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 2cb6_1_F DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASL TWLXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFS DATA SEQUENCE RNHNPFPNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSXXXXX XXXXXQDFDM FAPNGEIPNN DATA SEQUENCE NLL 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.390 176.300 0.149 0.000 2.045 37 D CA 0.000 54.037 54.000 0.062 0.000 0.868 37 D CB 0.000 40.831 40.800 0.051 0.000 0.688 38 N N 0.236 119.026 118.700 0.149 0.000 2.597 38 N HA 0.145 4.885 4.740 0.000 0.000 0.269 38 N C 0.497 176.057 175.510 0.084 0.000 1.204 38 N CA -0.304 52.866 53.050 0.200 0.000 0.947 38 N CB 0.605 39.151 38.487 0.098 0.000 1.258 38 N HN 0.389 nan 8.380 nan 0.000 0.508 39 T N -0.190 114.469 114.554 0.174 0.000 3.023 39 T HA -0.049 4.301 4.350 0.000 0.000 0.266 39 T C 1.155 175.927 174.700 0.120 0.000 1.093 39 T CA 0.706 62.867 62.100 0.102 0.000 1.129 39 T CB -0.175 68.754 68.868 0.102 0.000 0.899 39 T HN 0.649 nan 8.240 nan 0.000 0.491 40 W N 2.383 123.681 121.300 -0.004 0.000 2.363 40 W HA 0.021 4.681 4.660 0.000 0.000 0.296 40 W C 1.334 177.874 176.519 0.035 0.000 1.212 40 W CA 0.678 58.026 57.345 0.005 0.000 1.260 40 W CB -1.279 28.183 29.460 0.004 0.000 1.131 40 W HN 0.381 nan 8.180 nan 0.000 0.530 41 I N -0.175 119.980 120.570 -0.691 0.000 3.928 41 I HA 0.220 4.390 4.170 0.000 0.000 0.335 41 I C 2.148 178.079 176.117 -0.311 0.000 1.325 41 I CA 0.152 61.112 61.300 -0.567 0.000 1.107 41 I CB -0.514 36.956 38.000 -0.884 0.000 1.014 41 I HN 0.026 nan 8.210 nan 0.000 0.400 42 Q N 2.359 122.035 119.800 -0.207 0.000 2.439 42 Q HA -0.128 4.212 4.340 0.000 0.000 0.211 42 Q C 2.052 177.980 176.000 -0.121 0.000 0.978 42 Q CA 1.723 57.456 55.803 -0.117 0.000 0.897 42 Q CB 0.074 28.782 28.738 -0.050 0.000 0.956 42 Q HN 0.703 nan 8.270 nan 0.000 0.483 43 A N 0.772 123.476 122.820 -0.193 0.000 1.975 43 A HA 0.357 4.677 4.320 0.000 0.000 0.215 43 A C 1.194 178.692 177.584 -0.144 0.000 1.170 43 A CA 0.482 52.320 52.037 -0.332 0.000 0.656 43 A CB -0.726 18.052 19.000 -0.371 0.000 0.821 43 A HN 0.538 nan 8.150 nan 0.000 0.449 44 A N 0.786 123.520 122.820 -0.144 0.000 2.610 44 A HA 0.160 4.480 4.320 0.000 0.000 0.250 44 A C 1.406 178.908 177.584 -0.136 0.000 0.978 44 A CA 0.957 52.893 52.037 -0.169 0.000 0.827 44 A CB -0.099 18.749 19.000 -0.253 0.000 0.867 44 A HN 1.312 nan 8.150 nan 0.000 0.495 45 S N 2.286 117.901 115.700 -0.141 0.000 2.524 45 S HA 0.192 4.662 4.470 0.000 0.000 0.215 45 S C 0.396 174.885 174.600 -0.186 0.000 0.986 45 S CA -0.141 57.988 58.200 -0.117 0.000 0.911 45 S CB -0.153 62.997 63.200 -0.083 0.000 0.805 45 S HN 0.578 nan 8.310 nan 0.000 0.501 46 L N 3.879 124.915 121.223 -0.312 0.000 2.334 46 L HA 0.213 4.553 4.340 0.000 0.000 0.286 46 L C 1.982 178.511 176.870 -0.569 0.000 1.108 46 L CA -0.115 54.406 54.840 -0.533 0.000 0.875 46 L CB 0.609 42.160 42.059 -0.847 0.000 1.246 46 L HN 0.474 nan 8.230 nan 0.000 0.439 47 T N -0.251 114.100 114.554 -0.338 0.000 2.649 47 T HA -0.263 4.087 4.350 0.000 0.000 0.268 47 T C 1.598 176.220 174.700 -0.130 0.000 1.036 47 T CA 1.707 63.705 62.100 -0.170 0.000 1.157 47 T CB -0.405 68.448 68.868 -0.026 0.000 0.861 47 T HN 0.780 nan 8.240 nan 0.000 0.445 48 W N 1.427 122.704 121.300 -0.039 0.000 2.465 48 W HA 0.279 4.939 4.660 0.000 0.000 0.268 48 W C 0.942 177.431 176.519 -0.051 0.000 1.242 48 W CA -0.870 56.452 57.345 -0.039 0.000 1.248 48 W CB -1.296 28.143 29.460 -0.034 0.000 1.118 48 W HN 0.204 nan 8.180 nan 0.000 0.587 56 L N 0.471 121.844 121.223 0.250 0.000 2.017 56 L HA -0.120 4.220 4.340 0.000 0.000 0.208 56 L C 2.396 179.482 176.870 0.360 0.000 1.073 56 L CA 2.872 57.878 54.840 0.277 0.000 0.745 56 L CB -1.248 40.987 42.059 0.295 0.000 0.894 56 L HN 0.613 nan 8.230 nan 0.000 0.432 57 Y N 0.305 120.835 120.300 0.383 0.000 2.151 57 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 57 Y C 2.448 178.345 175.900 -0.004 0.000 1.166 57 Y CA 2.338 60.484 58.100 0.075 0.000 1.163 57 Y CB -0.220 38.115 38.460 -0.209 0.000 0.974 57 Y HN 0.415 nan 8.280 nan 0.000 0.511 58 Q N -0.791 118.984 119.800 -0.042 0.000 2.425 58 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 58 Q C 1.765 177.727 176.000 -0.063 0.000 0.933 58 Q CA 0.428 56.164 55.803 -0.111 0.000 0.939 58 Q CB 0.212 28.989 28.738 0.066 0.000 1.044 58 Q HN 0.523 nan 8.270 nan 0.000 0.513 59 L N -0.521 120.702 121.223 -0.001 0.000 2.249 59 L HA 0.040 4.380 4.340 0.000 0.000 0.207 59 L C 1.656 178.553 176.870 0.045 0.000 1.090 59 L CA 1.237 56.100 54.840 0.038 0.000 0.802 59 L CB 0.107 42.213 42.059 0.078 0.000 0.947 59 L HN 0.082 nan 8.230 nan 0.000 0.453 60 I N -0.834 119.752 120.570 0.026 0.000 2.206 60 I HA -0.177 3.993 4.170 0.000 0.000 0.239 60 I C 2.530 178.617 176.117 -0.050 0.000 1.078 60 I CA 1.247 62.590 61.300 0.071 0.000 1.367 60 I CB -0.384 37.701 38.000 0.142 0.000 1.078 60 I HN 0.384 nan 8.210 nan 0.000 0.413 61 S N 0.140 115.671 115.700 -0.282 0.000 2.406 61 S HA -0.156 4.314 4.470 0.000 0.000 0.228 61 S C 2.067 176.568 174.600 -0.167 0.000 1.020 61 S CA 1.392 59.400 58.200 -0.321 0.000 0.965 61 S CB -1.084 61.722 63.200 -0.657 0.000 0.798 61 S HN 0.563 nan 8.310 nan 0.000 0.488 62 T N 0.187 114.670 114.554 -0.118 0.000 2.867 62 T HA 0.045 4.395 4.350 0.000 0.000 0.268 62 T C 1.884 176.585 174.700 0.002 0.000 1.057 62 T CA 0.806 62.877 62.100 -0.049 0.000 1.136 62 T CB -0.431 68.419 68.868 -0.030 0.000 0.874 62 T HN 0.405 nan 8.240 nan 0.000 0.466 63 R N 0.803 121.327 120.500 0.040 0.000 2.081 63 R HA 0.157 4.497 4.340 0.000 0.000 0.235 63 R C 0.633 177.005 176.300 0.120 0.000 1.131 63 R CA 0.680 56.840 56.100 0.101 0.000 0.960 63 R CB -0.766 29.653 30.300 0.198 0.000 0.856 63 R HN 0.457 nan 8.270 nan 0.000 0.436 64 I N 3.126 123.754 120.570 0.098 0.000 2.845 64 I HA -0.050 4.120 4.170 0.000 0.000 0.290 64 I C -1.942 174.229 176.117 0.088 0.000 1.202 64 I CA -1.229 60.135 61.300 0.107 0.000 1.406 64 I CB -0.054 38.006 38.000 0.099 0.000 1.383 64 I HN -0.106 nan 8.210 nan 0.000 0.549 65 P HA 0.091 nan 4.420 nan 0.000 0.270 65 P C 0.466 177.833 177.300 0.111 0.000 1.223 65 P CA -0.136 63.026 63.100 0.103 0.000 0.785 65 P CB 0.692 32.465 31.700 0.122 0.000 0.923 66 S N 0.176 115.939 115.700 0.104 0.000 2.402 66 S HA -0.126 4.344 4.470 0.000 0.000 0.229 66 S C 1.547 176.239 174.600 0.154 0.000 1.021 66 S CA 0.700 58.959 58.200 0.099 0.000 0.974 66 S CB -0.843 62.407 63.200 0.082 0.000 0.800 66 S HN 0.452 nan 8.310 nan 0.000 0.484 67 F N 2.830 122.783 119.950 0.005 0.000 2.069 67 F HA -0.125 4.402 4.527 0.000 0.000 0.298 67 F C 2.425 178.258 175.800 0.055 0.000 1.113 67 F CA 1.061 59.047 58.000 -0.025 0.000 1.214 67 F CB -0.935 37.996 39.000 -0.116 0.000 0.978 67 F HN 0.186 nan 8.300 nan 0.000 0.474 68 A N -1.423 121.464 122.820 0.112 0.000 1.873 68 A HA -0.040 4.280 4.320 0.000 0.000 0.215 68 A C 1.444 179.206 177.584 0.297 0.000 1.186 68 A CA 1.365 53.480 52.037 0.130 0.000 0.616 68 A CB -0.963 18.123 19.000 0.143 0.000 0.823 68 A HN 0.303 nan 8.150 nan 0.000 0.442 69 S N -0.135 115.671 115.700 0.177 0.000 2.622 69 S HA 0.475 4.945 4.470 0.000 0.000 0.283 69 S C -1.757 172.821 174.600 -0.037 0.000 1.197 69 S CA -1.629 56.535 58.200 -0.059 0.000 1.146 69 S CB 1.238 64.282 63.200 -0.259 0.000 1.007 69 S HN 0.193 nan 8.310 nan 0.000 0.478 70 P HA -0.030 nan 4.420 nan 0.000 0.196 70 P C 1.079 178.372 177.300 -0.012 0.000 1.105 70 P CA 1.101 64.202 63.100 0.002 0.000 0.866 70 P CB -0.078 31.622 31.700 -0.000 0.000 0.706 71 N N 0.358 119.055 118.700 -0.005 0.000 2.073 71 N HA -0.125 4.615 4.740 0.000 0.000 0.199 71 N C 1.491 177.022 175.510 0.034 0.000 1.023 71 N CA 2.193 55.268 53.050 0.042 0.000 0.880 71 N CB -1.065 37.462 38.487 0.066 0.000 1.052 71 N HN 0.560 nan 8.380 nan 0.000 0.449 72 G N -1.126 107.643 108.800 -0.051 0.000 2.350 72 G HA2 0.163 4.123 3.960 0.000 0.000 0.282 72 G HA3 0.163 4.123 3.960 0.000 0.000 0.282 72 G C -1.971 172.746 174.900 -0.305 0.000 1.314 72 G CA -0.573 44.413 45.100 -0.190 0.000 0.915 72 G HN 0.242 nan 8.290 nan 0.000 0.499 73 L N 1.499 122.495 121.223 -0.378 0.000 2.270 73 L HA 0.701 5.041 4.340 0.000 0.000 0.286 73 L C -0.157 176.495 176.870 -0.364 0.000 1.059 73 L CA -0.559 54.064 54.840 -0.362 0.000 0.839 73 L CB -0.389 41.482 42.059 -0.314 0.000 1.221 73 L HN 0.564 nan 8.230 nan 0.000 0.431 74 H N 4.777 123.747 119.070 -0.168 0.000 2.467 74 H HA 0.614 5.170 4.556 0.000 0.000 0.331 74 H C -0.230 175.036 175.328 -0.103 0.000 1.120 74 H CA -0.552 55.424 56.048 -0.119 0.000 1.270 74 H CB 1.292 30.989 29.762 -0.109 0.000 1.466 74 H HN 0.485 nan 8.280 nan 0.000 0.504 75 M N 1.427 121.037 119.600 0.017 0.000 2.537 75 M HA 0.426 4.906 4.480 0.000 0.000 0.324 75 M C 0.080 176.396 176.300 0.027 0.000 1.187 75 M CA -0.782 54.518 55.300 0.000 0.000 0.993 75 M CB 1.667 34.260 32.600 -0.010 0.000 1.666 75 M HN 0.494 nan 8.290 nan 0.000 0.461 76 R N 1.492 122.004 120.500 0.021 0.000 2.504 76 R HA 0.036 4.376 4.340 0.000 0.000 0.291 76 R C -0.004 176.345 176.300 0.082 0.000 0.974 76 R CA 0.580 56.719 56.100 0.065 0.000 1.077 76 R CB 0.336 30.684 30.300 0.081 0.000 0.926 76 R HN 0.591 nan 8.270 nan 0.000 0.407 77 E N 1.835 122.095 120.200 0.099 0.000 2.284 77 E HA 0.054 4.404 4.350 0.000 0.000 0.255 77 E C -0.023 176.625 176.600 0.080 0.000 1.052 77 E CA -0.748 55.698 56.400 0.076 0.000 0.904 77 E CB 0.862 30.599 29.700 0.062 0.000 1.217 77 E HN 0.444 nan 8.360 nan 0.000 0.438 78 Q N -0.840 118.975 119.800 0.025 0.000 2.426 78 Q HA -0.263 4.077 4.340 0.000 0.000 0.254 78 Q C 1.071 176.923 176.000 -0.248 0.000 1.017 78 Q CA 0.960 56.733 55.803 -0.050 0.000 1.083 78 Q CB -2.241 26.512 28.738 0.025 0.000 1.552 78 Q HN 0.780 nan 8.270 nan 0.000 0.532 79 T N -2.417 112.045 114.554 -0.154 0.000 2.962 79 T HA 0.134 4.484 4.350 0.000 0.000 0.270 79 T C 0.966 175.615 174.700 -0.086 0.000 1.088 79 T CA 0.769 62.780 62.100 -0.149 0.000 1.127 79 T CB 0.223 69.097 68.868 0.011 0.000 0.883 79 T HN 0.384 nan 8.240 nan 0.000 0.493 80 I N 1.332 121.869 120.570 -0.054 0.000 2.569 80 I HA 0.260 4.430 4.170 0.000 0.000 0.296 80 I C -0.482 175.621 176.117 -0.023 0.000 1.028 80 I CA -1.118 60.172 61.300 -0.017 0.000 1.082 80 I CB 2.041 40.048 38.000 0.012 0.000 1.264 80 I HN 0.057 nan 8.210 nan 0.000 0.429 81 D N 3.949 124.341 120.400 -0.014 0.000 2.455 81 D HA -0.103 4.537 4.640 0.000 0.000 0.265 81 D C 1.035 177.332 176.300 -0.004 0.000 1.284 81 D CA 0.539 54.533 54.000 -0.010 0.000 0.944 81 D CB 0.853 41.649 40.800 -0.007 0.000 1.121 81 D HN 0.570 nan 8.370 nan 0.000 0.525 82 S N 3.688 119.386 115.700 -0.003 0.000 2.727 82 S HA -0.042 4.428 4.470 0.000 0.000 0.226 82 S C 0.886 175.488 174.600 0.002 0.000 0.963 82 S CA 0.377 58.578 58.200 0.001 0.000 0.950 82 S CB -0.006 63.196 63.200 0.004 0.000 0.779 82 S HN 0.444 nan 8.310 nan 0.000 0.532 83 N N 0.194 118.895 118.700 0.001 0.000 2.984 83 N HA 0.131 4.871 4.740 0.000 0.000 0.235 83 N C 1.595 177.105 175.510 -0.001 0.000 1.025 83 N CA 1.217 54.267 53.050 0.001 0.000 1.173 83 N CB -1.047 37.441 38.487 0.001 0.000 1.615 83 N HN 0.184 nan 8.380 nan 0.000 0.560 84 T N -0.242 114.311 114.554 -0.002 0.000 2.569 84 T HA 0.076 4.426 4.350 0.000 0.000 0.263 84 T C 1.161 175.859 174.700 -0.003 0.000 1.074 84 T CA 2.283 64.380 62.100 -0.004 0.000 1.176 84 T CB -0.676 68.187 68.868 -0.008 0.000 0.863 84 T HN 0.602 nan 8.240 nan 0.000 0.410 85 G N 0.713 109.513 108.800 -0.001 0.000 2.155 85 G HA2 -0.118 3.842 3.960 0.000 0.000 0.130 85 G HA3 -0.118 3.842 3.960 0.000 0.000 0.130 85 G C -0.206 174.698 174.900 0.006 0.000 1.027 85 G CA -0.011 45.092 45.100 0.004 0.000 0.705 85 G HN 0.643 nan 8.290 nan 0.000 0.496 86 Q N 0.047 119.846 119.800 -0.001 0.000 2.226 86 Q HA 0.684 5.024 4.340 0.000 0.000 0.256 86 Q C 0.536 176.543 176.000 0.012 0.000 0.962 86 Q CA -1.081 54.720 55.803 -0.004 0.000 0.887 86 Q CB 0.937 29.661 28.738 -0.023 0.000 1.282 86 Q HN 0.325 nan 8.270 nan 0.000 0.449 87 I N 3.490 124.079 120.570 0.031 0.000 2.769 87 I HA -0.133 4.037 4.170 0.000 0.000 0.285 87 I C 0.295 176.444 176.117 0.053 0.000 1.173 87 I CA 0.295 61.644 61.300 0.082 0.000 1.389 87 I CB 0.084 38.178 38.000 0.157 0.000 1.404 87 I HN 0.590 nan 8.210 nan 0.000 0.544 88 Q N 7.122 126.943 119.800 0.035 0.000 2.255 88 Q HA 0.194 4.534 4.340 0.000 0.000 0.280 88 Q C -0.535 175.525 176.000 0.101 0.000 1.068 88 Q CA 0.783 56.592 55.803 0.011 0.000 0.911 88 Q CB 0.404 29.064 28.738 -0.129 0.000 1.157 88 Q HN 0.552 nan 8.270 nan 0.000 0.380 89 I N 4.961 125.537 120.570 0.010 0.000 2.620 89 I HA 0.256 4.426 4.170 0.000 0.000 0.280 89 I C -0.820 175.261 176.117 -0.060 0.000 1.143 89 I CA -0.624 60.562 61.300 -0.190 0.000 1.163 89 I CB 0.105 37.860 38.000 -0.409 0.000 1.461 89 I HN 0.666 nan 8.210 nan 0.000 0.530 90 D N 1.187 121.719 120.400 0.220 0.000 2.727 90 D HA 0.284 4.924 4.640 0.000 0.000 0.264 90 D C 0.458 176.940 176.300 0.303 0.000 1.101 90 D CA -0.678 53.445 54.000 0.204 0.000 1.122 90 D CB 0.493 41.394 40.800 0.167 0.000 1.390 90 D HN -0.145 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.195 118.700 0.088 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.668 175.510 0.043 0.000 1.017 91 N CA 0.854 53.874 53.050 -0.051 0.000 0.861 91 N CB -0.186 37.944 38.487 -0.596 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.104 120.200 -0.014 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.724 177.169 176.600 -0.259 0.000 0.992 92 E CA 1.287 57.592 56.400 -0.159 0.000 0.804 92 E CB -0.283 29.237 29.700 -0.301 0.000 0.741 92 E HN 0.609 nan 8.360 nan 0.000 0.458 93 H N -1.252 117.925 119.070 0.179 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.073 175.494 175.328 0.155 0.000 1.037 93 H CA -0.324 55.839 56.048 0.193 0.000 1.168 93 H CB 0.248 30.147 29.762 0.229 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.105 120.500 0.178 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.010 175.207 176.300 -0.138 0.000 1.075 94 R CA -0.091 55.904 56.100 -0.175 0.000 1.005 94 R CB 0.331 30.662 30.300 0.051 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.183 126.234 121.223 -0.286 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.936 175.837 176.870 -0.161 0.000 1.014 95 L CA -1.104 53.663 54.840 -0.121 0.000 0.820 95 L CB 2.030 44.081 42.059 -0.012 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.305 122.462 121.223 -0.109 0.000 2.393 96 L HA 0.698 5.039 4.340 0.000 0.000 0.260 96 L C -0.787 176.000 176.870 -0.138 0.000 1.002 96 L CA -0.672 54.069 54.840 -0.164 0.000 0.818 96 L CB 2.458 44.364 42.059 -0.254 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.847 121.252 120.500 -0.158 0.000 2.515 97 R HA 0.386 4.726 4.340 0.000 0.000 0.291 97 R C -2.131 174.165 176.300 -0.006 0.000 1.046 97 R CA -0.439 55.590 56.100 -0.119 0.000 0.914 97 R CB 1.217 31.297 30.300 -0.366 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.024 125.417 121.300 0.156 0.000 2.335 98 W HA 0.318 4.978 4.660 0.000 0.000 0.306 98 W C 0.069 176.733 176.519 0.241 0.000 1.216 98 W CA 0.096 57.578 57.345 0.228 0.000 1.237 98 W CB 1.002 30.594 29.460 0.219 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.607 122.345 120.400 0.564 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.449 177.072 176.300 0.539 0.000 1.186 99 D CA -0.633 53.654 54.000 0.478 0.000 0.845 99 D CB 1.860 42.924 40.800 0.439 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.244 121.987 120.500 0.405 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.343 176.870 176.300 0.378 0.000 0.905 100 R CA -0.087 56.246 56.100 0.387 0.000 1.064 100 R CB 0.737 31.183 30.300 0.243 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.043 122.714 120.500 0.285 0.000 2.357 101 R HA 0.224 4.564 4.340 0.000 0.000 0.296 101 R C -2.308 173.877 176.300 -0.192 0.000 1.052 101 R CA -1.867 54.281 56.100 0.080 0.000 0.988 101 R CB 0.638 30.946 30.300 0.013 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.681 177.300 -0.813 0.000 1.246 102 P CA -1.611 60.990 63.100 -0.833 0.000 0.795 102 P CB 0.519 32.017 31.700 -0.337 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.754 177.300 -1.032 0.000 1.148 103 P CA 1.449 63.696 63.100 -1.420 0.000 0.822 103 P CB -0.250 30.210 31.700 -2.067 0.000 0.784 104 N N -0.265 118.162 118.700 -0.455 0.000 2.258 104 N HA -0.163 4.577 4.740 0.000 0.000 0.187 104 N C 1.531 177.017 175.510 -0.040 0.000 1.012 104 N CA 1.368 54.477 53.050 0.098 0.000 0.870 104 N CB -0.705 37.847 38.487 0.108 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.928 120.400 -0.244 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 178.002 176.300 -0.347 0.000 0.997 105 D CA 0.231 54.102 54.000 -0.214 0.000 0.920 105 D CB -0.008 40.677 40.800 -0.193 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.042 121.291 120.570 -0.535 0.000 2.127 106 I HA -0.228 3.942 4.170 0.000 0.000 0.241 106 I C 2.301 178.071 176.117 -0.578 0.000 1.075 106 I CA 0.952 61.815 61.300 -0.728 0.000 1.334 106 I CB -1.465 35.870 38.000 -1.108 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.208 119.627 119.950 -0.885 0.000 2.451 107 F HA -0.125 4.402 4.527 0.000 0.000 0.299 107 F C 2.193 177.538 175.800 -0.760 0.000 1.101 107 F CA 0.546 57.927 58.000 -1.031 0.000 1.436 107 F CB -0.942 36.909 39.000 -1.916 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.245 121.261 121.223 -0.345 0.000 2.185 108 L HA 0.076 4.416 4.340 0.000 0.000 0.198 108 L C 1.816 178.645 176.870 -0.068 0.000 1.079 108 L CA 1.731 56.561 54.840 -0.017 0.000 0.780 108 L CB -0.875 41.258 42.059 0.124 0.000 0.955 108 L HN -0.104 nan 8.230 nan 0.000 0.462 109 N N 0.057 118.673 118.700 -0.139 0.000 2.392 109 N HA 0.184 4.924 4.740 0.000 0.000 0.177 109 N C 1.024 176.419 175.510 -0.191 0.000 1.066 109 N CA 0.867 53.839 53.050 -0.131 0.000 0.895 109 N CB 0.393 38.814 38.487 -0.110 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.264 109.871 108.800 -0.322 0.000 2.642 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 110 G C -1.050 173.527 174.900 -0.539 0.000 1.338 110 G CA -0.604 44.238 45.100 -0.430 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.497 119.950 -0.158 0.000 2.334 111 F HA 0.630 5.157 4.527 0.000 0.000 0.367 111 F C 0.944 176.672 175.800 -0.119 0.000 1.115 111 F CA -0.615 57.291 58.000 -0.157 0.000 1.116 111 F CB 1.027 39.928 39.000 -0.165 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.673 126.276 120.570 0.056 0.000 2.336 112 I HA 0.339 4.509 4.170 0.000 0.000 0.292 112 I C -2.093 174.034 176.117 0.017 0.000 0.991 112 I CA -2.185 59.114 61.300 -0.000 0.000 1.227 112 I CB 1.225 39.211 38.000 -0.024 0.000 1.366 112 I HN 0.315 nan 8.210 nan 0.000 0.466 113 P HA 0.083 nan 4.420 nan 0.000 0.270 113 P C 0.301 177.606 177.300 0.010 0.000 1.221 113 P CA -0.137 62.946 63.100 -0.027 0.000 0.788 113 P CB 0.567 32.202 31.700 -0.109 0.000 0.904 114 R N 0.179 120.695 120.500 0.027 0.000 2.148 114 R HA 0.009 4.350 4.340 0.000 0.000 0.227 114 R C 0.075 176.406 176.300 0.052 0.000 1.103 114 R CA 0.712 56.842 56.100 0.050 0.000 0.983 114 R CB -0.245 30.096 30.300 0.069 0.000 0.874 114 R HN 0.274 nan 8.270 nan 0.000 0.451 115 V N 1.349 121.289 119.914 0.042 0.000 2.320 115 V HA 0.071 4.191 4.120 0.000 0.000 0.265 115 V C 0.531 176.721 176.094 0.159 0.000 1.048 115 V CA 0.213 62.563 62.300 0.084 0.000 0.865 115 V CB 1.358 33.221 31.823 0.067 0.000 1.043 115 V HN 0.204 nan 8.190 nan 0.000 0.474 116 T N 2.603 117.270 114.554 0.187 0.000 3.015 116 T HA 0.057 4.407 4.350 0.000 0.000 0.250 116 T C 0.860 175.830 174.700 0.450 0.000 1.057 116 T CA -0.063 62.198 62.100 0.268 0.000 1.066 116 T CB -0.040 68.915 68.868 0.145 0.000 0.959 116 T HN 0.738 nan 8.240 nan 0.000 0.488 117 N N 2.170 121.002 118.700 0.221 0.000 2.514 117 N HA 0.083 4.823 4.740 0.000 0.000 0.277 117 N C 0.641 175.798 175.510 -0.587 0.000 1.126 117 N CA -0.244 52.784 53.050 -0.037 0.000 0.978 117 N CB 1.377 39.815 38.487 -0.082 0.000 1.106 117 N HN 0.126 nan 8.380 nan 0.000 0.461 118 Q N 1.295 120.448 119.800 -1.077 0.000 2.181 118 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 118 Q C -0.310 175.118 176.000 -0.954 0.000 0.980 118 Q CA 1.259 55.991 55.803 -1.785 0.000 0.862 118 Q CB 0.053 28.173 28.738 -1.029 0.000 0.905 118 Q HN 0.529 nan 8.270 nan 0.000 0.429 119 N N 1.430 119.810 118.700 -0.534 0.000 3.250 119 N HA 0.116 4.856 4.740 0.000 0.000 0.307 119 N C -0.843 174.530 175.510 -0.228 0.000 1.355 119 N CA -0.070 52.795 53.050 -0.309 0.000 1.192 119 N CB 0.272 38.638 38.487 -0.203 0.000 1.478 119 N HN 0.204 nan 8.380 nan 0.000 0.543 120 L N -1.832 119.238 121.223 -0.255 0.000 2.448 120 L HA 0.610 4.950 4.340 0.000 0.000 0.258 120 L C 0.436 177.262 176.870 -0.075 0.000 1.104 120 L CA -0.761 54.004 54.840 -0.125 0.000 0.800 120 L CB -0.484 41.528 42.059 -0.079 0.000 1.241 120 L HN -0.155 nan 8.230 nan 0.000 0.472 121 S N 1.351 117.033 115.700 -0.029 0.000 3.170 121 S HA 0.313 4.783 4.470 0.000 0.000 0.257 121 S C -1.793 172.810 174.600 0.006 0.000 1.284 121 S CA -0.747 57.445 58.200 -0.013 0.000 0.973 121 S CB 0.225 63.423 63.200 -0.003 0.000 1.330 121 S HN 0.637 nan 8.310 nan 0.000 0.493 122 P HA -0.173 nan 4.420 nan 0.000 0.218 122 P C 1.378 178.702 177.300 0.040 0.000 1.154 122 P CA 0.944 64.060 63.100 0.028 0.000 0.872 122 P CB -0.008 31.707 31.700 0.025 0.000 0.790 123 V N 0.945 120.873 119.914 0.022 0.000 2.594 123 V HA -0.181 3.939 4.120 0.000 0.000 0.253 123 V C 2.276 178.383 176.094 0.020 0.000 1.069 123 V CA 2.167 64.474 62.300 0.012 0.000 1.082 123 V CB -1.132 30.682 31.823 -0.014 0.000 0.680 123 V HN 0.342 nan 8.190 nan 0.000 0.469 124 E N -1.401 118.824 120.200 0.042 0.000 2.511 124 E HA 0.016 4.366 4.350 0.000 0.000 0.209 124 E C 0.342 177.016 176.600 0.123 0.000 0.986 124 E CA 0.205 56.652 56.400 0.078 0.000 0.974 124 E CB 0.135 29.865 29.700 0.051 0.000 1.030 124 E HN 0.495 nan 8.360 nan 0.000 0.490 125 D N 1.698 122.151 120.400 0.087 0.000 2.349 125 D HA -0.017 4.623 4.640 0.000 0.000 0.214 125 D C 1.177 177.484 176.300 0.012 0.000 1.063 125 D CA 0.968 55.004 54.000 0.060 0.000 0.847 125 D CB 0.806 41.623 40.800 0.029 0.000 0.933 125 D HN 0.289 nan 8.370 nan 0.000 0.513 126 T N -3.209 111.409 114.554 0.108 0.000 3.200 126 T HA 0.033 4.383 4.350 0.000 0.000 0.284 126 T C 0.308 175.275 174.700 0.445 0.000 1.009 126 T CA -0.456 61.733 62.100 0.148 0.000 0.907 126 T CB -0.558 68.376 68.868 0.109 0.000 1.120 126 T HN 0.136 nan 8.240 nan 0.000 0.534 127 H N 1.751 120.995 119.070 0.291 0.000 3.067 127 H HA 0.251 4.807 4.556 0.000 0.000 0.265 127 H C 0.987 176.491 175.328 0.292 0.000 1.234 127 H CA -0.736 55.454 56.048 0.237 0.000 1.452 127 H CB 0.699 30.552 29.762 0.153 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.146 126.408 121.223 0.065 0.000 1.961 128 L HA -0.211 4.129 4.340 0.000 0.000 0.210 128 L C 2.005 178.718 176.870 -0.261 0.000 1.072 128 L CA 1.570 56.253 54.840 -0.261 0.000 0.749 128 L CB -0.709 41.180 42.059 -0.282 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.057 120.937 121.223 -0.381 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.515 179.180 176.870 -0.342 0.000 1.076 129 L CA 1.992 56.591 54.840 -0.402 0.000 0.758 129 L CB -0.849 41.001 42.059 -0.348 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.998 117.414 118.700 -0.480 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.009 177.528 175.510 0.015 0.000 1.016 130 N CA 1.175 54.176 53.050 -0.082 0.000 0.866 130 N CB 0.070 38.722 38.487 0.276 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.645 121.892 120.300 -0.088 0.000 2.184 131 Y HA -0.022 4.528 4.550 0.000 0.000 0.290 131 Y C 2.160 178.002 175.900 -0.096 0.000 1.129 131 Y CA 1.206 59.277 58.100 -0.048 0.000 1.144 131 Y CB -0.535 37.943 38.460 0.031 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.018 121.041 121.223 -0.273 0.000 2.201 132 L HA -0.146 4.194 4.340 0.000 0.000 0.212 132 L C 2.532 179.346 176.870 -0.092 0.000 1.105 132 L CA 1.670 56.321 54.840 -0.314 0.000 0.775 132 L CB -0.390 41.482 42.059 -0.311 0.000 0.913 132 L HN 0.151 nan 8.230 nan 0.000 0.440 133 R N -0.232 120.235 120.500 -0.054 0.000 2.156 133 R HA -0.062 4.278 4.340 0.000 0.000 0.207 133 R C 2.101 178.535 176.300 0.223 0.000 1.040 133 R CA 1.535 57.684 56.100 0.081 0.000 1.013 133 R CB 0.079 30.394 30.300 0.025 0.000 0.931 133 R HN 0.337 nan 8.270 nan 0.000 0.465 134 T N -3.756 110.816 114.554 0.030 0.000 2.975 134 T HA 0.166 4.516 4.350 0.000 0.000 0.257 134 T C 0.348 174.749 174.700 -0.499 0.000 1.003 134 T CA 0.319 62.388 62.100 -0.052 0.000 0.932 134 T CB 0.097 68.964 68.868 -0.003 0.000 1.087 134 T HN 0.311 nan 8.240 nan 0.000 0.512 135 N N 1.478 119.747 118.700 -0.717 0.000 2.776 135 N HA -0.174 4.566 4.740 0.000 0.000 0.250 135 N C -0.102 175.237 175.510 -0.285 0.000 1.112 135 N CA 0.768 53.308 53.050 -0.850 0.000 0.733 135 N CB -1.767 35.778 38.487 -1.570 0.000 1.097 135 N HN 0.874 nan 8.380 nan 0.000 0.558 136 S N -1.025 114.622 115.700 -0.088 0.000 2.579 136 S HA 0.468 4.938 4.470 0.000 0.000 0.275 136 S C -2.257 172.430 174.600 0.144 0.000 1.345 136 S CA -1.016 57.209 58.200 0.041 0.000 1.031 136 S CB 0.983 64.233 63.200 0.085 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.174 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.203 177.300 0.126 0.000 1.183 137 P CA 0.148 63.319 63.100 0.117 0.000 0.763 137 P CB 0.632 32.377 31.700 0.077 0.000 0.807 138 S N 2.045 117.795 115.700 0.082 0.000 2.843 138 S HA 0.453 4.923 4.470 0.000 0.000 0.301 138 S C 0.607 175.093 174.600 -0.189 0.000 1.206 138 S CA -0.695 57.486 58.200 -0.031 0.000 0.875 138 S CB 0.350 63.573 63.200 0.039 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.881 120.570 -0.476 0.000 3.883 139 I HA 0.495 4.665 4.170 0.000 0.000 0.326 139 I C -0.855 174.905 176.117 -0.595 0.000 1.283 139 I CA -0.410 60.595 61.300 -0.492 0.000 1.161 139 I CB -0.320 37.356 38.000 -0.540 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.444 121.187 119.950 -0.346 0.000 2.379 140 F HA 0.596 5.123 4.527 0.000 0.000 0.332 140 F C 0.217 175.824 175.800 -0.322 0.000 1.096 140 F CA -0.890 56.849 58.000 -0.436 0.000 1.105 140 F CB 1.297 39.768 39.000 -0.881 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.888 121.855 119.914 0.089 0.000 2.577 141 V HA 0.371 4.491 4.120 0.000 0.000 0.303 141 V C -0.458 175.741 176.094 0.174 0.000 1.042 141 V CA -0.741 61.620 62.300 0.100 0.000 0.872 141 V CB 1.858 33.718 31.823 0.061 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.067 118.857 115.700 0.150 0.000 2.585 142 S HA 0.832 5.302 4.470 0.000 0.000 0.277 142 S C 0.126 174.733 174.600 0.012 0.000 1.241 142 S CA -0.464 57.806 58.200 0.116 0.000 1.041 142 S CB 1.675 64.935 63.200 0.101 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.093 113.484 114.554 0.038 0.000 2.843 143 T HA 0.686 5.036 4.350 0.000 0.000 0.302 143 T C -0.761 173.928 174.700 -0.018 0.000 1.232 143 T CA -0.744 61.362 62.100 0.010 0.000 1.009 143 T CB 1.788 70.729 68.868 0.122 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.433 114.980 114.554 -0.011 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.221 174.493 174.700 0.024 0.000 1.003 144 T CA -0.755 61.339 62.100 -0.011 0.000 0.977 144 T CB 0.995 69.884 68.868 0.035 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.849 122.364 120.500 0.026 0.000 2.698 145 R HA 0.413 4.753 4.340 0.000 0.000 0.266 145 R C 0.334 176.652 176.300 0.029 0.000 1.026 145 R CA -0.181 55.940 56.100 0.034 0.000 1.102 145 R CB 0.317 30.640 30.300 0.038 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.468 126.298 122.820 0.016 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.120 177.385 177.584 -0.132 0.000 1.109 146 A CA -0.424 51.574 52.037 -0.065 0.000 0.800 146 A CB 0.542 19.525 19.000 -0.028 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.645 120.969 120.500 -0.294 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.282 176.300 -0.553 0.000 0.981 147 R CA -0.178 55.770 56.100 -0.254 0.000 0.905 147 R CB 1.264 31.515 30.300 -0.081 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.693 121.020 120.300 0.046 0.000 2.553 148 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 148 Y C 0.283 176.205 175.900 0.037 0.000 1.019 148 Y CA -1.286 56.840 58.100 0.044 0.000 1.032 148 Y CB 1.393 39.879 38.460 0.043 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.018 118.833 118.700 0.192 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.094 175.483 175.510 0.111 0.000 1.275 149 N CA -0.555 52.566 53.050 0.117 0.000 0.964 149 N CB 0.163 38.702 38.487 0.088 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.961 117.783 118.700 0.073 0.000 2.551 150 N HA 0.041 4.781 4.740 0.000 0.000 0.199 150 N C 0.449 175.989 175.510 0.049 0.000 1.277 150 N CA 0.360 53.443 53.050 0.055 0.000 0.870 150 N CB -0.144 38.367 38.487 0.039 0.000 1.028 150 N HN 0.517 nan 8.380 nan 0.000 0.452 151 L N -1.614 119.647 121.223 0.063 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.959 177.861 176.870 0.053 0.000 1.133 151 L CA 0.205 55.077 54.840 0.052 0.000 0.935 151 L CB 0.321 42.413 42.059 0.054 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.159 110.004 108.800 0.074 0.000 2.141 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C 0.021 175.013 174.900 0.153 0.000 0.984 152 G CA -0.273 44.850 45.100 0.038 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.209 121.223 0.216 0.000 2.292 153 L HA 0.519 4.859 4.340 0.000 0.000 0.284 153 L C 0.827 177.892 176.870 0.325 0.000 1.065 153 L CA -0.784 54.202 54.840 0.243 0.000 0.806 153 L CB 1.415 43.557 42.059 0.138 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.523 124.899 120.200 0.294 0.000 2.376 154 E HA 0.300 4.650 4.350 0.000 0.000 0.266 154 E C -0.687 175.885 176.600 -0.047 0.000 1.009 154 E CA -0.303 56.064 56.400 -0.055 0.000 0.902 154 E CB 0.755 30.400 29.700 -0.091 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.265 120.761 120.570 -0.123 0.000 3.067 155 I HA 0.463 4.633 4.170 0.000 0.000 0.312 155 I C -0.252 175.839 176.117 -0.043 0.000 1.073 155 I CA -1.213 60.064 61.300 -0.039 0.000 1.016 155 I CB 1.803 39.797 38.000 -0.009 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.122 118.679 114.554 0.005 0.000 2.905 156 T HA 0.175 4.525 4.350 0.000 0.000 0.299 156 T C -2.188 172.538 174.700 0.043 0.000 1.024 156 T CA -0.131 61.989 62.100 0.033 0.000 1.151 156 T CB -0.241 68.643 68.868 0.026 0.000 0.987 156 T HN 0.521 nan 8.240 nan 0.000 0.535 157 P HA 0.240 nan 4.420 nan 0.000 0.286 157 P C -0.743 176.700 177.300 0.239 0.000 1.292 157 P CA -1.224 61.975 63.100 0.164 0.000 0.842 157 P CB 0.791 32.611 31.700 0.200 0.000 1.207 158 W N 1.424 122.782 121.300 0.096 0.000 2.347 158 W HA 0.141 4.801 4.660 0.000 0.000 0.333 158 W C -0.848 175.708 176.519 0.061 0.000 1.383 158 W CA 1.355 58.727 57.345 0.045 0.000 1.283 158 W CB -0.084 29.398 29.460 0.037 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.618 122.787 114.554 -0.642 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.359 174.700 -1.383 0.000 1.003 159 T CA -1.439 60.109 62.100 -0.919 0.000 0.977 159 T CB 1.671 70.169 68.868 -0.617 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.377 177.276 177.300 -0.668 0.000 1.200 160 P CA -0.011 62.522 63.100 -0.946 0.000 0.772 160 P CB 0.454 31.807 31.700 -0.577 0.000 0.855 161 H N 0.029 118.843 119.070 -0.427 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.691 176.891 175.328 -0.213 0.000 1.049 161 H CA 1.312 57.179 56.048 -0.302 0.000 1.334 161 H CB 0.079 29.715 29.762 -0.211 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.397 116.069 115.700 -0.046 0.000 2.603 162 S HA 0.133 4.603 4.470 0.000 0.000 0.220 162 S C 2.196 176.735 174.600 -0.101 0.000 0.967 162 S CA 0.224 58.407 58.200 -0.029 0.000 0.920 162 S CB 0.125 63.356 63.200 0.052 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.261 125.940 122.820 -0.235 0.000 1.971 163 A HA -0.249 4.071 4.320 0.000 0.000 0.222 163 A C 1.829 179.301 177.584 -0.187 0.000 1.182 163 A CA 2.083 53.931 52.037 -0.315 0.000 0.649 163 A CB -1.150 17.485 19.000 -0.609 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.032 118.585 118.700 -0.138 0.000 2.461 164 N HA 0.046 4.786 4.740 0.000 0.000 0.188 164 N C -0.686 174.807 175.510 -0.028 0.000 1.134 164 N CA 0.238 53.246 53.050 -0.070 0.000 0.878 164 N CB -0.025 38.424 38.487 -0.063 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.289 119.971 118.700 -0.030 0.000 2.417 165 N HA 0.284 5.024 4.740 0.000 0.000 0.274 165 N C -0.623 174.883 175.510 -0.006 0.000 0.987 165 N CA -0.748 52.293 53.050 -0.014 0.000 0.912 165 N CB 0.876 39.352 38.487 -0.018 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.120 118.700 -0.010 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.669 174.812 175.510 -0.048 0.000 0.858 166 N CA 0.668 53.695 53.050 -0.038 0.000 0.890 166 N CB -0.357 38.108 38.487 -0.035 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.895 120.570 -0.097 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.427 176.539 176.117 -0.009 0.000 1.031 167 I CA -0.021 61.206 61.300 -0.121 0.000 1.293 167 I CB 0.507 38.384 38.000 -0.205 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.123 126.699 120.570 0.011 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.443 174.733 176.117 0.099 0.000 1.128 168 I CA -0.607 60.791 61.300 0.163 0.000 1.031 168 I CB 2.213 40.360 38.000 0.244 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.608 125.108 120.300 0.334 0.000 2.468 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 169 Y C -0.108 175.852 175.900 0.100 0.000 1.021 169 Y CA -0.673 57.517 58.100 0.149 0.000 1.079 169 Y CB 1.633 39.985 38.460 -0.181 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.029 123.543 120.500 0.023 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.717 174.370 176.300 -0.355 0.000 1.240 170 R CA -0.475 55.399 56.100 -0.376 0.000 1.270 170 R CB 0.011 30.020 30.300 -0.485 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.266 121.494 120.300 -0.119 0.000 2.346 171 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 171 Y C 0.674 176.503 175.900 -0.118 0.000 1.178 171 Y CA 0.117 58.206 58.100 -0.018 0.000 1.331 171 Y CB 0.804 39.391 38.460 0.212 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.802 124.038 120.200 0.060 0.000 2.151 172 E HA 0.549 4.899 4.350 0.000 0.000 0.275 172 E C -1.567 175.015 176.600 -0.030 0.000 0.936 172 E CA -0.457 55.895 56.400 -0.080 0.000 0.777 172 E CB 0.677 30.317 29.700 -0.101 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.005 124.476 120.570 -0.165 0.000 2.608 173 I HA 0.399 4.570 4.170 0.000 0.000 0.295 173 I C -1.168 174.761 176.117 -0.314 0.000 1.049 173 I CA -0.724 60.536 61.300 -0.066 0.000 1.063 173 I CB 1.611 39.602 38.000 -0.014 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.429 124.545 119.950 0.276 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.045 176.031 175.800 0.311 0.000 1.168 174 F CA -0.382 57.803 58.000 0.308 0.000 1.003 174 F CB 1.761 41.013 39.000 0.419 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.994 126.956 122.820 0.237 0.000 2.566 175 A HA 0.956 5.276 4.320 0.000 0.000 0.292 175 A C -3.047 174.527 177.584 -0.017 0.000 1.112 175 A CA -1.805 50.153 52.037 -0.132 0.000 0.707 175 A CB 2.178 20.814 19.000 -0.606 0.000 1.302 175 A HN 0.265 nan 8.150 nan 0.000 0.409 176 P HA 0.482 nan 4.420 nan 0.000 0.284 176 P C 0.736 178.111 177.300 0.124 0.000 1.253 176 P CA 1.426 64.527 63.100 0.002 0.000 0.800 176 P CB 1.210 32.887 31.700 -0.038 0.000 0.961 177 G N 1.628 110.509 108.800 0.134 0.000 2.539 177 G HA2 0.256 4.216 3.960 0.000 0.000 0.256 177 G HA3 0.256 4.216 3.960 0.000 0.000 0.256 177 G C 0.025 174.936 174.900 0.018 0.000 1.233 177 G CA 0.441 45.622 45.100 0.135 0.000 0.936 177 G HN 1.283 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.574 108.800 -0.163 0.000 2.697 178 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 178 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 178 G C -0.504 174.222 174.900 -0.290 0.000 1.179 178 G CA 0.009 44.658 45.100 -0.752 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.247 121.665 120.570 -0.252 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.228 176.281 176.117 -0.107 0.000 1.023 179 I CA -0.443 60.797 61.300 -0.101 0.000 1.350 179 I CB 1.493 39.467 38.000 -0.044 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.281 127.646 120.400 -0.059 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.156 177.442 176.300 -0.023 0.000 1.183 180 D CA -0.171 53.807 54.000 -0.037 0.000 0.933 180 D CB 0.689 41.479 40.800 -0.017 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.540 124.116 120.570 0.009 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.098 178.285 176.117 0.117 0.000 1.085 181 I CA 0.976 62.348 61.300 0.119 0.000 1.347 181 I CB -1.218 36.838 38.000 0.093 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.563 120.285 118.700 0.038 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.189 175.510 -0.011 0.000 1.024 182 N CA 2.046 55.106 53.050 0.018 0.000 0.853 182 N CB -0.104 38.381 38.487 -0.004 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.166 121.633 122.820 -0.036 0.000 2.072 183 A HA 0.133 4.453 4.320 0.000 0.000 0.216 183 A C 2.159 179.687 177.584 -0.094 0.000 1.156 183 A CA 1.101 53.097 52.037 -0.067 0.000 0.701 183 A CB -0.256 18.704 19.000 -0.067 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.996 114.598 115.700 -0.177 0.000 2.439 184 S HA 0.311 4.781 4.470 0.000 0.000 0.224 184 S C 0.018 174.187 174.600 -0.718 0.000 1.029 184 S CA 0.278 58.192 58.200 -0.477 0.000 0.946 184 S CB -0.121 62.647 63.200 -0.720 0.000 0.797 184 S HN 0.441 nan 8.310 nan 0.000 0.504 185 F N 0.901 120.808 119.950 -0.072 0.000 2.593 185 F HA 0.547 5.074 4.527 0.000 0.000 0.320 185 F C 0.532 176.254 175.800 -0.130 0.000 1.060 185 F CA -1.354 56.583 58.000 -0.106 0.000 0.940 185 F CB 0.968 39.888 39.000 -0.132 0.000 1.268 185 F HN -0.128 nan 8.300 nan 0.000 0.475 186 S N 0.786 116.508 115.700 0.038 0.000 2.589 186 S HA 0.171 4.641 4.470 0.000 0.000 0.265 186 S C 1.219 175.731 174.600 -0.146 0.000 1.342 186 S CA -0.270 57.843 58.200 -0.144 0.000 1.005 186 S CB 0.969 63.954 63.200 -0.359 0.000 0.909 186 S HN 0.809 nan 8.310 nan 0.000 0.555 187 R N 1.141 121.532 120.500 -0.182 0.000 2.080 187 R HA 0.115 4.455 4.340 0.000 0.000 0.222 187 R C 0.699 176.953 176.300 -0.076 0.000 1.107 187 R CA 1.194 57.232 56.100 -0.104 0.000 0.980 187 R CB -0.200 30.059 30.300 -0.069 0.000 0.879 187 R HN 0.811 nan 8.270 nan 0.000 0.439 188 N N 0.097 118.694 118.700 -0.173 0.000 2.279 188 N HA 0.038 4.778 4.740 0.000 0.000 0.226 188 N C -0.799 174.720 175.510 0.015 0.000 1.126 188 N CA 0.108 53.167 53.050 0.015 0.000 0.846 188 N CB 0.566 39.060 38.487 0.012 0.000 1.050 188 N HN 0.347 nan 8.380 nan 0.000 0.502 189 H N 0.172 118.971 119.070 -0.451 0.000 2.731 189 H HA 0.187 4.743 4.556 0.000 0.000 0.368 189 H C 0.096 174.716 175.328 -1.181 0.000 1.168 189 H CA -1.072 54.538 56.048 -0.729 0.000 1.181 189 H CB 1.829 31.149 29.762 -0.737 0.000 1.743 189 H HN 0.038 nan 8.280 nan 0.000 0.547 190 N N 2.905 121.092 118.700 -0.856 0.000 2.412 190 N HA -0.041 4.700 4.740 0.000 0.000 0.254 190 N C -2.212 172.994 175.510 -0.506 0.000 1.232 190 N CA -0.650 51.977 53.050 -0.705 0.000 0.880 190 N CB 0.923 39.308 38.487 -0.170 0.000 1.076 190 N HN 0.407 nan 8.380 nan 0.000 0.458 191 P HA 0.205 nan 4.420 nan 0.000 0.248 191 P C -0.691 176.480 177.300 -0.215 0.000 1.708 191 P CA -0.352 62.536 63.100 -0.355 0.000 1.062 191 P CB -0.762 30.759 31.700 -0.299 0.000 1.562 192 F N -0.608 119.241 119.950 -0.168 0.000 2.866 192 F HA -0.189 4.338 4.527 0.000 0.000 0.254 192 F C -1.301 174.395 175.800 -0.174 0.000 1.009 192 F CA -0.323 57.596 58.000 -0.136 0.000 0.907 192 F CB -2.340 36.597 39.000 -0.105 0.000 0.859 192 F HN 0.210 nan 8.300 nan 0.000 0.842 193 P HA 0.099 nan 4.420 nan 0.000 0.279 193 P C -0.079 177.155 177.300 -0.110 0.000 1.282 193 P CA -0.422 62.583 63.100 -0.158 0.000 0.788 193 P CB 0.694 32.251 31.700 -0.238 0.000 1.139 194 N N 0.934 119.522 118.700 -0.187 0.000 2.415 194 N HA -0.031 4.709 4.740 0.000 0.000 0.250 194 N C 1.100 176.528 175.510 -0.136 0.000 1.127 194 N CA 0.218 53.136 53.050 -0.221 0.000 0.945 194 N CB 0.090 38.211 38.487 -0.610 0.000 1.196 194 N HN 0.127 nan 8.380 nan 0.000 0.499 195 Q N 1.910 121.680 119.800 -0.050 0.000 2.173 195 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 195 Q C 0.137 176.121 176.000 -0.027 0.000 0.989 195 Q CA 1.568 57.360 55.803 -0.019 0.000 0.872 195 Q CB -0.137 28.603 28.738 0.004 0.000 0.909 195 Q HN 0.688 nan 8.270 nan 0.000 0.420 196 D N 0.836 121.217 120.400 -0.032 0.000 2.371 196 D HA -0.024 4.616 4.640 0.000 0.000 0.234 196 D C 0.172 176.434 176.300 -0.063 0.000 1.049 196 D CA 0.225 54.212 54.000 -0.020 0.000 0.907 196 D CB -0.100 40.718 40.800 0.030 0.000 0.891 196 D HN 0.291 nan 8.370 nan 0.000 0.531 197 E N 0.435 120.572 120.200 -0.106 0.000 2.343 197 E HA 0.210 4.560 4.350 0.000 0.000 0.269 197 E C -0.656 175.906 176.600 -0.063 0.000 1.047 197 E CA -0.462 55.868 56.400 -0.117 0.000 0.874 197 E CB 0.686 30.285 29.700 -0.169 0.000 1.033 197 E HN -0.137 nan 8.360 nan 0.000 0.409 198 I N 3.810 124.350 120.570 -0.049 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.476 175.566 176.117 -0.125 0.000 1.021 198 I CA -0.537 60.703 61.300 -0.100 0.000 1.091 198 I CB 1.279 39.245 38.000 -0.056 0.000 1.242 198 I HN 0.463 nan 8.210 nan 0.000 0.439 199 T N 6.524 120.966 114.554 -0.187 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.422 174.140 174.700 -0.230 0.000 0.984 199 T CA -0.180 61.870 62.100 -0.082 0.000 1.049 199 T CB 0.741 69.590 68.868 -0.031 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.870 123.878 119.950 0.097 0.000 2.382 200 F HA 0.368 4.895 4.527 0.000 0.000 0.361 200 F C -2.278 173.564 175.800 0.070 0.000 1.109 200 F CA -2.652 55.389 58.000 0.069 0.000 1.031 200 F CB 1.467 40.460 39.000 -0.011 0.000 1.234 200 F HN 0.288 nan 8.300 nan 0.000 0.445 201 P HA 0.222 nan 4.420 nan 0.000 0.271 201 P C 0.741 177.945 177.300 -0.162 0.000 1.226 201 P CA 0.592 63.702 63.100 0.016 0.000 0.765 201 P CB 0.988 32.727 31.700 0.065 0.000 0.835 202 G N 2.403 111.052 108.800 -0.252 0.000 2.176 202 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 202 G C 0.583 175.369 174.900 -0.190 0.000 0.979 202 G CA 0.234 45.155 45.100 -0.298 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.001 107.753 108.800 -0.075 0.000 2.642 203 G HA2 0.119 4.079 3.960 0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 0.000 0.000 0.231 203 G C -0.297 174.570 174.900 -0.055 0.000 1.338 203 G CA 0.120 45.208 45.100 -0.020 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.211 120.755 120.570 -0.044 0.000 2.686 204 I HA 0.487 4.657 4.170 0.000 0.000 0.295 204 I C 0.560 176.695 176.117 0.029 0.000 1.114 204 I CA -0.866 60.376 61.300 -0.097 0.000 1.038 204 I CB 2.179 40.081 38.000 -0.162 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.818 125.425 120.500 0.178 0.000 2.490 205 R HA 0.266 4.606 4.340 0.000 0.000 0.278 205 R C -1.696 174.657 176.300 0.089 0.000 1.069 205 R CA -1.477 54.708 56.100 0.141 0.000 1.080 205 R CB 0.419 30.824 30.300 0.175 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.257 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.864 177.300 -0.115 0.000 1.150 206 P CA 1.433 64.457 63.100 -0.127 0.000 0.843 206 P CB -0.006 31.606 31.700 -0.147 0.000 0.787 207 E N -1.115 118.951 120.200 -0.225 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.740 177.078 176.600 -0.436 0.000 1.023 207 E CA 0.894 57.060 56.400 -0.390 0.000 0.857 207 E CB -1.001 28.338 29.700 -0.602 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.819 120.802 119.950 0.055 0.000 2.695 208 F HA 0.342 4.869 4.527 0.000 0.000 0.303 208 F C 0.689 176.714 175.800 0.376 0.000 1.091 208 F CA -0.335 57.784 58.000 0.199 0.000 1.300 208 F CB 0.474 39.507 39.000 0.055 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.726 121.515 120.570 0.365 0.000 2.291 209 I HA 0.229 4.399 4.170 0.000 0.000 0.290 209 I C 1.426 177.578 176.117 0.058 0.000 1.050 209 I CA -0.211 61.229 61.300 0.233 0.000 1.245 209 I CB 1.295 39.393 38.000 0.164 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.123 124.507 120.500 -0.193 0.000 2.062 210 R HA -0.025 4.315 4.340 0.000 0.000 0.229 210 R C 0.655 176.769 176.300 -0.310 0.000 1.128 210 R CA 1.354 57.033 56.100 -0.700 0.000 0.960 210 R CB 0.341 29.982 30.300 -1.098 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.526 113.159 115.700 -0.024 0.000 2.727 211 S HA 0.456 4.926 4.470 0.000 0.000 0.278 211 S C -0.840 173.919 174.600 0.265 0.000 1.186 211 S CA -0.675 57.640 58.200 0.193 0.000 0.836 211 S CB 2.092 65.358 63.200 0.111 0.000 1.186 211 S HN 0.047 nan 8.310 nan 0.000 0.499 212 T N 0.339 115.032 114.554 0.231 0.000 2.957 212 T HA 0.531 4.882 4.350 0.000 0.000 0.336 212 T C -2.362 172.475 174.700 0.228 0.000 1.462 212 T CA -0.450 61.616 62.100 -0.056 0.000 1.073 212 T CB 0.805 69.254 68.868 -0.699 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.293 122.553 120.300 -0.066 0.000 2.320 213 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 213 Y C 0.655 176.478 175.900 -0.129 0.000 1.055 213 Y CA -1.625 56.393 58.100 -0.136 0.000 1.143 213 Y CB 1.229 39.514 38.460 -0.291 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.732 123.943 120.200 0.019 0.000 2.081 214 E HA 0.284 4.634 4.350 0.000 0.000 0.281 214 E C -1.713 174.758 176.600 -0.215 0.000 0.986 214 E CA -0.346 55.984 56.400 -0.118 0.000 0.796 214 E CB 0.456 30.267 29.700 0.186 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.460 122.733 120.300 -0.045 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.022 176.023 175.900 0.242 0.000 1.101 215 Y CA -0.471 57.683 58.100 0.090 0.000 1.137 215 Y CB 1.541 40.077 38.460 0.126 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.485 121.630 119.070 0.125 0.000 2.970 216 H HA 0.208 4.764 4.556 0.000 0.000 0.315 216 H C -0.624 174.752 175.328 0.080 0.000 0.992 216 H CA -1.055 55.032 56.048 0.066 0.000 1.363 216 H CB 0.763 30.544 29.762 0.032 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.185 120.970 118.700 0.141 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.631 175.510 0.099 0.000 1.047 217 N CA 0.754 53.856 53.050 0.086 0.000 0.707 217 N CB -0.701 37.826 38.487 0.067 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.106 107.770 108.800 0.126 0.000 2.162 218 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 218 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 218 G C -0.218 174.837 174.900 0.258 0.000 0.976 218 G CA 0.608 45.776 45.100 0.113 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.296 120.083 120.200 0.299 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.545 177.223 176.600 0.131 0.000 0.893 219 E CA -0.955 55.577 56.400 0.219 0.000 0.761 219 E CB 1.431 31.192 29.700 0.101 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.238 123.780 120.570 -0.045 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.758 176.117 -0.282 0.000 1.175 220 I CA 0.305 61.363 61.300 -0.403 0.000 1.429 220 I CB 0.558 38.264 38.000 -0.489 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.766 125.480 119.914 -0.334 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.461 176.094 -0.293 0.000 1.247 221 V CA 0.408 62.513 62.300 -0.325 0.000 1.145 221 V CB 0.368 31.860 31.823 -0.552 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.623 119.704 120.500 -0.289 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.146 173.982 176.300 -0.287 0.000 1.030 222 R CA -0.609 55.297 56.100 -0.323 0.000 0.882 222 R CB 2.081 32.141 30.300 -0.400 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.572 122.949 120.570 -0.320 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.946 176.117 -0.098 0.000 1.023 223 I CA -0.573 60.661 61.300 -0.110 0.000 1.100 223 I CB 1.318 39.257 38.000 -0.102 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.981 128.352 121.300 0.118 0.000 2.381 224 W HA 0.550 5.210 4.660 0.000 0.000 0.329 224 W C -0.188 176.454 176.519 0.204 0.000 1.157 224 W CA -0.412 57.044 57.345 0.184 0.000 1.240 224 W CB 1.013 30.581 29.460 0.181 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.025 123.785 120.570 0.316 0.000 2.509 225 I HA 0.132 4.302 4.170 0.000 0.000 0.293 225 I C -0.506 175.402 176.117 -0.349 0.000 1.020 225 I CA -1.050 60.172 61.300 -0.130 0.000 1.088 225 I CB 1.626 39.332 38.000 -0.491 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.695 127.048 118.700 -0.579 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.608 173.710 175.510 -0.321 0.000 1.022 226 N CA -2.206 50.426 53.050 -0.698 0.000 0.935 226 N CB 1.256 39.086 38.487 -1.095 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.055 177.387 177.300 0.053 0.000 1.148 227 P CA 1.206 64.300 63.100 -0.010 0.000 0.822 227 P CB 0.342 32.146 31.700 0.173 0.000 0.784 228 N N -0.818 117.899 118.700 0.030 0.000 2.449 228 N HA -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.432 175.919 175.510 -0.039 0.000 1.161 228 N CA -0.102 52.952 53.050 0.006 0.000 0.863 228 N CB -0.579 37.923 38.487 0.025 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.614 119.950 -0.172 0.000 2.607 229 F HA -0.075 4.452 4.527 0.000 0.000 0.374 229 F C 1.754 177.466 175.800 -0.147 0.000 1.104 229 F CA -0.653 57.243 58.000 -0.173 0.000 1.296 229 F CB 0.579 39.496 39.000 -0.138 0.000 1.085 229 F HN -0.131 nan 8.300 nan 0.000 0.584 230 I N 3.401 123.330 120.570 -1.069 0.000 2.229 230 I HA -0.325 3.845 4.170 0.000 0.000 0.250 230 I C 0.806 176.548 176.117 -0.625 0.000 1.096 230 I CA 1.755 62.540 61.300 -0.858 0.000 1.358 230 I CB -0.608 36.848 38.000 -0.907 0.000 1.047 230 I HN 0.662 nan 8.210 nan 0.000 0.422 231 N N -0.298 117.948 118.700 -0.756 0.000 2.841 231 N HA 0.269 5.009 4.740 0.000 0.000 0.257 231 N C -2.075 173.470 175.510 0.058 0.000 1.396 231 N CA -2.214 50.694 53.050 -0.235 0.000 0.823 231 N CB 0.771 39.162 38.487 -0.160 0.000 1.162 231 N HN -0.003 nan 8.380 nan 0.000 0.503 232 P HA -0.154 nan 4.420 nan 0.000 0.220 232 P C 1.364 178.742 177.300 0.129 0.000 1.144 232 P CA 0.942 64.129 63.100 0.144 0.000 0.800 232 P CB 0.226 31.981 31.700 0.091 0.000 0.772 233 S N -0.322 115.425 115.700 0.079 0.000 2.419 233 S HA -0.167 4.303 4.470 0.000 0.000 0.235 233 S C 1.835 176.479 174.600 0.073 0.000 1.019 233 S CA 2.058 60.295 58.200 0.061 0.000 0.982 233 S CB -1.753 61.466 63.200 0.031 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.879 113.733 114.554 0.096 0.000 3.086 234 T HA 0.327 4.677 4.350 0.000 0.000 0.250 234 T C 1.622 176.367 174.700 0.075 0.000 1.074 234 T CA -0.023 62.121 62.100 0.073 0.000 0.988 234 T CB -0.472 68.422 68.868 0.043 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.033 122.328 121.223 0.120 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.667 179.611 176.870 0.123 0.000 1.111 235 L CA 1.204 56.110 54.840 0.111 0.000 0.773 235 L CB -0.741 41.438 42.059 0.200 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.496 119.261 118.700 0.109 0.000 2.106 236 N HA -0.176 4.564 4.740 0.000 0.000 0.188 236 N C 1.228 176.784 175.510 0.076 0.000 1.029 236 N CA 1.322 54.428 53.050 0.093 0.000 0.848 236 N CB -0.062 38.467 38.487 0.069 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.340 120.400 0.060 0.000 2.403 237 D HA -0.060 4.580 4.640 0.000 0.000 0.227 237 D C -0.083 176.264 176.300 0.079 0.000 0.995 237 D CA 0.170 54.204 54.000 0.058 0.000 0.928 237 D CB -0.254 40.569 40.800 0.038 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.584 122.548 119.914 0.084 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.051 177.223 176.094 0.129 0.000 1.007 238 V CA -0.111 62.255 62.300 0.109 0.000 1.102 238 V CB -0.570 31.315 31.823 0.104 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.154 119.945 115.700 0.153 0.000 2.596 239 S HA 0.740 5.210 4.470 0.000 0.000 0.260 239 S C 0.356 175.059 174.600 0.172 0.000 1.336 239 S CA 0.043 58.334 58.200 0.151 0.000 0.993 239 S CB 1.539 64.844 63.200 0.175 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.226 108.633 108.800 0.099 0.000 2.347 240 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 240 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 240 G C -3.489 171.371 174.900 -0.067 0.000 1.481 240 G CA -1.105 43.980 45.100 -0.025 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.330 177.577 177.300 -0.088 0.000 1.215 241 P CA -0.157 62.883 63.100 -0.100 0.000 0.780 241 P CB 0.694 32.311 31.700 -0.139 0.000 0.898 242 S N 1.285 116.952 115.700 -0.055 0.000 2.601 242 S HA 0.232 4.702 4.470 0.000 0.000 0.271 242 S C 0.445 175.011 174.600 -0.058 0.000 1.305 242 S CA -0.700 57.473 58.200 -0.046 0.000 1.022 242 S CB 0.238 63.422 63.200 -0.026 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.317 118.349 118.700 -0.055 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.124 174.337 175.510 -0.082 0.000 1.108 243 N CA 0.782 53.797 53.050 -0.058 0.000 0.745 243 N CB -1.220 37.239 38.487 -0.046 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.142 121.650 120.570 -0.105 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.454 176.117 -0.149 0.000 1.023 244 I CA -0.757 60.456 61.300 -0.145 0.000 1.100 244 I CB 1.744 39.626 38.000 -0.197 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.513 120.123 115.700 -0.150 0.000 2.885 245 S HA -0.097 4.373 4.470 0.000 0.000 0.334 245 S C 0.095 174.585 174.600 -0.184 0.000 1.224 245 S CA -0.164 57.945 58.200 -0.152 0.000 1.080 245 S CB 0.146 63.246 63.200 -0.166 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.825 124.157 120.400 -0.113 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.591 176.001 176.600 -0.013 0.000 1.137 246 K CA -0.490 55.757 56.287 -0.066 0.000 1.082 246 K CB 0.057 32.563 32.500 0.010 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.126 122.939 119.914 -0.168 0.000 2.924 247 V HA 0.143 4.263 4.120 0.000 0.000 0.305 247 V C 0.099 176.322 176.094 0.215 0.000 1.073 247 V CA -0.235 62.005 62.300 -0.100 0.000 1.098 247 V CB 0.420 31.912 31.823 -0.551 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.395 122.431 119.950 0.144 0.000 2.388 248 F HA 0.371 4.898 4.527 0.000 0.000 0.358 248 F C -0.009 176.096 175.800 0.508 0.000 1.122 248 F CA -1.093 57.088 58.000 0.301 0.000 1.056 248 F CB 0.936 40.069 39.000 0.221 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.546 128.110 121.300 0.441 0.000 2.158 249 W HA 0.344 5.005 4.660 0.000 0.000 0.339 249 W C -0.642 176.122 176.519 0.407 0.000 1.294 249 W CA 0.343 57.996 57.345 0.513 0.000 1.231 249 W CB 0.255 30.059 29.460 0.573 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.658 120.329 119.070 -0.665 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.852 173.597 175.328 -1.466 0.000 1.155 250 H CA -1.332 54.205 56.048 -0.852 0.000 1.186 250 H CB 0.791 30.401 29.762 -0.254 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.760 121.318 120.200 -1.069 0.000 2.565 251 E HA -0.175 4.175 4.350 0.000 0.000 0.268 251 E C -0.024 176.462 176.600 -0.190 0.000 1.000 251 E CA 0.679 56.742 56.400 -0.561 0.000 0.964 251 E CB 0.147 29.761 29.700 -0.142 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.720 120.410 118.700 -0.017 0.000 2.681 252 N HA -0.269 4.471 4.740 0.000 0.000 0.250 252 N C -0.524 175.009 175.510 0.039 0.000 1.133 252 N CA 0.974 54.053 53.050 0.048 0.000 0.732 252 N CB -1.252 37.267 38.487 0.052 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.518 120.444 119.070 -0.240 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.948 175.328 -0.014 0.000 1.007 253 H CA 1.559 57.412 56.048 -0.325 0.000 1.385 253 H CB 0.907 30.345 29.762 -0.541 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.130 118.978 115.700 0.247 0.000 2.383 254 S HA -0.160 4.310 4.470 0.000 0.000 0.229 254 S C 0.969 175.788 174.600 0.365 0.000 1.030 254 S CA 1.613 59.974 58.200 0.268 0.000 1.002 254 S CB 0.006 63.308 63.200 0.170 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.343 120.907 120.200 0.606 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.018 177.845 176.600 0.378 0.000 1.016 255 E CA 0.138 56.802 56.400 0.440 0.000 0.933 255 E CB 0.464 30.424 29.700 0.435 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.096 109.970 108.800 0.123 0.000 3.448 256 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 256 G C 0.616 175.412 174.900 -0.173 0.000 1.173 256 G CA -0.215 44.663 45.100 -0.368 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.596 119.306 118.700 0.017 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.777 175.510 0.098 0.000 1.332 257 N CA -0.280 52.788 53.050 0.029 0.000 0.877 257 N CB 0.288 38.807 38.487 0.053 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.064 120.871 118.700 0.179 0.000 2.420 258 N HA 0.212 4.952 4.740 0.000 0.000 0.262 258 N C 0.112 175.761 175.510 0.232 0.000 1.144 258 N CA 0.296 53.474 53.050 0.214 0.000 0.952 258 N CB 0.905 39.572 38.487 0.299 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.384 118.298 119.600 0.136 0.000 2.682 259 M HA 0.478 4.958 4.480 0.000 0.000 0.272 259 M C -1.700 174.635 176.300 0.058 0.000 1.232 259 M CA -1.021 54.358 55.300 0.132 0.000 0.849 259 M CB 1.595 34.288 32.600 0.155 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.968 123.397 120.400 0.048 0.000 2.472 260 D HA 0.174 4.814 4.640 0.000 0.000 0.237 260 D C 0.492 176.804 176.300 0.021 0.000 1.141 260 D CA 0.686 54.697 54.000 0.018 0.000 0.875 260 D CB 0.980 41.790 40.800 0.016 0.000 1.192 260 D HN 0.819 nan 8.370 nan 0.000 0.450 273 D N 0.782 121.286 120.400 0.174 0.000 2.339 273 D HA 0.152 4.792 4.640 0.000 0.000 0.217 273 D C 1.013 177.417 176.300 0.172 0.000 1.050 273 D CA -0.209 53.885 54.000 0.156 0.000 0.856 273 D CB -0.132 40.757 40.800 0.148 0.000 0.922 273 D HN 0.185 nan 8.370 nan 0.000 0.518 274 F N 1.903 121.909 119.950 0.094 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.534 177.450 175.800 0.193 0.000 1.112 274 F CA 1.501 59.575 58.000 0.124 0.000 1.212 274 F CB 0.265 39.326 39.000 0.102 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.255 120.372 120.400 0.378 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.679 178.186 176.300 0.345 0.000 1.020 275 D CA 0.504 54.685 54.000 0.302 0.000 0.892 275 D CB 0.167 41.163 40.800 0.327 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.534 119.600 0.231 0.000 2.333 276 M HA 0.089 4.569 4.480 0.000 0.000 0.257 276 M C 0.079 176.332 176.300 -0.078 0.000 1.078 276 M CA -0.354 54.987 55.300 0.069 0.000 1.005 276 M CB -0.155 32.468 32.600 0.038 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.517 121.367 119.950 -0.166 0.000 2.472 277 F HA 0.413 4.940 4.527 0.000 0.000 0.364 277 F C 1.411 177.137 175.800 -0.124 0.000 1.090 277 F CA -0.729 57.120 58.000 -0.252 0.000 1.188 277 F CB 0.584 39.381 39.000 -0.337 0.000 1.105 277 F HN 0.238 nan 8.300 nan 0.000 0.536 278 A N 7.667 130.299 122.820 -0.312 0.000 1.906 278 A HA -0.244 4.076 4.320 0.000 0.000 0.222 278 A C -0.599 176.866 177.584 -0.197 0.000 1.282 278 A CA 2.369 54.254 52.037 -0.255 0.000 0.675 278 A CB -2.345 16.477 19.000 -0.296 0.000 0.838 278 A HN 0.678 nan 8.150 nan 0.000 0.469 279 P HA -0.044 nan 4.420 nan 0.000 0.225 279 P C 0.304 177.417 177.300 -0.310 0.000 1.148 279 P CA 0.996 63.837 63.100 -0.430 0.000 0.779 279 P CB -0.179 31.170 31.700 -0.585 0.000 0.780 280 N N -0.498 117.992 118.700 -0.349 0.000 2.314 280 N HA 0.207 4.947 4.740 0.000 0.000 0.200 280 N C 0.901 175.978 175.510 -0.721 0.000 1.135 280 N CA 0.406 53.242 53.050 -0.357 0.000 0.835 280 N CB 0.393 38.628 38.487 -0.421 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.236 107.988 108.800 -0.959 0.000 2.488 281 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 281 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 281 G C -1.763 172.349 174.900 -1.313 0.000 1.339 281 G CA -0.675 43.362 45.100 -1.771 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.517 120.200 -1.533 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.576 174.655 176.600 -0.614 0.000 1.120 282 E CA -1.037 54.901 56.400 -0.770 0.000 0.869 282 E CB 0.974 30.533 29.700 -0.235 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.904 123.357 120.570 -0.196 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.316 174.747 176.117 -0.091 0.000 1.121 283 I CA -1.790 59.462 61.300 -0.079 0.000 1.267 283 I CB 0.630 38.654 38.000 0.040 0.000 1.447 283 I HN 0.488 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.329 176.938 177.300 -0.056 0.000 1.153 284 P CA 1.580 64.622 63.100 -0.097 0.000 0.858 284 P CB 0.009 31.643 31.700 -0.111 0.000 0.789 285 N N -2.988 115.691 118.700 -0.035 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.619 174.889 175.510 -0.004 0.000 1.544 285 N CA -0.739 52.300 53.050 -0.018 0.000 0.872 285 N CB -0.522 37.954 38.487 -0.017 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.617 118.700 0.003 0.000 2.282 286 N HA 0.249 4.989 4.740 0.000 0.000 0.240 286 N C -1.060 174.458 175.510 0.014 0.000 1.182 286 N CA -0.328 52.728 53.050 0.010 0.000 0.874 286 N CB -0.320 38.175 38.487 0.014 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.673 119.380 118.700 0.012 0.000 2.415 287 N HA 0.147 4.887 4.740 0.000 0.000 0.248 287 N C 0.622 176.148 175.510 0.025 0.000 1.271 287 N CA -0.023 53.038 53.050 0.018 0.000 0.913 287 N CB 1.204 39.700 38.487 0.016 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.745 121.987 121.223 0.032 0.000 2.475 288 L HA 0.199 4.539 4.340 0.000 0.000 0.250 288 L C 0.500 177.398 176.870 0.047 0.000 1.224 288 L CA -0.578 54.287 54.840 0.042 0.000 0.821 288 L CB 0.125 42.213 42.059 0.048 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.259 121.223 0.060 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.886 54.840 0.078 0.000 0.813 289 L CB 0.000 42.119 42.059 0.100 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502