0.040 0.000 0.287 153 L C 1.146 177.253 176.870 -1.271 0.000 1.072 153 L CA -0.520 53.908 54.840 -0.685 0.000 0.819 153 L CB 0.166 42.024 42.059 -0.334 0.000 1.176 153 L HN 0.639 nan 8.230 nan 0.000 0.435 154 G N 3.710 111.905 108.800 -1.008 0.000 2.621 154 G HA2 0.399 4.383 3.960 0.040 0.000 0.271 154 G HA3 0.399 4.383 3.960 0.040 0.000 0.271 154 G C -2.622 171.983 174.900 -0.492 0.000 1.236 154 G CA -1.240 43.235 45.100 -1.042 0.000 0.958 154 G HN 0.367 nan 8.290 nan 0.000 0.512 155 P HA 0.390 nan 4.420 nan 0.000 0.271 155 P C -0.335 176.772 177.300 -0.321 0.000 1.233 155 P CA 0.308 63.154 63.100 -0.423 0.000 0.764 155 P CB 1.168 32.305 31.700 -0.937 0.000 0.825 156 A N 3.993 126.705 122.820 -0.181 0.000 2.530 156 A HA 0.608 4.952 4.320 0.040 0.000 0.288 156 A C -0.673 176.790 177.584 -0.202 0.000 1.172 156 A CA -1.007 50.890 52.037 -0.233 0.000 0.733 156 A CB 0.755 19.525 19.000 -0.383 0.000 1.320 156 A HN 0.537 nan 8.150 nan 0.000 0.419 157 I N 1.515 121.934 120.570 -0.252 0.000 2.587 157 I HA 0.404 4.598 4.170 0.040 0.000 0.284 157 I C 0.930 176.913 176.117 -0.223 0.000 1.134 157 I CA 0.432 61.623 61.300 -0.183 0.000 1.410 157 I CB 0.385 38.262 38.000 -0.206 0.000 1.392 157 I HN 0.704 nan 8.210 nan 0.000 0.545 158 G N 7.354 116.120 108.800 -0.057 0.000 2.580 158 G HA2 0.304 4.288 3.960 0.040 0.000 0.278 158 G HA3 0.304 4.288 3.960 0.040 0.000 0.278 158 G C -1.740 173.151 174.900 -0.014 0.000 1.212 158 G CA -0.868 44.237 45.100 0.008 0.000 0.939 158 G HN 0.574 nan 8.290 nan 0.000 0.513 159 P HA -0.068 nan 4.420 nan 0.000 0.225 159 P C 1.125 178.379 177.300 -0.077 0.000 1.148 159 P CA 0.827 63.898 63.100 -0.048 0.000 0.779 159 P CB 0.281 31.958 31.700 -0.039 0.000 0.780 160 R N -0.860 119.601 120.500 -0.065 0.000 2.317 160 R HA 0.301 4.665 4.340 0.040 0.000 0.208 160 R C 1.870 178.062 176.300 -0.180 0.000 0.914 160 R CA 0.696 56.732 56.100 -0.106 0.000 1.060 160 R CB 0.027 30.296 30.300 -0.053 0.000 1.015 160 R HN 0.154 nan 8.270 nan 0.000 0.498 161 A N 0.052 122.761 122.820 -0.185 0.000 2.141 161 A HA 0.131 4.475 4.320 0.040 0.000 0.201 161 A C 0.115 177.568 177.584 -0.219 0.000 1.344 161 A CA -0.359 51.459 52.037 -0.365 0.000 0.971 161 A CB 0.326 19.011 19.000 -0.524 0.000 1.035 161 A HN 0.196 nan 8.150 nan 0.000 0.480 162 F N 2.949 122.738 119.950 -0.268 0.000 2.600 162 F HA 0.359 4.924 4.527 0.064 0.000 0.345 162 F C 0.314 176.005 175.800 -0.181 0.000 1.271 162 F CA -1.158 56.720 58.000 -0.202 0.000 1.138 162 F CB -0.648 38.232 39.000 -0.200 0.000 1.449 162 F HN 0.312 nan 8.300 nan 0.000 0.645 163 E N 4.878 125.026 120.200 -0.087 0.000 2.197 163 E HA 0.541 4.915 4.350 0.040 0.000 0.281 163 E C -1.156 175.304 176.600 -0.233 0.000 0.995 163 E CA -0.572 55.716 56.400 -0.186 0.000 0.808 163 E CB 1.341 30.976 29.700 -0.108 0.000 1.093 163 E HN 0.447 nan 8.360 nan 0.000 0.394 164 V N 0.787 120.539 119.914 -0.270 0.000 3.141 164 V HA 0.837 4.981 4.120 0.040 0.000 0.312 164 V C 0.285 176.312 176.094 -0.112 0.000 1.157 164 V CA -0.708 61.412 62.300 -0.299 0.000 1.041 164 V CB 1.411 32.909 31.823 -0.541 0.000 1.071 164 V HN 0.669 nan 8.190 nan 0.000 0.441 165 G N -0.461 108.260 108.800 -0.132 0.000 2.504 165 G HA2 0.545 4.529 3.960 0.040 0.000 0.288 165 G HA3 0.545 4.529 3.960 0.040 0.000 0.288 165 G C 1.023 175.909 174.900 -0.023 0.000 1.182 165 G CA -0.182 44.894 45.100 -0.040 0.000 0.894 165 G HN 1.669 nan 8.290 nan 0.000 0.521 166 A N 0.163 123.028 122.820 0.074 0.000 1.971 166 A HA -0.196 4.148 4.320 0.040 0.000 0.222 166 A C 2.128 179.625 177.584 -0.145 0.000 1.182 166 A CA 2.515 54.570 52.037 0.030 0.000 0.649 166 A CB -0.495 18.557 19.000 0.087 0.000 0.818 166 A HN 0.694 nan 8.150 nan 0.000 0.458 167 E N -0.161 119.976 120.200 -0.104 0.000 2.153 167 E HA -0.109 4.265 4.350 0.040 0.000 0.194 167 E C 1.760 178.263 176.600 -0.161 0.000 0.988 167 E CA 1.490 57.830 56.400 -0.100 0.000 0.811 167 E CB -0.382 29.299 29.700 -0.032 0.000 0.746 167 E HN 0.339 nan 8.360 nan 0.000 0.466 168 V N 0.383 120.121 119.914 -0.293 0.000 2.323 168 V HA -0.158 3.985 4.120 0.040 0.000 0.244 168 V C 2.579 178.545 176.094 -0.214 0.000 1.041 168 V CA 1.917 63.990 62.300 -0.377 0.000 1.025 168 V CB -0.610 30.792 31.823 -0.702 0.000 0.656 168 V HN 0.263 nan 8.190 nan 0.000 0.451 169 R N 0.329 120.446 120.500 -0.639 0.000 2.096 169 R HA -0.250 4.114 4.340 0.040 0.000 0.240 169 R C 2.289 178.220 176.300 -0.615 0.000 1.139 169 R CA 2.309 57.630 56.100 -1.298 0.000 0.952 169 R CB -0.283 29.039 30.300 -1.630 0.000 0.854 169 R HN 0.624 nan 8.270 nan 0.000 0.436 170 E N -0.280 119.693 120.200 -0.378 0.000 2.058 170 E HA -0.229 4.145 4.350 0.040 0.000 0.194 170 E C 2.000 178.537 176.600 -0.105 0.000 0.997 170 E CA 1.408 57.686 56.400 -0.203 0.000 0.801 170 E CB -0.186 29.432 29.700 -0.136 0.000 0.746 170 E HN 0.522 nan 8.360 nan 0.000 0.450 171 A N 1.017 123.802 122.820 -0.058 0.000 1.865 171 A HA -0.144 4.200 4.320 0.040 0.000 0.217 171 A C 0.993 178.552 177.584 -0.043 0.000 1.191 171 A CA 0.997 53.019 52.037 -0.025 0.000 0.623 171 A CB -0.738 18.291 19.000 0.048 0.000 0.826 171 A HN 0.100 nan 8.150 nan 0.000 0.444 175 V N 0.578 120.501 119.914 0.015 0.000 2.379 175 V HA 0.173 4.317 4.120 0.040 0.000 0.243 175 V C 0.497 176.617 176.094 0.044 0.000 1.035 175 V CA 2.041 64.354 62.300 0.022 0.000 1.035 175 V CB 0.063 31.897 31.823 0.019 0.000 0.673 175 V HN 0.609 nan 8.190 nan 0.000 0.457 176 D N -1.863 118.580 120.400 0.072 0.000 2.861 176 D HA 0.451 5.115 4.640 0.040 0.000 0.216 176 D C 0.265 176.609 176.300 0.073 0.000 1.323 176 D CA 0.203 54.243 54.000 0.067 0.000 0.917 176 D CB 1.740 42.586 40.800 0.075 0.000 1.582 176 D HN 0.061 nan 8.370 nan 0.000 0.576 177 A N 4.043 126.890 122.820 0.044 0.000 2.209 177 A HA -0.036 4.308 4.320 0.040 0.000 0.212 177 A C 1.859 179.468 177.584 0.042 0.000 1.158 177 A CA 0.616 52.673 52.037 0.033 0.000 0.742 177 A CB -0.230 18.778 19.000 0.013 0.000 0.790 177 A HN 0.579 nan 8.150 nan 0.000 0.472 178 K N -0.081 120.348 120.400 0.049 0.000 2.127 178 K HA -0.245 4.099 4.320 0.040 0.000 0.208 178 K C 2.172 178.815 176.600 0.072 0.000 1.047 178 K CA 1.255 57.573 56.287 0.051 0.000 0.927 178 K CB -0.333 32.196 32.500 0.049 0.000 0.716 178 K HN 0.510 nan 8.250 nan 0.000 0.450 179 A N 1.404 124.290 122.820 0.111 0.000 1.986 179 A HA -0.233 4.111 4.320 0.040 0.000 0.220 179 A C 2.149 179.872 177.584 0.232 0.000 1.171 179 A CA 2.334 54.481 52.037 0.183 0.000 0.640 179 A CB -0.723 18.448 19.000 0.284 0.000 0.811 179 A HN 0.508 nan 8.150 nan 0.000 0.451 180 S N 0.292 116.069 115.700 0.129 0.000 2.402 180 S HA -0.107 4.387 4.470 0.040 0.000 0.233 180 S C 1.992 176.678 174.600 0.144 0.000 1.030 180 S CA 1.465 59.726 58.200 0.103 0.000 1.003 180 S CB -0.805 62.406 63.200 0.018 0.000 0.813 180 S HN 1.064 nan 8.310 nan 0.000 0.477 181 A N 1.621 124.495 122.820 0.089 0.000 2.019 181 A HA 0.350 4.694 4.320 0.040 0.000 0.219 181 A C 2.287 179.874 177.584 0.005 0.000 1.164 181 A CA 1.477 53.541 52.037 0.045 0.000 0.644 181 A CB -1.082 17.930 19.000 0.021 0.000 0.805 181 A HN 0.972 nan 8.150 nan 0.000 0.449 182 A N -1.839 120.960 122.820 -0.036 0.000 2.251 182 A HA 0.520 4.864 4.320 0.040 0.000 0.209 182 A C 0.066 177.321 177.584 -0.547 0.000 1.187 182 A CA -0.130 51.733 52.037 -0.291 0.000 0.823 182 A CB -0.228 18.516 19.000 -0.427 0.000 0.846 182 A HN 0.314 nan 8.150 nan 0.000 0.486 183 F N -0.556 119.323 119.950 -0.120 0.000 2.520 183 F HA 0.668 5.220 4.527 0.043 0.000 0.322 183 F C -0.208 175.612 175.800 0.034 0.000 1.103 183 F CA -0.922 57.021 58.000 -0.096 0.000 0.926 183 F CB 1.820 40.677 39.000 -0.239 0.000 1.154 183 F HN -0.110 nan 8.300 nan 0.000 0.453 184 I N 2.159 122.889 120.570 0.268 0.000 2.499 184 I HA 0.260 4.453 4.170 0.040 0.000 0.288 184 I C -0.635 175.616 176.117 0.223 0.000 1.048 184 I CA -1.001 60.429 61.300 0.217 0.000 1.062 184 I CB 1.895 39.945 38.000 0.083 0.000 1.238 184 I HN 0.525 nan 8.210 nan 0.000 0.426 185 Q N 3.850 123.716 119.800 0.110 0.000 2.369 185 Q HA -0.024 4.340 4.340 0.040 0.000 0.295 185 Q C -0.559 175.383 176.000 -0.098 0.000 1.075 185 Q CA 0.865 56.511 55.803 -0.262 0.000 0.941 185 Q CB 0.387 28.988 28.738 -0.228 0.000 1.260 185 Q HN 0.478 nan 8.270 nan 0.000 0.417 186 H N 0.050 118.928 119.070 -0.319 0.000 2.643 186 H HA 0.321 4.902 4.556 0.043 0.000 0.229 186 H C 0.117 175.332 175.328 -0.190 0.000 1.410 186 H CA 0.868 56.803 56.048 -0.189 0.000 1.458 186 H CB -0.096 29.584 29.762 -0.137 0.000 1.792 186 H HN 0.879 nan 8.280 nan 0.000 0.563 187 G N 1.888 110.511 108.800 -0.295 0.000 2.527 187 G HA2 -0.292 3.692 3.960 0.040 0.000 0.262 187 G HA3 -0.292 3.692 3.960 0.040 0.000 0.262 187 G C 0.314 175.085 174.900 -0.214 0.000 1.153 187 G CA 0.202 45.161 45.100 -0.235 0.000 0.954 187 G HN 0.507 nan 8.290 nan 0.000 0.552 188 D N 1.738 122.039 120.400 -0.166 0.000 2.370 188 D HA 0.362 5.026 4.640 0.040 0.000 0.230 188 D C 0.853 177.054 176.300 -0.166 0.000 1.143 188 D CA 0.677 54.587 54.000 -0.151 0.000 0.834 188 D CB 0.594 41.344 40.800 -0.083 0.000 0.944 188 D HN 0.167 nan 8.370 nan 0.000 0.504 189 K N -0.467 119.793 120.400 -0.233 0.000 2.349 189 K HA 0.529 4.873 4.320 0.040 0.000 0.243 189 K C -1.296 175.078 176.600 -0.378 0.000 1.058 189 K CA -0.606 55.583 56.287 -0.164 0.000 0.871 189 K CB 1.620 34.104 32.500 -0.026 0.000 1.337 189 K HN -0.199 nan 8.250 nan 0.000 0.469 190 Y N -0.305 119.987 120.300 -0.014 0.000 2.545 190 Y HA 0.520 5.094 4.550 0.039 0.000 0.348 190 Y C -0.747 175.101 175.900 -0.087 0.000 1.002 190 Y CA -0.901 57.203 58.100 0.007 0.000 1.039 190 Y CB 1.458 39.963 38.460 0.075 0.000 1.271 190 Y HN 0.143 nan 8.280 nan 0.000 0.467 191 L N 2.637 123.881 121.223 0.036 0.000 2.282 191 L HA 0.779 5.143 4.340 0.040 0.000 0.288 191 L C -0.246 176.509 176.870 -0.191 0.000 1.033 191 L CA -0.694 54.059 54.840 -0.145 0.000 0.807 191 L CB 1.158 43.092 42.059 -0.208 0.000 1.209 191 L HN 0.752 nan 8.230 nan 0.000 0.423 192 A N 2.049 124.641 122.820 -0.381 0.000 2.324 192 A HA 0.456 4.800 4.320 0.040 0.000 0.330 192 A C -0.870 176.484 177.584 -0.385 0.000 1.165 192 A CA -0.522 51.117 52.037 -0.664 0.000 0.813 192 A CB 1.052 19.449 19.000 -1.005 0.000 1.197 192 A HN 0.626 nan 8.150 nan 0.000 0.484 193 D N 2.618 122.741 120.400 -0.461 0.000 2.467 193 D HA 0.226 4.890 4.640 0.040 0.000 0.220 193 D C 0.680 176.800 176.300 -0.299 0.000 1.103 193 D CA -0.369 53.472 54.000 -0.266 0.000 0.886 193 D CB 0.608 41.295 40.800 -0.188 0.000 1.025 193 D HN 0.304 nan 8.370 nan 0.000 0.514 194 I N 4.004 124.404 120.570 -0.283 0.000 2.361 194 I HA -0.244 3.950 4.170 0.040 0.000 0.251 194 I C 1.088 177.023 176.117 -0.304 0.000 1.133 194 I CA 1.359 62.469 61.300 -0.317 0.000 1.413 194 I CB -0.178 37.587 38.000 -0.391 0.000 1.073 194 I HN 0.409 nan 8.210 nan 0.000 0.424 195 Y N -0.176 120.042 120.300 -0.136 0.000 2.263 195 Y HA -0.187 4.373 4.550 0.017 0.000 0.292 195 Y C 2.651 178.478 175.900 -0.120 0.000 1.130 195 Y CA 1.502 59.519 58.100 -0.138 0.000 1.179 195 Y CB -1.026 37.344 38.460 -0.149 0.000 0.998 195 Y HN 0.259 nan 8.280 nan 0.000 0.532 196 Q N 0.319 120.128 119.800 0.014 0.000 2.084 196 Q HA -0.163 4.201 4.340 0.040 0.000 0.202 196 Q C 2.068 178.032 176.000 -0.060 0.000 0.978 196 Q CA 1.554 57.332 55.803 -0.041 0.000 0.844 196 Q CB -0.257 28.427 28.738 -0.090 0.000 0.898 196 Q HN 0.500 nan 8.270 nan 0.000 0.426 197 L N -0.043 121.105 121.223 -0.124 0.000 2.017 197 L HA -0.191 4.173 4.340 0.040 0.000 0.208 197 L C 2.570 179.457 176.870 0.028 0.000 1.073 197 L CA 1.071 55.859 54.840 -0.086 0.000 0.745 197 L CB -0.663 41.240 42.059 -0.260 0.000 0.894 197 L HN 0.293 nan 8.230 nan 0.000 0.432 198 A N 0.255 123.087 122.820 0.019 0.000 1.883 198 A HA -0.240 4.104 4.320 0.040 0.000 0.217 198 A C 2.370 179.989 177.584 0.057 0.000 1.186 198 A CA 1.776 53.847 52.037 0.057 0.000 0.624 198 A CB -0.558 18.461 19.000 0.032 0.000 0.822 198 A HN 0.330 nan 8.150 nan 0.000 0.444 199 R N -0.643 119.875 120.500 0.031 0.000 2.105 199 R HA -0.175 4.189 4.340 0.040 0.000 0.239 199 R C 2.481 178.798 176.300 0.029 0.000 1.135 199 R CA 1.744 57.855 56.100 0.019 0.000 0.967 199 R CB -0.322 29.974 30.300 -0.006 0.000 0.861 199 R HN 0.713 nan 8.270 nan 0.000 0.442 200 Q N -0.233 119.588 119.800 0.035 0.000 2.046 200 Q HA -0.089 4.275 4.340 0.040 0.000 0.200 200 Q C 2.122 178.161 176.000 0.065 0.000 0.975 200 Q CA 0.996 56.827 55.803 0.047 0.000 0.836 200 Q CB 0.046 28.817 28.738 0.055 0.000 0.896 200 Q HN 0.156 nan 8.270 nan 0.000 0.428 201 R N 0.633 121.185 120.500 0.087 0.000 2.096 201 R HA -0.080 4.284 4.340 0.040 0.000 0.235 201 R C 2.243 178.591 176.300 0.081 0.000 1.127 201 R CA 1.018 57.175 56.100 0.094 0.000 0.968 201 R CB -0.843 29.530 30.300 0.122 0.000 0.861 201 R HN 0.317 nan 8.270 nan 0.000 0.440 202 L N 0.192 121.468 121.223 0.088 0.000 2.056 202 L HA -0.108 4.256 4.340 0.040 0.000 0.207 202 L C 2.596 179.498 176.870 0.054 0.000 1.078 202 L CA 1.366 56.261 54.840 0.091 0.000 0.749 202 L CB -0.616 41.509 42.059 0.110 0.000 0.901 202 L HN 0.146 nan 8.230 nan 0.000 0.433 203 A N 0.149 122.993 122.820 0.040 0.000 1.898 203 A HA -0.206 4.138 4.320 0.040 0.000 0.216 203 A C 1.990 179.588 177.584 0.024 0.000 1.181 203 A CA 1.765 53.816 52.037 0.024 0.000 0.620 203 A CB -0.597 18.413 19.000 0.017 0.000 0.819 203 A HN 0.416 nan 8.150 nan 0.000 0.442 204 N N -0.203 118.515 118.700 0.031 0.000 2.192 204 N HA -0.121 4.643 4.740 0.040 0.000 0.188 204 N C 1.284 176.806 175.510 0.020 0.000 1.013 204 N CA 1.517 54.583 53.050 0.028 0.000 0.863 204 N CB -0.301 38.209 38.487 0.037 0.000 0.990 204 N HN 0.269 nan 8.380 nan 0.000 0.430 205 V N -1.280 118.645 119.914 0.020 0.000 3.660 205 V HA 0.262 4.406 4.120 0.040 0.000 0.276 205 V C 1.257 177.350 176.094 -0.001 0.000 1.317 205 V CA 0.844 63.148 62.300 0.007 0.000 1.097 205 V CB 0.166 31.992 31.823 0.005 0.000 0.863 205 V HN 0.460 nan 8.190 nan 0.000 0.438 206 G N 0.103 108.907 108.800 0.006 0.000 2.159 206 G HA2 -0.196 3.788 3.960 0.040 0.000 0.227 206 G HA3 -0.196 3.788 3.960 0.040 0.000 0.227 206 G C 0.177 175.078 174.900 0.003 0.000 0.986 206 G CA 0.069 45.170 45.100 0.002 0.000 0.651 206 G HN 0.360 nan 8.290 nan 0.000 0.523 207 V N 0.998 120.920 119.914 0.014 0.000 2.427 207 V HA 0.384 4.528 4.120 0.040 0.000 0.268 207 V C 1.080 177.190 176.094 0.027 0.000 1.046 207 V CA 0.744 63.064 62.300 0.032 0.000 0.970 207 V CB 1.241 33.116 31.823 0.085 0.000 1.001 207 V HN 0.491 nan 8.190 nan 0.000 0.476 208 E N 2.310 122.519 120.200 0.016 0.000 2.465 208 E HA 0.110 4.484 4.350 0.040 0.000 0.209 208 E C 0.040 176.610 176.600 -0.050 0.000 0.951 208 E CA -0.127 56.266 56.400 -0.012 0.000 0.997 208 E CB 0.538 30.234 29.700 -0.006 0.000 1.025 208 E HN 0.612 nan 8.360 nan 0.000 0.500 209 Q N 1.305 121.095 119.800 -0.016 0.000 2.503 209 Q HA 0.349 4.713 4.340 0.040 0.000 0.227 209 Q C -0.482 175.404 176.000 -0.190 0.000 1.109 209 Q CA 0.289 56.044 55.803 -0.081 0.000 0.922 209 Q CB 0.773 29.619 28.738 0.181 0.000 1.249 209 Q HN 0.235 nan 8.270 nan 0.000 0.530 210 I N 2.657 122.903 120.570 -0.539 0.000 2.436 210 I HA 0.484 4.678 4.170 0.040 0.000 0.289 210 I C -0.562 175.156 176.117 -0.665 0.000 1.010 210 I CA -0.653 60.428 61.300 -0.364 0.000 1.098 210 I CB 1.066 38.964 38.000 -0.171 0.000 1.266 210 I HN 0.242 nan 8.210 nan 0.000 0.434 211 F N 2.611 122.625 119.950 0.107 0.000 2.631 211 F HA 0.836 5.381 4.527 0.029 0.000 0.328 211 F C 0.955 176.708 175.800 -0.078 0.000 1.067 211 F CA -0.283 57.789 58.000 0.120 0.000 0.969 211 F CB 1.599 40.800 39.000 0.334 0.000 1.332 211 F HN 0.673 nan 8.300 nan 0.000 0.490 212 G N 0.477 109.344 108.800 0.112 0.000 2.539 212 G HA2 0.271 4.255 3.960 0.040 0.000 0.256 212 G HA3 0.271 4.255 3.960 0.040 0.000 0.256 212 G C 0.675 175.317 174.900 -0.430 0.000 1.233 212 G CA 0.018 44.955 45.100 -0.272 0.000 0.936 212 G HN 2.153 nan 8.290 nan 0.000 0.571 213 G N -0.988 107.382 108.800 -0.717 0.000 2.176 213 G HA2 0.039 4.023 3.960 0.040 0.000 0.252 213 G HA3 0.039 4.023 3.960 0.040 0.000 0.252 213 G C 0.550 174.821 174.900 -1.048 0.000 1.024 213 G CA 1.412 45.796 45.100 -1.194 0.000 0.755 213 G HN 2.198 nan 8.290 nan 0.000 0.507 214 D N -1.333 118.719 120.400 -0.579 0.000 2.433 214 D HA 0.167 4.831 4.640 0.040 0.000 0.211 214 D C 1.116 177.312 176.300 -0.173 0.000 1.114 214 D CA -0.136 53.681 54.000 -0.304 0.000 0.837 214 D CB 0.432 41.147 40.800 -0.142 0.000 0.984 214 D HN 0.367 nan 8.370 nan 0.000 0.505 215 R N -0.024 120.362 120.500 -0.190 0.000 2.782 215 R HA 0.621 4.985 4.340 0.040 0.000 0.258 215 R C -0.639 175.692 176.300 0.052 0.000 1.055 215 R CA -0.765 55.329 56.100 -0.010 0.000 1.065 215 R CB 1.284 31.585 30.300 0.002 0.000 1.172 215 R HN 0.120 nan 8.270 nan 0.000 0.510 216 C N 1.035 120.390 119.300 0.092 0.000 2.522 216 C HA 0.235 4.719 4.460 0.040 0.000 0.344 216 C C 1.724 176.785 174.990 0.118 0.000 1.104 216 C CA -0.191 58.887 59.018 0.099 0.000 1.317 216 C CB 0.340 28.160 27.740 0.133 0.000 1.896 216 C HN 1.002 nan 8.230 nan 0.000 0.443 217 T N 1.863 116.413 114.554 -0.007 0.000 2.788 217 T HA -0.207 4.167 4.350 0.040 0.000 0.268 217 T C 1.444 176.278 174.700 0.225 0.000 1.044 217 T CA 1.894 64.030 62.100 0.059 0.000 1.139 217 T CB -0.470 68.380 68.868 -0.030 0.000 0.867 217 T HN 0.879 nan 8.240 nan 0.000 0.454 218 Y N 1.988 122.335 120.300 0.078 0.000 2.184 218 Y HA -0.049 4.521 4.550 0.034 0.000 0.290 218 Y C 2.726 178.675 175.900 0.082 0.000 1.129 218 Y CA 1.711 59.858 58.100 0.078 0.000 1.144 218 Y CB -0.406 38.085 38.460 0.051 0.000 0.995 218 Y HN 0.178 nan 8.280 nan 0.000 0.513 219 T N 0.449 115.192 114.554 0.315 0.000 2.674 219 T HA -0.172 4.202 4.350 0.040 0.000 0.265 219 T C 0.545 175.321 174.700 0.127 0.000 1.039 219 T CA 1.549 63.772 62.100 0.206 0.000 1.150 219 T CB -0.299 68.673 68.868 0.173 0.000 0.864 219 T HN 0.347 nan 8.240 nan 0.000 0.427 220 E N 2.565 122.870 120.200 0.175 0.000 2.148 220 E HA 0.074 4.448 4.350 0.040 0.000 0.308 220 E C 0.562 177.197 176.600 0.058 0.000 1.278 220 E CA -0.346 56.132 56.400 0.130 0.000 1.368 220 E CB -0.183 29.644 29.700 0.212 0.000 1.229 220 E HN 0.590 nan 8.360 nan 0.000 0.494 221 N N 0.768 119.469 118.700 0.001 0.000 2.443 221 N HA -0.184 4.580 4.740 0.040 0.000 0.184 221 N C 1.035 176.483 175.510 -0.103 0.000 1.037 221 N CA 0.727 53.748 53.050 -0.049 0.000 0.896 221 N CB 0.191 38.636 38.487 -0.071 0.000 0.959 221 N HN 0.185 nan 8.380 nan 0.000 0.442 222 E N -0.548 119.582 120.200 -0.117 0.000 2.442 222 E HA 0.056 4.430 4.350 0.040 0.000 0.195 222 E C 0.841 177.284 176.600 -0.261 0.000 1.030 222 E CA 0.685 56.990 56.400 -0.158 0.000 0.869 222 E CB 0.127 29.759 29.700 -0.113 0.000 0.857 222 E HN 0.505 nan 8.360 nan 0.000 0.505 223 T N -0.237 114.097 114.554 -0.368 0.000 3.018 223 T HA 0.170 4.543 4.350 0.040 0.000 0.246 223 T C 0.107 174.277 174.700 -0.884 0.000 1.026 223 T CA 0.306 61.986 62.100 -0.701 0.000 1.081 223 T CB 0.265 68.531 68.868 -1.004 0.000 0.970 223 T HN -0.098 nan 8.240 nan 0.000 0.475 224 F N 0.352 120.206 119.950 -0.160 0.000 2.576 224 F HA 0.617 5.186 4.527 0.070 0.000 0.313 224 F C -0.608 175.074 175.800 -0.195 0.000 1.078 224 F CA -2.521 55.387 58.000 -0.154 0.000 0.921 224 F CB 0.925 39.925 39.000 -0.001 0.000 1.232 224 F HN -0.093 nan 8.300 nan 0.000 0.459 225 F N 0.940 121.049 119.950 0.265 0.000 2.450 225 F HA 0.445 4.988 4.527 0.026 0.000 0.339 225 F C 0.653 176.555 175.800 0.171 0.000 1.146 225 F CA -0.232 57.870 58.000 0.171 0.000 1.267 225 F CB 0.998 40.096 39.000 0.163 0.000 1.178 225 F HN 0.312 nan 8.300 nan 0.000 0.585 226 S N 2.197 118.088 115.700 0.318 0.000 2.720 226 S HA 0.213 4.706 4.470 0.040 0.000 0.278 226 S C 0.163 174.901 174.600 0.230 0.000 1.172 226 S CA -0.646 57.697 58.200 0.238 0.000 1.019 226 S CB 0.200 63.487 63.200 0.144 0.000 1.049 226 S HN 0.610 nan 8.310 nan 0.000 0.483 227 Y N 5.334 125.717 120.300 0.139 0.000 2.181 227 Y HA -0.050 4.527 4.550 0.045 0.000 0.288 227 Y C 2.271 178.246 175.900 0.125 0.000 1.146 227 Y CA 2.283 60.453 58.100 0.116 0.000 1.164 227 Y CB -0.089 38.438 38.460 0.113 0.000 0.982 227 Y HN 0.769 nan 8.280 nan 0.000 0.515 228 R N 0.682 121.319 120.500 0.229 0.000 2.073 228 R HA -0.160 4.204 4.340 0.040 0.000 0.234 228 R C 2.541 178.937 176.300 0.160 0.000 1.134 228 R CA 2.009 58.230 56.100 0.201 0.000 0.952 228 R CB -0.585 29.921 30.300 0.343 0.000 0.850 228 R HN 0.332 nan 8.270 nan 0.000 0.433 229 R N -0.445 120.123 120.500 0.113 0.000 2.070 229 R HA -0.118 4.246 4.340 0.040 0.000 0.233 229 R C 0.816 177.054 176.300 -0.104 0.000 1.137 229 R CA 2.153 58.156 56.100 -0.162 0.000 0.945 229 R CB -0.075 29.935 30.300 -0.484 0.000 0.845 229 R HN 0.340 nan 8.270 nan 0.000 0.430 230 D N -1.282 119.068 120.400 -0.083 0.000 2.423 230 D HA -0.010 4.654 4.640 0.040 0.000 0.212 230 D C 0.931 177.150 176.300 -0.135 0.000 1.060 230 D CA 0.326 54.276 54.000 -0.083 0.000 0.872 230 D CB 0.485 41.271 40.800 -0.022 0.000 1.012 230 D HN 0.190 nan 8.370 nan 0.000 0.503 231 K N -0.176 120.066 120.400 -0.262 0.000 10.883 231 K HA -0.210 4.134 4.320 0.040 0.000 0.526 231 K C -0.341 176.161 176.600 -0.164 0.000 0.382 231 K CA 1.894 57.940 56.287 -0.401 0.000 1.943 231 K CB -1.496 30.852 32.500 -0.252 0.000 0.766 231 K HN 0.126 nan 8.250 nan 0.000 1.214 232 T N 1.612 116.112 114.554 -0.089 0.000 2.762 232 T HA 0.455 4.829 4.350 0.040 0.000 0.303 232 T C -0.366 174.252 174.700 -0.136 0.000 0.977 232 T CA 0.400 62.469 62.100 -0.052 0.000 0.961 232 T CB 1.295 70.115 68.868 -0.080 0.000 0.944 232 T HN 0.453 nan 8.240 nan 0.000 0.481 233 T N 1.683 116.208 114.554 -0.048 0.000 2.718 233 T HA 0.641 5.014 4.350 0.040 0.000 0.306 233 T C 0.266 174.912 174.700 -0.090 0.000 1.485 233 T CA -0.298 61.748 62.100 -0.091 0.000 0.997 233 T CB 1.123 70.030 68.868 0.066 0.000 1.504 233 T HN 0.608 nan 8.240 nan 0.000 0.497 234 G N 0.827 109.243 108.800 -0.640 0.000 2.535 234 G HA2 0.674 4.658 3.960 0.040 0.000 0.282 234 G HA3 0.674 4.658 3.960 0.040 0.000 0.282 234 G C -0.639 173.707 174.900 -0.923 0.000 1.350 234 G CA -0.271 44.119 45.100 -1.183 0.000 1.039 234 G HN 0.664 nan 8.290 nan 0.000 0.509 238 S N -0.085 115.449 115.700 -0.277 0.000 2.482 238 S HA 0.886 5.380 4.470 0.040 0.000 0.303 238 S C -1.236 173.172 174.600 -0.319 0.000 1.091 238 S CA -0.196 57.954 58.200 -0.083 0.000 1.057 238 S CB 0.623 63.906 63.200 0.139 0.000 1.031 238 S HN 0.515 nan 8.310 nan 0.000 0.485 239 F N 1.873 121.944 119.950 0.201 0.000 2.556 239 F HA 0.706 5.294 4.527 0.102 0.000 0.314 239 F C -0.230 175.731 175.800 0.268 0.000 1.106 239 F CA -0.817 57.317 58.000 0.223 0.000 0.911 239 F CB 1.385 40.556 39.000 0.285 0.000 1.190 239 F HN 0.412 nan 8.300 nan 0.000 0.448 240 I N 2.487 123.337 120.570 0.468 0.000 2.827 240 I HA 0.697 4.890 4.170 0.040 0.000 0.298 240 I C -2.086 174.271 176.117 0.400 0.000 1.235 240 I CA -0.560 60.906 61.300 0.277 0.000 1.021 240 I CB 2.148 40.272 38.000 0.206 0.000 1.259 240 I HN 0.810 nan 8.210 nan 0.000 0.427 241 W N 5.435 126.767 121.300 0.053 0.000 3.146 241 W HA 0.635 5.310 4.660 0.025 0.000 0.319 241 W C -2.486 174.026 176.519 -0.012 0.000 1.258 241 W CA -1.083 56.260 57.345 -0.003 0.000 1.189 241 W CB 0.343 29.783 29.460 -0.033 0.000 1.412 241 W HN 0.284 nan 8.180 nan 0.000 0.567 242 L N 3.533 124.837 121.223 0.134 0.000 2.305 242 L HA 0.364 4.727 4.340 0.040 0.000 0.281 242 L C 0.708 177.681 176.870 0.173 0.000 1.085 242 L CA -0.686 54.183 54.840 0.047 0.000 0.813 242 L CB 0.331 42.396 42.059 0.010 0.000 1.157 242 L HN 0.439 nan 8.230 nan 0.000 0.436 243 I N 0.000 120.629 120.570 0.098 0.000 2.984 243 I HA 0.000 4.194 4.170 0.040 0.000 0.288 243 I CA 0.000 61.397 61.300 0.161 0.000 1.566 243 I CB 0.000 38.047 38.000 0.078 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494