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 1n7z_1_D DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKXLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDXWTHXX GTVKVLPSXL DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGXcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS XTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLXRHS DATA SEQUENCE GEXIYXENRP PIIXAXDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.114 176.117 -0.005 0.000 1.063 7 I CA 0.000 61.201 61.300 -0.165 0.000 1.566 7 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 8 Y N 4.530 124.835 120.300 0.009 0.000 2.488 8 Y HA 0.785 5.336 4.550 0.002 0.000 0.325 8 Y C 0.627 176.534 175.900 0.011 0.000 1.204 8 Y CA -1.103 57.002 58.100 0.009 0.000 1.229 8 Y CB 1.044 39.509 38.460 0.009 0.000 1.274 8 Y HN 0.401 nan 8.280 nan 0.000 0.493 9 R N 1.442 122.055 120.500 0.188 0.000 2.407 9 R HA 0.721 5.062 4.340 0.001 0.000 0.298 9 R C -1.106 175.235 176.300 0.067 0.000 1.166 9 R CA -0.829 55.331 56.100 0.101 0.000 1.006 9 R CB 1.090 31.433 30.300 0.071 0.000 1.145 9 R HN 0.731 nan 8.270 nan 0.000 0.538 10 A N 3.662 126.525 122.820 0.071 0.000 2.380 10 A HA 0.910 5.231 4.320 0.001 0.000 0.315 10 A C -0.270 177.345 177.584 0.052 0.000 1.101 10 A CA -0.836 51.229 52.037 0.046 0.000 0.771 10 A CB 1.316 20.344 19.000 0.047 0.000 1.287 10 A HN 0.687 nan 8.150 nan 0.000 0.436 11 I N -0.752 119.845 120.570 0.045 0.000 2.722 11 I HA 0.705 4.876 4.170 0.001 0.000 0.295 11 I C -0.728 175.432 176.117 0.072 0.000 1.161 11 I CA -1.221 60.115 61.300 0.061 0.000 1.032 11 I CB 2.073 40.106 38.000 0.054 0.000 1.244 11 I HN 0.495 nan 8.210 nan 0.000 0.421 12 V N 1.527 121.511 119.914 0.118 0.000 2.432 12 V HA 0.593 4.713 4.120 0.001 0.000 0.275 12 V C 0.740 176.938 176.094 0.174 0.000 1.043 12 V CA 0.016 62.425 62.300 0.182 0.000 0.925 12 V CB 0.648 32.681 31.823 0.351 0.000 0.985 12 V HN 0.965 nan 8.190 nan 0.000 0.466 13 T N 1.694 116.341 114.554 0.156 0.000 2.828 13 T HA 0.233 4.583 4.350 0.001 0.000 0.290 13 T C 1.500 176.313 174.700 0.189 0.000 1.019 13 T CA 0.205 62.390 62.100 0.141 0.000 1.031 13 T CB 1.147 70.077 68.868 0.103 0.000 1.001 13 T HN 1.301 nan 8.240 nan 0.000 0.531 14 S N 0.852 116.640 115.700 0.147 0.000 2.400 14 S HA -0.178 4.293 4.470 0.001 0.000 0.232 14 S C 1.790 176.501 174.600 0.184 0.000 1.025 14 S CA 0.876 59.163 58.200 0.144 0.000 0.993 14 S CB -0.616 62.651 63.200 0.112 0.000 0.808 14 S HN 0.718 nan 8.310 nan 0.000 0.478 15 K N 1.059 121.590 120.400 0.219 0.000 2.211 15 K HA 0.164 4.485 4.320 0.001 0.000 0.204 15 K C 1.521 178.360 176.600 0.398 0.000 1.047 15 K CA 1.119 57.599 56.287 0.321 0.000 0.935 15 K CB -0.728 31.945 32.500 0.287 0.000 0.728 15 K HN 0.628 nan 8.250 nan 0.000 0.452 16 F N 0.723 120.760 119.950 0.146 0.000 2.293 16 F HA -0.200 4.328 4.527 0.001 0.000 0.300 16 F C 1.769 177.638 175.800 0.116 0.000 1.086 16 F CA 0.618 58.696 58.000 0.131 0.000 1.375 16 F CB 0.219 39.279 39.000 0.100 0.000 1.045 16 F HN 0.008 nan 8.300 nan 0.000 0.516 17 R N -0.487 120.114 120.500 0.168 0.000 2.075 17 R HA -0.108 4.233 4.340 0.001 0.000 0.232 17 R C 1.981 178.295 176.300 0.023 0.000 1.126 17 R CA 1.852 57.984 56.100 0.053 0.000 0.963 17 R CB -0.798 29.549 30.300 0.078 0.000 0.858 17 R HN 0.191 nan 8.270 nan 0.000 0.435 18 T N 0.768 115.320 114.554 -0.004 0.000 2.777 18 T HA -0.150 4.201 4.350 0.001 0.000 0.266 18 T C 1.630 176.204 174.700 -0.211 0.000 1.040 18 T CA 1.470 63.437 62.100 -0.220 0.000 1.141 18 T CB -0.118 68.460 68.868 -0.482 0.000 0.868 18 T HN 0.254 nan 8.240 nan 0.000 0.444 19 E N 1.597 121.846 120.200 0.082 0.000 2.058 19 E HA -0.045 4.306 4.350 0.001 0.000 0.194 19 E C 0.977 177.641 176.600 0.106 0.000 0.997 19 E CA 1.181 57.732 56.400 0.251 0.000 0.801 19 E CB -0.067 29.937 29.700 0.507 0.000 0.746 19 E HN 0.409 nan 8.360 nan 0.000 0.450 23 N N -0.565 118.153 118.700 0.030 0.000 2.120 23 N HA -0.177 4.564 4.740 0.001 0.000 0.188 23 N C 1.631 177.172 175.510 0.052 0.000 1.024 23 N CA 1.822 54.906 53.050 0.056 0.000 0.852 23 N CB -0.143 38.405 38.487 0.102 0.000 1.003 23 N HN 0.367 nan 8.380 nan 0.000 0.424 24 F N 0.994 120.912 119.950 -0.053 0.000 2.102 24 F HA -0.223 4.305 4.527 0.001 0.000 0.298 24 F C 2.344 178.131 175.800 -0.021 0.000 1.105 24 F CA 1.205 59.228 58.000 0.039 0.000 1.239 24 F CB -0.513 38.600 39.000 0.189 0.000 0.991 24 F HN 0.034 nan 8.300 nan 0.000 0.474 25 Y N 1.414 121.665 120.300 -0.081 0.000 2.128 25 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 25 Y C 2.220 177.862 175.900 -0.431 0.000 1.154 25 Y CA 2.252 60.130 58.100 -0.369 0.000 1.149 25 Y CB -0.880 37.103 38.460 -0.796 0.000 0.976 25 Y HN 0.036 nan 8.280 nan 0.000 0.505 26 N N -0.061 118.447 118.700 -0.319 0.000 2.512 26 N HA -0.116 4.624 4.740 0.001 0.000 0.183 26 N C 1.941 177.268 175.510 -0.305 0.000 1.073 26 N CA 1.126 53.973 53.050 -0.338 0.000 0.911 26 N CB -0.409 38.000 38.487 -0.130 0.000 0.964 26 N HN 0.577 nan 8.380 nan 0.000 0.447 27 S N -0.136 115.384 115.700 -0.301 0.000 2.453 27 S HA 0.001 4.472 4.470 0.001 0.000 0.231 27 S C 0.863 175.283 174.600 -0.300 0.000 1.005 27 S CA 0.137 58.182 58.200 -0.258 0.000 0.949 27 S CB -0.105 62.943 63.200 -0.254 0.000 0.774 27 S HN 0.009 nan 8.310 nan 0.000 0.510 28 I N 3.023 123.344 120.570 -0.414 0.000 2.436 28 I HA 0.588 4.759 4.170 0.001 0.000 0.289 28 I C 1.097 177.029 176.117 -0.309 0.000 1.083 28 I CA 0.240 61.316 61.300 -0.373 0.000 1.372 28 I CB -0.356 37.374 38.000 -0.449 0.000 1.408 28 I HN 0.457 nan 8.210 nan 0.000 0.516 29 G N 4.431 113.102 108.800 -0.216 0.000 2.619 29 G HA2 0.346 4.306 3.960 0.001 0.000 0.146 29 G HA3 0.346 4.306 3.960 0.001 0.000 0.146 29 G C 0.046 174.878 174.900 -0.114 0.000 1.192 29 G CA 0.458 45.457 45.100 -0.169 0.000 1.063 29 G HN 0.454 nan 8.290 nan 0.000 0.538 30 S N -1.143 114.506 115.700 -0.085 0.000 2.818 30 S HA 0.435 4.906 4.470 0.001 0.000 0.251 30 S C 1.486 176.063 174.600 -0.039 0.000 1.083 30 S CA 1.133 59.301 58.200 -0.053 0.000 0.871 30 S CB -0.168 63.004 63.200 -0.047 0.000 0.831 30 S HN 1.629 nan 8.310 nan 0.000 0.470 31 G N 3.543 112.316 108.800 -0.045 0.000 2.670 31 G HA2 0.303 4.264 3.960 0.001 0.000 0.233 31 G HA3 0.303 4.264 3.960 0.001 0.000 0.233 31 G C -0.929 173.956 174.900 -0.025 0.000 1.251 31 G CA -0.319 44.761 45.100 -0.033 0.000 0.849 31 G HN 0.300 nan 8.290 nan 0.000 0.588 32 P HA -0.119 nan 4.420 nan 0.000 0.221 32 P C 0.915 178.210 177.300 -0.009 0.000 1.145 32 P CA 1.660 64.756 63.100 -0.007 0.000 0.795 32 P CB 0.174 31.872 31.700 -0.003 0.000 0.775 33 D N -1.707 118.684 120.400 -0.016 0.000 2.333 33 D HA -0.013 4.628 4.640 0.001 0.000 0.208 33 D C 0.662 176.942 176.300 -0.033 0.000 0.984 33 D CA 0.435 54.424 54.000 -0.018 0.000 0.873 33 D CB -0.034 40.755 40.800 -0.018 0.000 0.935 33 D HN 0.048 nan 8.370 nan 0.000 0.521 34 K N 0.837 121.209 120.400 -0.047 0.000 2.102 34 K HA 0.325 4.646 4.320 0.001 0.000 0.244 34 K C 0.156 176.717 176.600 -0.065 0.000 1.021 34 K CA -0.497 55.745 56.287 -0.076 0.000 0.913 34 K CB 0.600 33.045 32.500 -0.091 0.000 1.062 34 K HN 0.011 nan 8.250 nan 0.000 0.485 35 N N -0.302 118.338 118.700 -0.099 0.000 2.312 35 N HA 0.390 5.131 4.740 0.001 0.000 0.296 35 N C -1.196 174.261 175.510 -0.087 0.000 1.193 35 N CA -0.450 52.556 53.050 -0.073 0.000 0.773 35 N CB 1.898 40.330 38.487 -0.091 0.000 1.435 35 N HN 0.256 nan 8.380 nan 0.000 0.484 36 T N 1.106 115.650 114.554 -0.017 0.000 2.792 36 T HA 0.637 4.988 4.350 0.001 0.000 0.280 36 T C 0.109 174.816 174.700 0.011 0.000 0.990 36 T CA -0.557 61.520 62.100 -0.038 0.000 0.960 36 T CB 0.471 69.392 68.868 0.089 0.000 0.939 36 T HN 0.474 nan 8.240 nan 0.000 0.439 37 I N -0.049 120.443 120.570 -0.131 0.000 2.740 37 I HA 0.887 5.058 4.170 0.001 0.000 0.303 37 I C -1.674 174.333 176.117 -0.182 0.000 1.044 37 I CA -1.182 60.142 61.300 0.040 0.000 1.064 37 I CB 1.810 39.897 38.000 0.144 0.000 1.249 37 I HN 0.398 nan 8.210 nan 0.000 0.433 38 F N 4.992 125.041 119.950 0.166 0.000 2.565 38 F HA 0.590 5.118 4.527 0.002 0.000 0.313 38 F C -0.364 175.514 175.800 0.130 0.000 1.091 38 F CA -0.695 57.397 58.000 0.152 0.000 0.915 38 F CB 2.150 41.231 39.000 0.135 0.000 1.208 38 F HN 0.416 nan 8.300 nan 0.000 0.453 39 I N 2.481 123.219 120.570 0.280 0.000 2.359 39 I HA 0.530 4.701 4.170 0.001 0.000 0.294 39 I C -0.279 175.936 176.117 0.163 0.000 0.987 39 I CA -0.026 61.373 61.300 0.166 0.000 1.225 39 I CB 1.142 39.198 38.000 0.093 0.000 1.366 39 I HN 0.768 nan 8.210 nan 0.000 0.466 40 T N 4.202 118.802 114.554 0.077 0.000 2.932 40 T HA 0.689 5.040 4.350 0.001 0.000 0.289 40 T C -0.661 174.034 174.700 -0.008 0.000 1.039 40 T CA -0.612 61.460 62.100 -0.047 0.000 1.024 40 T CB 1.655 70.394 68.868 -0.214 0.000 1.090 40 T HN 0.445 nan 8.240 nan 0.000 0.496 41 F N -1.088 118.729 119.950 -0.220 0.000 2.599 41 F HA 0.953 5.480 4.527 0.001 0.000 0.311 41 F C -0.116 175.591 175.800 -0.155 0.000 1.076 41 F CA -0.735 57.121 58.000 -0.240 0.000 0.937 41 F CB 1.577 40.222 39.000 -0.590 0.000 1.282 41 F HN 1.059 nan 8.300 nan 0.000 0.460 42 G N 1.043 109.918 108.800 0.126 0.000 2.489 42 G HA2 0.510 4.471 3.960 0.001 0.000 0.305 42 G HA3 0.510 4.471 3.960 0.001 0.000 0.305 42 G C -1.163 173.841 174.900 0.174 0.000 1.311 42 G CA -0.794 44.343 45.100 0.061 0.000 0.813 42 G HN 1.180 nan 8.290 nan 0.000 0.480 43 R N -1.246 119.325 120.500 0.118 0.000 2.233 43 R HA -0.173 4.168 4.340 0.001 0.000 0.355 43 R C 1.004 177.308 176.300 0.006 0.000 1.099 43 R CA 1.122 57.263 56.100 0.068 0.000 0.867 43 R CB -1.331 28.867 30.300 -0.171 0.000 2.603 43 R HN 1.360 nan 8.270 nan 0.000 0.487 44 S N 1.728 117.445 115.700 0.027 0.000 2.503 44 S HA -0.028 4.443 4.470 0.001 0.000 0.217 44 S C 0.641 175.204 174.600 -0.062 0.000 0.999 44 S CA 0.353 58.555 58.200 0.004 0.000 0.914 44 S CB 0.219 63.439 63.200 0.033 0.000 0.782 44 S HN 0.658 nan 8.310 nan 0.000 0.520 45 E N 3.083 123.239 120.200 -0.073 0.000 2.316 45 E HA 0.263 4.614 4.350 0.001 0.000 0.275 45 E C -2.710 173.758 176.600 -0.220 0.000 1.029 45 E CA -2.508 53.833 56.400 -0.098 0.000 0.871 45 E CB 0.518 30.199 29.700 -0.031 0.000 1.022 45 E HN 0.139 nan 8.360 nan 0.000 0.418 46 P HA -0.099 nan 4.420 nan 0.000 0.267 46 P C -0.411 176.803 177.300 -0.143 0.000 1.200 46 P CA 0.231 63.227 63.100 -0.175 0.000 0.772 46 P CB 0.367 32.015 31.700 -0.087 0.000 0.855 47 W N 1.694 122.988 121.300 -0.011 0.000 2.409 47 W HA -0.086 4.575 4.660 0.001 0.000 0.299 47 W C 1.084 177.621 176.519 0.030 0.000 1.203 47 W CA 1.195 58.571 57.345 0.051 0.000 1.298 47 W CB -0.036 29.530 29.460 0.177 0.000 1.127 47 W HN 0.428 nan 8.180 nan 0.000 0.528 48 S N -3.292 112.502 115.700 0.158 0.000 2.694 48 S HA 0.244 4.715 4.470 0.001 0.000 0.273 48 S C 0.231 174.796 174.600 -0.059 0.000 1.180 48 S CA -0.314 57.921 58.200 0.059 0.000 0.864 48 S CB 1.019 64.282 63.200 0.105 0.000 1.198 48 S HN -0.162 nan 8.310 nan 0.000 0.499 49 S N 0.499 116.170 115.700 -0.048 0.000 2.496 49 S HA 0.126 4.597 4.470 0.001 0.000 0.224 49 S C 1.237 175.766 174.600 -0.119 0.000 0.996 49 S CA 0.727 58.887 58.200 -0.067 0.000 0.927 49 S CB -0.741 62.442 63.200 -0.029 0.000 0.774 49 S HN 0.706 nan 8.310 nan 0.000 0.524 50 N N 1.243 119.842 118.700 -0.168 0.000 2.280 50 N HA -0.014 4.727 4.740 0.001 0.000 0.192 50 N C 1.474 176.642 175.510 -0.571 0.000 1.109 50 N CA 0.085 53.009 53.050 -0.210 0.000 0.855 50 N CB 0.220 38.685 38.487 -0.037 0.000 0.974 50 N HN 0.548 nan 8.380 nan 0.000 0.482 51 E N -0.283 119.388 120.200 -0.882 0.000 2.267 51 E HA -0.183 4.167 4.350 0.001 0.000 0.197 51 E C 0.732 177.015 176.600 -0.529 0.000 0.998 51 E CA 1.208 56.784 56.400 -1.373 0.000 0.830 51 E CB -0.313 28.985 29.700 -0.671 0.000 0.751 51 E HN 0.413 nan 8.360 nan 0.000 0.491 52 N N 0.420 118.954 118.700 -0.278 0.000 2.353 52 N HA 0.007 4.748 4.740 0.001 0.000 0.185 52 N C 0.137 175.617 175.510 -0.050 0.000 1.098 52 N CA -0.171 52.811 53.050 -0.113 0.000 0.872 52 N CB 0.352 38.788 38.487 -0.085 0.000 0.970 52 N HN 0.230 nan 8.380 nan 0.000 0.467 53 E N 1.295 121.468 120.200 -0.046 0.000 2.345 53 E HA 0.138 4.489 4.350 0.001 0.000 0.259 53 E C -0.145 176.500 176.600 0.074 0.000 1.117 53 E CA -0.669 55.743 56.400 0.019 0.000 0.913 53 E CB 1.088 30.805 29.700 0.028 0.000 1.057 53 E HN -0.074 nan 8.360 nan 0.000 0.432 54 V N 0.575 120.525 119.914 0.059 0.000 2.715 54 V HA 0.435 4.556 4.120 0.001 0.000 0.299 54 V C 1.014 177.154 176.094 0.077 0.000 1.054 54 V CA 0.370 62.706 62.300 0.061 0.000 1.077 54 V CB 0.428 32.273 31.823 0.037 0.000 0.972 54 V HN 0.994 nan 8.190 nan 0.000 0.484 55 G N 2.789 111.629 108.800 0.066 0.000 2.199 55 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 55 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 55 G C -0.078 174.845 174.900 0.039 0.000 0.982 55 G CA 0.390 45.513 45.100 0.038 0.000 0.632 55 G HN 1.544 nan 8.290 nan 0.000 0.529 56 F N 2.033 121.963 119.950 -0.034 0.000 2.545 56 F HA 0.496 5.024 4.527 0.001 0.000 0.348 56 F C 0.405 176.152 175.800 -0.088 0.000 1.163 56 F CA 0.325 58.295 58.000 -0.049 0.000 1.331 56 F CB 0.831 39.814 39.000 -0.028 0.000 1.138 56 F HN 0.786 nan 8.300 nan 0.000 0.602 57 A N 7.152 129.126 122.820 -1.409 0.000 2.437 57 A HA 0.582 4.902 4.320 0.001 0.000 0.293 57 A C -2.788 173.943 177.584 -1.422 0.000 1.038 57 A CA -1.358 50.052 52.037 -1.044 0.000 0.708 57 A CB 0.907 19.562 19.000 -0.575 0.000 1.251 57 A HN 0.544 nan 8.150 nan 0.000 0.409 58 P HA 0.417 nan 4.420 nan 0.000 0.274 58 P C -2.556 174.245 177.300 -0.833 0.000 1.256 58 P CA -0.948 61.484 63.100 -1.113 0.000 0.795 58 P CB -0.038 30.679 31.700 -1.639 0.000 1.038 59 P HA 0.149 nan 4.420 nan 0.000 0.274 59 P C -0.555 176.519 177.300 -0.377 0.000 1.246 59 P CA -0.115 62.756 63.100 -0.382 0.000 0.795 59 P CB 0.324 31.894 31.700 -0.216 0.000 1.006 60 Y N 0.415 120.573 120.300 -0.238 0.000 2.411 60 Y HA 0.172 4.723 4.550 0.001 0.000 0.333 60 Y C -1.239 174.572 175.900 -0.148 0.000 1.186 60 Y CA -1.020 56.966 58.100 -0.189 0.000 1.381 60 Y CB -0.842 37.531 38.460 -0.145 0.000 1.273 60 Y HN 0.335 nan 8.280 nan 0.000 0.546 61 P HA 0.055 nan 4.420 nan 0.000 0.271 61 P C -0.940 176.377 177.300 0.028 0.000 1.233 61 P CA -0.079 63.026 63.100 0.009 0.000 0.789 61 P CB 0.498 32.184 31.700 -0.023 0.000 0.951 62 T N 1.047 115.615 114.554 0.022 0.000 2.756 62 T HA 0.158 4.509 4.350 0.001 0.000 0.290 62 T C -0.363 174.341 174.700 0.008 0.000 0.985 62 T CA -0.195 61.913 62.100 0.013 0.000 0.955 62 T CB 0.161 69.040 68.868 0.019 0.000 0.930 62 T HN 0.293 nan 8.240 nan 0.000 0.451 63 D N 3.519 123.915 120.400 -0.007 0.000 2.508 63 D HA 0.308 4.949 4.640 0.001 0.000 0.224 63 D C -0.072 176.226 176.300 -0.004 0.000 1.171 63 D CA -0.038 53.957 54.000 -0.008 0.000 1.006 63 D CB -0.320 40.466 40.800 -0.024 0.000 1.073 63 D HN 0.562 nan 8.370 nan 0.000 0.513 64 S N 0.164 115.867 115.700 0.005 0.000 2.636 64 S HA 0.205 4.676 4.470 0.001 0.000 0.268 64 S C 0.816 175.415 174.600 -0.001 0.000 1.159 64 S CA -0.619 57.581 58.200 -0.000 0.000 0.815 64 S CB 0.861 64.060 63.200 -0.002 0.000 1.130 64 S HN -0.081 nan 8.310 nan 0.000 0.471 65 V N 1.260 121.163 119.914 -0.018 0.000 2.392 65 V HA -0.121 4.000 4.120 0.001 0.000 0.249 65 V C 2.359 178.424 176.094 -0.047 0.000 1.059 65 V CA 1.870 64.141 62.300 -0.049 0.000 1.051 65 V CB -0.863 30.922 31.823 -0.064 0.000 0.658 65 V HN 0.766 nan 8.190 nan 0.000 0.455 66 L N 0.801 122.014 121.223 -0.016 0.000 2.046 66 L HA -0.089 4.252 4.340 0.001 0.000 0.208 66 L C 2.470 179.362 176.870 0.036 0.000 1.077 66 L CA 2.520 57.364 54.840 0.007 0.000 0.747 66 L CB -1.641 40.428 42.059 0.016 0.000 0.896 66 L HN 0.412 nan 8.230 nan 0.000 0.432 67 G N -1.045 107.776 108.800 0.036 0.000 2.418 67 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 67 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 67 G C 1.696 176.648 174.900 0.086 0.000 1.158 67 G CA 0.988 46.121 45.100 0.055 0.000 0.771 67 G HN 0.311 nan 8.290 nan 0.000 0.545 68 V N 0.983 120.948 119.914 0.085 0.000 2.295 68 V HA -0.191 3.930 4.120 0.001 0.000 0.246 68 V C 3.155 179.408 176.094 0.264 0.000 1.049 68 V CA 2.361 64.763 62.300 0.169 0.000 1.024 68 V CB -1.027 30.873 31.823 0.128 0.000 0.648 68 V HN 0.382 nan 8.190 nan 0.000 0.447 69 T N -0.694 113.921 114.554 0.101 0.000 2.759 69 T HA -0.174 4.177 4.350 0.001 0.000 0.269 69 T C 0.887 175.771 174.700 0.307 0.000 1.042 69 T CA 1.565 63.764 62.100 0.166 0.000 1.140 69 T CB -0.322 68.555 68.868 0.014 0.000 0.864 69 T HN 0.684 nan 8.240 nan 0.000 0.455 73 T N 0.396 115.156 114.554 0.343 0.000 2.684 73 T HA -0.154 4.197 4.350 0.001 0.000 0.267 73 T C 0.456 175.196 174.700 0.066 0.000 1.036 73 T CA 1.830 64.042 62.100 0.187 0.000 1.148 73 T CB -0.484 68.493 68.868 0.181 0.000 0.863 73 T HN -0.039 nan 8.240 nan 0.000 0.436 78 T N -2.379 112.170 114.554 -0.009 0.000 2.933 78 T HA 0.807 5.158 4.350 0.001 0.000 0.305 78 T C -0.635 174.411 174.700 0.577 0.000 1.092 78 T CA -0.272 61.951 62.100 0.206 0.000 1.008 78 T CB 1.427 70.366 68.868 0.119 0.000 1.102 78 T HN 2.090 nan 8.240 nan 0.000 0.469 79 V N -0.208 120.042 119.914 0.559 0.000 2.638 79 V HA 0.722 4.843 4.120 0.001 0.000 0.306 79 V C -0.205 176.118 176.094 0.382 0.000 1.052 79 V CA -1.227 61.402 62.300 0.549 0.000 0.885 79 V CB 1.688 33.763 31.823 0.420 0.000 0.999 79 V HN 1.230 nan 8.190 nan 0.000 0.424 80 K N 3.270 123.768 120.400 0.163 0.000 2.401 80 K HA 0.491 4.812 4.320 0.001 0.000 0.278 80 K C -0.591 175.898 176.600 -0.185 0.000 1.018 80 K CA -0.340 55.676 56.287 -0.452 0.000 0.981 80 K CB 1.199 33.417 32.500 -0.469 0.000 0.933 80 K HN 0.758 nan 8.250 nan 0.000 0.477 81 V N 6.298 126.081 119.914 -0.220 0.000 2.465 81 V HA 0.233 4.354 4.120 0.001 0.000 0.279 81 V C 0.254 176.281 176.094 -0.112 0.000 1.045 81 V CA -0.635 61.631 62.300 -0.058 0.000 0.938 81 V CB 0.898 32.759 31.823 0.064 0.000 0.986 81 V HN 0.658 nan 8.190 nan 0.000 0.467 82 L N 6.879 128.061 121.223 -0.069 0.000 2.344 82 L HA 0.435 4.776 4.340 0.001 0.000 0.272 82 L C -0.943 175.854 176.870 -0.122 0.000 1.035 82 L CA -1.679 53.103 54.840 -0.098 0.000 0.807 82 L CB 1.840 43.873 42.059 -0.044 0.000 1.237 82 L HN 0.424 nan 8.230 nan 0.000 0.442 83 P HA -0.122 nan 4.420 nan 0.000 0.218 83 P C 0.705 177.997 177.300 -0.014 0.000 1.148 83 P CA 0.750 63.702 63.100 -0.248 0.000 0.822 83 P CB -0.023 31.392 31.700 -0.473 0.000 0.784 87 D N 2.063 122.535 120.400 0.121 0.000 2.481 87 D HA 0.653 5.294 4.640 0.001 0.000 0.244 87 D C -0.253 175.859 176.300 -0.313 0.000 1.057 87 D CA -0.226 53.739 54.000 -0.059 0.000 0.848 87 D CB 2.674 43.422 40.800 -0.086 0.000 1.388 87 D HN 0.596 nan 8.370 nan 0.000 0.475 88 A N 1.230 123.496 122.820 -0.923 0.000 2.328 88 A HA 0.606 4.927 4.320 0.001 0.000 0.284 88 A C 0.160 177.437 177.584 -0.512 0.000 1.160 88 A CA -0.384 51.114 52.037 -0.899 0.000 0.818 88 A CB 0.378 18.474 19.000 -1.507 0.000 1.087 88 A HN 0.429 nan 8.150 nan 0.000 0.504 89 V N 0.835 120.561 119.914 -0.313 0.000 3.102 89 V HA 0.905 5.025 4.120 0.001 0.000 0.312 89 V C -0.467 175.603 176.094 -0.040 0.000 1.135 89 V CA -0.819 61.384 62.300 -0.162 0.000 1.022 89 V CB 1.533 33.239 31.823 -0.195 0.000 1.056 89 V HN 1.192 nan 8.190 nan 0.000 0.436 90 I N -1.771 118.879 120.570 0.133 0.000 2.969 90 I HA 0.777 4.948 4.170 0.001 0.000 0.307 90 I C -2.855 173.464 176.117 0.336 0.000 1.149 90 I CA -2.644 58.779 61.300 0.204 0.000 1.008 90 I CB 2.575 40.652 38.000 0.127 0.000 1.232 90 I HN 0.497 nan 8.210 nan 0.000 0.435 91 P HA 0.024 nan 4.420 nan 0.000 0.265 91 P C -1.093 176.253 177.300 0.076 0.000 1.193 91 P CA 0.027 63.170 63.100 0.071 0.000 0.765 91 P CB 0.688 32.400 31.700 0.021 0.000 0.823 92 R N 3.274 123.783 120.500 0.015 0.000 2.254 92 R HA 0.356 4.697 4.340 0.001 0.000 0.318 92 R C -0.217 176.097 176.300 0.023 0.000 1.031 92 R CA -0.631 55.510 56.100 0.068 0.000 0.905 92 R CB 0.515 30.875 30.300 0.101 0.000 1.050 92 R HN 0.394 nan 8.270 nan 0.000 0.456 93 R N 3.187 123.732 120.500 0.075 0.000 2.521 93 R HA 0.216 4.557 4.340 0.001 0.000 0.295 93 R C -1.601 174.777 176.300 0.129 0.000 1.183 93 R CA -0.544 55.610 56.100 0.089 0.000 0.957 93 R CB 0.922 31.304 30.300 0.138 0.000 1.171 93 R HN 0.585 nan 8.270 nan 0.000 0.494 94 D N 3.050 123.523 120.400 0.123 0.000 2.308 94 D HA 0.064 4.705 4.640 0.001 0.000 0.251 94 D C -0.803 175.636 176.300 0.233 0.000 1.127 94 D CA 0.030 54.135 54.000 0.174 0.000 0.876 94 D CB 0.523 41.457 40.800 0.223 0.000 1.176 94 D HN 0.393 nan 8.370 nan 0.000 0.446 95 W N 2.323 123.674 121.300 0.085 0.000 2.210 95 W HA 0.354 5.015 4.660 0.002 0.000 0.330 95 W C 1.398 178.004 176.519 0.146 0.000 1.334 95 W CA 0.735 58.156 57.345 0.127 0.000 1.227 95 W CB 0.590 30.001 29.460 -0.083 0.000 1.178 95 W HN 0.635 nan 8.180 nan 0.000 0.560 96 G N 3.701 112.190 108.800 -0.518 0.000 2.168 96 G HA2 -0.360 3.600 3.960 0.001 0.000 0.263 96 G HA3 -0.360 3.600 3.960 0.001 0.000 0.263 96 G C 0.117 174.603 174.900 -0.690 0.000 0.977 96 G CA 0.219 44.971 45.100 -0.580 0.000 0.659 96 G HN 0.651 nan 8.290 nan 0.000 0.533 97 D N 1.528 121.498 120.400 -0.716 0.000 2.498 97 D HA 0.349 4.989 4.640 0.001 0.000 0.229 97 D C 2.064 177.979 176.300 -0.642 0.000 1.188 97 D CA 0.612 54.054 54.000 -0.931 0.000 1.028 97 D CB -0.133 40.417 40.800 -0.416 0.000 1.087 97 D HN 0.356 nan 8.370 nan 0.000 0.510 98 T N 0.206 114.371 114.554 -0.649 0.000 3.139 98 T HA -0.081 4.270 4.350 0.001 0.000 0.267 98 T C 1.608 176.072 174.700 -0.393 0.000 1.164 98 T CA 0.460 62.281 62.100 -0.465 0.000 1.075 98 T CB -0.058 68.615 68.868 -0.324 0.000 0.904 98 T HN 0.285 nan 8.240 nan 0.000 0.540 99 R N -0.481 119.715 120.500 -0.506 0.000 2.153 99 R HA 0.158 4.499 4.340 0.001 0.000 0.218 99 R C -0.080 175.807 176.300 -0.687 0.000 1.072 99 R CA 0.660 56.389 56.100 -0.618 0.000 0.990 99 R CB -0.024 29.779 30.300 -0.830 0.000 0.889 99 R HN 0.468 nan 8.270 nan 0.000 0.452 100 Y N -0.196 119.978 120.300 -0.209 0.000 2.621 100 Y HA 0.392 4.943 4.550 0.001 0.000 0.334 100 Y C -2.095 173.680 175.900 -0.208 0.000 1.074 100 Y CA -3.561 54.434 58.100 -0.174 0.000 1.149 100 Y CB 0.036 38.405 38.460 -0.151 0.000 1.302 100 Y HN -0.244 nan 8.280 nan 0.000 0.501 101 P HA 0.055 nan 4.420 nan 0.000 0.269 101 P C -0.884 176.317 177.300 -0.166 0.000 1.215 101 P CA 0.247 63.293 63.100 -0.089 0.000 0.780 101 P CB 0.316 31.980 31.700 -0.058 0.000 0.898 102 D N 0.667 120.933 120.400 -0.223 0.000 2.735 102 D HA -0.136 4.505 4.640 0.001 0.000 0.235 102 D C -1.323 174.664 176.300 -0.521 0.000 1.175 102 D CA 0.345 54.146 54.000 -0.332 0.000 0.683 102 D CB -0.878 39.750 40.800 -0.286 0.000 1.008 102 D HN 0.398 nan 8.370 nan 0.000 0.416 103 P HA -0.148 nan 4.420 nan 0.000 0.226 103 P C 0.686 177.262 177.300 -1.208 0.000 1.153 103 P CA 1.208 63.746 63.100 -0.936 0.000 0.777 103 P CB 0.083 31.050 31.700 -1.221 0.000 0.794 104 Y N -1.572 118.309 120.300 -0.698 0.000 2.626 104 Y HA 0.301 4.851 4.550 0.001 0.000 0.248 104 Y C 0.550 176.004 175.900 -0.743 0.000 1.147 104 Y CA -0.325 57.348 58.100 -0.712 0.000 1.219 104 Y CB -0.149 38.048 38.460 -0.437 0.000 1.279 104 Y HN -0.240 nan 8.280 nan 0.000 0.541 105 T N 2.294 116.327 114.554 -0.868 0.000 2.786 105 T HA 0.601 4.952 4.350 0.001 0.000 0.283 105 T C -0.906 173.313 174.700 -0.803 0.000 0.992 105 T CA -0.257 61.524 62.100 -0.533 0.000 0.954 105 T CB 0.626 69.362 68.868 -0.220 0.000 0.934 105 T HN -0.137 nan 8.240 nan 0.000 0.440 106 F N 0.982 121.106 119.950 0.290 0.000 2.640 106 F HA 0.695 5.223 4.527 0.002 0.000 0.324 106 F C 0.545 176.486 175.800 0.235 0.000 1.077 106 F CA -1.456 56.703 58.000 0.265 0.000 0.965 106 F CB 1.714 40.919 39.000 0.340 0.000 1.351 106 F HN 0.165 nan 8.300 nan 0.000 0.487 107 R N 0.428 121.144 120.500 0.360 0.000 2.832 107 R HA 0.638 4.979 4.340 0.001 0.000 0.271 107 R C -1.000 175.399 176.300 0.167 0.000 0.996 107 R CA -1.164 55.066 56.100 0.217 0.000 0.977 107 R CB 2.161 32.555 30.300 0.158 0.000 1.168 107 R HN 0.521 nan 8.270 nan 0.000 0.482 108 I N 2.828 123.461 120.570 0.105 0.000 2.845 108 I HA -0.243 3.928 4.170 0.001 0.000 0.296 108 I C 0.518 176.684 176.117 0.081 0.000 1.216 108 I CA 0.874 62.206 61.300 0.052 0.000 1.438 108 I CB 0.083 38.104 38.000 0.034 0.000 1.342 108 I HN 0.762 nan 8.210 nan 0.000 0.577 109 N N 2.147 120.893 118.700 0.076 0.000 2.984 109 N HA -0.158 4.583 4.740 0.001 0.000 0.227 109 N C -0.361 175.232 175.510 0.139 0.000 0.903 109 N CA 0.736 53.848 53.050 0.103 0.000 0.995 109 N CB -1.113 37.428 38.487 0.091 0.000 1.065 109 N HN 0.615 nan 8.380 nan 0.000 0.585 110 D N 1.062 121.561 120.400 0.166 0.000 2.424 110 D HA 0.278 4.919 4.640 0.001 0.000 0.244 110 D C 0.774 177.215 176.300 0.235 0.000 1.134 110 D CA 0.274 54.403 54.000 0.214 0.000 0.881 110 D CB 0.657 41.640 40.800 0.305 0.000 1.191 110 D HN 0.217 nan 8.370 nan 0.000 0.445 111 I N 2.579 123.277 120.570 0.213 0.000 2.321 111 I HA 0.199 4.370 4.170 0.001 0.000 0.291 111 I C 0.163 176.400 176.117 0.200 0.000 0.998 111 I CA -0.862 60.568 61.300 0.216 0.000 1.227 111 I CB 1.259 39.369 38.000 0.184 0.000 1.368 111 I HN 0.068 nan 8.210 nan 0.000 0.466 112 V N 4.916 124.950 119.914 0.200 0.000 2.815 112 V HA 0.689 4.810 4.120 0.001 0.000 0.314 112 V C -0.429 175.734 176.094 0.116 0.000 1.064 112 V CA -0.638 61.736 62.300 0.124 0.000 0.952 112 V CB 2.019 33.824 31.823 -0.030 0.000 1.020 112 V HN 0.363 nan 8.190 nan 0.000 0.439 113 V N 2.105 122.080 119.914 0.102 0.000 2.483 113 V HA 0.643 4.763 4.120 0.001 0.000 0.295 113 V C 0.038 176.168 176.094 0.059 0.000 1.035 113 V CA -0.124 62.222 62.300 0.076 0.000 0.896 113 V CB 1.305 33.154 31.823 0.043 0.000 0.986 113 V HN 1.207 nan 8.190 nan 0.000 0.447 114 C N 2.672 122.003 119.300 0.051 0.000 3.044 114 C HA 0.591 5.052 4.460 0.001 0.000 0.315 114 C C 0.885 175.842 174.990 -0.055 0.000 1.320 114 C CA -0.775 58.233 59.018 -0.017 0.000 1.582 114 C CB 1.364 29.056 27.740 -0.080 0.000 2.039 114 C HN 1.029 nan 8.230 nan 0.000 0.466 115 N N 0.261 118.896 118.700 -0.109 0.000 2.754 115 N HA -0.165 4.576 4.740 0.001 0.000 0.248 115 N C 0.715 176.099 175.510 -0.210 0.000 1.093 115 N CA 1.039 54.029 53.050 -0.100 0.000 0.699 115 N CB -0.811 37.687 38.487 0.018 0.000 1.016 115 N HN 0.895 nan 8.380 nan 0.000 0.552 116 S N -2.701 112.717 115.700 -0.470 0.000 2.578 116 S HA 0.735 5.206 4.470 0.001 0.000 0.228 116 S C 0.456 174.696 174.600 -0.600 0.000 1.022 116 S CA 0.397 58.048 58.200 -0.915 0.000 0.967 116 S CB 1.073 63.387 63.200 -1.477 0.000 0.914 116 S HN 0.789 nan 8.310 nan 0.000 0.515 117 A N 1.156 123.640 122.820 -0.560 0.000 2.566 117 A HA 0.722 5.043 4.320 0.001 0.000 0.290 117 A C -2.727 174.529 177.584 -0.547 0.000 1.071 117 A CA -1.164 50.501 52.037 -0.621 0.000 0.658 117 A CB -0.125 18.219 19.000 -1.094 0.000 1.285 117 A HN -0.026 nan 8.150 nan 0.000 0.427 118 P HA -0.167 nan 4.420 nan 0.000 0.216 118 P C 1.047 178.279 177.300 -0.113 0.000 1.150 118 P CA 2.193 65.187 63.100 -0.176 0.000 0.843 118 P CB -0.272 31.385 31.700 -0.071 0.000 0.787 119 Y N -2.958 117.370 120.300 0.047 0.000 2.639 119 Y HA 0.105 4.656 4.550 0.002 0.000 0.297 119 Y C 1.670 177.688 175.900 0.196 0.000 1.151 119 Y CA 0.416 58.586 58.100 0.116 0.000 1.335 119 Y CB -1.126 37.386 38.460 0.087 0.000 0.994 119 Y HN -0.098 nan 8.280 nan 0.000 0.548 120 N N 0.702 119.360 118.700 -0.070 0.000 2.317 120 N HA 0.236 4.977 4.740 0.001 0.000 0.199 120 N C 0.233 175.677 175.510 -0.111 0.000 1.145 120 N CA 0.544 53.592 53.050 -0.004 0.000 0.882 120 N CB 0.239 38.623 38.487 -0.172 0.000 1.113 120 N HN 0.305 nan 8.380 nan 0.000 0.486 121 A N 0.682 123.421 122.820 -0.135 0.000 2.591 121 A HA 0.135 4.456 4.320 0.001 0.000 0.244 121 A C 1.265 178.788 177.584 -0.102 0.000 1.031 121 A CA 1.285 53.257 52.037 -0.108 0.000 0.767 121 A CB -0.119 18.830 19.000 -0.086 0.000 0.942 121 A HN 0.455 nan 8.150 nan 0.000 0.514 122 T N -0.855 113.643 114.554 -0.094 0.000 3.048 122 T HA 0.306 4.657 4.350 0.001 0.000 0.254 122 T C 0.236 174.899 174.700 -0.063 0.000 0.942 122 T CA 0.547 62.586 62.100 -0.102 0.000 0.931 122 T CB 0.033 68.818 68.868 -0.139 0.000 1.220 122 T HN 0.711 nan 8.240 nan 0.000 0.503 123 E N 0.697 120.875 120.200 -0.037 0.000 2.317 123 E HA 0.493 4.844 4.350 0.001 0.000 0.270 123 E C 0.496 177.091 176.600 -0.008 0.000 0.899 123 E CA -0.181 56.206 56.400 -0.021 0.000 0.814 123 E CB 1.902 31.594 29.700 -0.013 0.000 1.296 123 E HN 0.053 nan 8.360 nan 0.000 0.404 124 S N 2.435 118.128 115.700 -0.012 0.000 2.359 124 S HA -0.110 4.360 4.470 0.001 0.000 0.224 124 S C 1.572 176.173 174.600 0.002 0.000 1.035 124 S CA 1.901 60.097 58.200 -0.005 0.000 1.018 124 S CB -0.189 63.006 63.200 -0.009 0.000 0.876 124 S HN 0.643 nan 8.310 nan 0.000 0.448 125 G N 0.174 108.972 108.800 -0.002 0.000 3.155 125 G HA2 0.517 4.478 3.960 0.001 0.000 0.213 125 G HA3 0.517 4.478 3.960 0.001 0.000 0.213 125 G C 0.015 174.916 174.900 0.003 0.000 1.196 125 G CA 0.462 45.561 45.100 -0.002 0.000 0.846 125 G HN 0.714 nan 8.290 nan 0.000 0.516 126 A N -1.137 121.692 122.820 0.016 0.000 2.479 126 A HA 0.873 5.193 4.320 0.001 0.000 0.296 126 A C 0.578 178.197 177.584 0.058 0.000 1.121 126 A CA -0.029 52.026 52.037 0.029 0.000 0.743 126 A CB 1.032 20.053 19.000 0.034 0.000 1.323 126 A HN 0.447 nan 8.150 nan 0.000 0.415 127 G N -0.768 108.066 108.800 0.058 0.000 2.494 127 G HA2 0.433 4.393 3.960 0.001 0.000 0.270 127 G HA3 0.433 4.393 3.960 0.001 0.000 0.270 127 G C -0.630 174.416 174.900 0.242 0.000 1.423 127 G CA -0.612 44.543 45.100 0.092 0.000 1.055 127 G HN 0.581 nan 8.290 nan 0.000 0.536 128 W N -0.120 121.160 121.300 -0.033 0.000 2.210 128 W HA 0.457 5.118 4.660 0.002 0.000 0.330 128 W C 0.092 176.568 176.519 -0.073 0.000 1.334 128 W CA -0.455 56.867 57.345 -0.039 0.000 1.227 128 W CB -0.248 29.190 29.460 -0.037 0.000 1.178 128 W HN 0.025 nan 8.180 nan 0.000 0.560 129 L N 3.853 125.173 121.223 0.161 0.000 2.305 129 L HA 0.457 4.798 4.340 0.001 0.000 0.284 129 L C -0.342 176.465 176.870 -0.107 0.000 1.013 129 L CA -1.103 53.760 54.840 0.038 0.000 0.819 129 L CB 1.113 43.289 42.059 0.196 0.000 1.227 129 L HN -0.072 nan 8.230 nan 0.000 0.417 130 V N 3.614 123.244 119.914 -0.473 0.000 2.394 130 V HA 0.432 4.553 4.120 0.001 0.000 0.282 130 V C -0.639 175.132 176.094 -0.538 0.000 1.031 130 V CA -0.488 61.549 62.300 -0.439 0.000 0.881 130 V CB 1.026 32.413 31.823 -0.726 0.000 0.982 130 V HN 0.452 nan 8.190 nan 0.000 0.451 131 Y N 3.063 123.334 120.300 -0.049 0.000 2.598 131 Y HA 0.759 5.309 4.550 0.002 0.000 0.340 131 Y C 0.189 176.213 175.900 0.207 0.000 1.038 131 Y CA -1.076 57.068 58.100 0.074 0.000 1.100 131 Y CB 1.974 40.456 38.460 0.035 0.000 1.281 131 Y HN 0.514 nan 8.280 nan 0.000 0.488 132 R N 0.574 121.356 120.500 0.471 0.000 2.599 132 R HA 0.600 4.941 4.340 0.001 0.000 0.295 132 R C -1.577 174.968 176.300 0.407 0.000 0.963 132 R CA -0.566 55.763 56.100 0.381 0.000 0.883 132 R CB 1.348 31.790 30.300 0.236 0.000 1.171 132 R HN 0.902 nan 8.270 nan 0.000 0.450 133 C N 6.221 125.647 119.300 0.209 0.000 2.576 133 C HA 0.273 4.733 4.460 0.001 0.000 0.401 133 C C 1.295 176.227 174.990 -0.097 0.000 1.314 133 C CA -0.397 58.480 59.018 -0.235 0.000 1.855 133 C CB -0.949 26.585 27.740 -0.343 0.000 2.537 133 C HN 0.968 nan 8.230 nan 0.000 0.578 134 L N 3.014 124.155 121.223 -0.137 0.000 2.357 134 L HA 0.342 4.683 4.340 0.001 0.000 0.211 134 L C 0.477 177.292 176.870 -0.090 0.000 1.075 134 L CA 0.705 55.512 54.840 -0.054 0.000 0.830 134 L CB -0.130 41.928 42.059 -0.003 0.000 0.996 134 L HN 0.655 nan 8.230 nan 0.000 0.467 135 D N -1.259 119.043 120.400 -0.164 0.000 2.599 135 D HA 0.503 5.143 4.640 0.001 0.000 0.252 135 D C -1.200 174.945 176.300 -0.259 0.000 1.232 135 D CA -0.224 53.679 54.000 -0.162 0.000 0.819 135 D CB 2.694 43.418 40.800 -0.127 0.000 1.401 135 D HN -0.156 nan 8.370 nan 0.000 0.429 136 V N -1.762 117.990 119.914 -0.269 0.000 3.160 136 V HA 0.815 4.936 4.120 0.001 0.000 0.310 136 V C -2.748 173.153 176.094 -0.322 0.000 1.181 136 V CA -2.284 59.725 62.300 -0.485 0.000 1.047 136 V CB 1.485 33.140 31.823 -0.281 0.000 1.068 136 V HN 0.408 nan 8.190 nan 0.000 0.441 137 P HA 0.214 nan 4.420 nan 0.000 0.268 137 P C -0.348 176.980 177.300 0.047 0.000 1.208 137 P CA 0.311 63.349 63.100 -0.103 0.000 0.777 137 P CB 0.374 32.046 31.700 -0.048 0.000 0.875 138 D N -1.323 119.090 120.400 0.022 0.000 2.310 138 D HA -0.064 4.576 4.640 0.001 0.000 0.212 138 D C 0.488 176.948 176.300 0.267 0.000 0.965 138 D CA 1.166 55.174 54.000 0.013 0.000 0.879 138 D CB -0.363 40.411 40.800 -0.043 0.000 0.921 138 D HN 0.421 nan 8.370 nan 0.000 0.510 139 T N -1.599 113.134 114.554 0.298 0.000 2.806 139 T HA 0.676 5.027 4.350 0.001 0.000 0.290 139 T C 0.387 175.262 174.700 0.292 0.000 0.966 139 T CA -0.440 61.848 62.100 0.313 0.000 1.060 139 T CB 1.895 70.847 68.868 0.140 0.000 0.927 139 T HN 0.094 nan 8.240 nan 0.000 0.485 143 S N 3.135 118.858 115.700 0.037 0.000 2.400 143 S HA -0.057 4.414 4.470 0.001 0.000 0.232 143 S C 0.690 175.306 174.600 0.025 0.000 1.025 143 S CA 1.166 59.378 58.200 0.019 0.000 0.993 143 S CB -0.218 63.003 63.200 0.035 0.000 0.808 143 S HN 0.680 nan 8.310 nan 0.000 0.478 144 I N 2.720 123.320 120.570 0.049 0.000 2.269 144 I HA 0.342 4.513 4.170 0.001 0.000 0.293 144 I C 1.655 177.797 176.117 0.042 0.000 1.106 144 I CA -0.681 60.646 61.300 0.044 0.000 1.248 144 I CB -0.570 37.463 38.000 0.055 0.000 1.444 144 I HN 0.246 nan 8.210 nan 0.000 0.497 145 A N 5.371 128.205 122.820 0.022 0.000 1.958 145 A HA -0.245 4.076 4.320 0.001 0.000 0.221 145 A C 2.310 179.910 177.584 0.026 0.000 1.178 145 A CA 2.419 54.464 52.037 0.015 0.000 0.642 145 A CB -0.539 18.463 19.000 0.003 0.000 0.816 145 A HN 0.752 nan 8.150 nan 0.000 0.453 146 S N -0.746 114.971 115.700 0.029 0.000 2.442 146 S HA 0.055 4.526 4.470 0.001 0.000 0.236 146 S C 0.680 175.306 174.600 0.044 0.000 1.007 146 S CA 0.561 58.779 58.200 0.030 0.000 0.965 146 S CB -0.700 62.515 63.200 0.025 0.000 0.773 146 S HN 0.408 nan 8.310 nan 0.000 0.504 147 L N 1.831 123.091 121.223 0.062 0.000 2.334 147 L HA 0.414 4.755 4.340 0.001 0.000 0.277 147 L C 1.378 178.327 176.870 0.132 0.000 1.075 147 L CA -0.090 54.803 54.840 0.088 0.000 0.804 147 L CB 1.528 43.647 42.059 0.099 0.000 1.174 147 L HN 0.314 nan 8.230 nan 0.000 0.438 148 T N -4.004 110.634 114.554 0.140 0.000 2.958 148 T HA 0.052 4.403 4.350 0.001 0.000 0.256 148 T C 0.295 175.159 174.700 0.273 0.000 0.983 148 T CA -0.301 61.915 62.100 0.193 0.000 0.924 148 T CB 0.314 69.250 68.868 0.113 0.000 1.136 148 T HN 0.529 nan 8.240 nan 0.000 0.506 149 D N 1.616 122.095 120.400 0.132 0.000 2.225 149 D HA 0.185 4.826 4.640 0.001 0.000 0.248 149 D C 0.993 177.123 176.300 -0.283 0.000 1.096 149 D CA -0.296 53.687 54.000 -0.028 0.000 0.863 149 D CB 1.929 42.698 40.800 -0.051 0.000 1.156 149 D HN 0.176 nan 8.370 nan 0.000 0.450 150 K N 3.715 123.619 120.400 -0.826 0.000 2.001 150 K HA -0.211 4.110 4.320 0.001 0.000 0.214 150 K C 0.941 177.140 176.600 -0.669 0.000 1.050 150 K CA 1.648 57.040 56.287 -1.490 0.000 0.934 150 K CB 0.046 31.593 32.500 -1.589 0.000 0.718 150 K HN 0.477 nan 8.250 nan 0.000 0.443 151 D N 0.412 120.556 120.400 -0.427 0.000 2.104 151 D HA -0.219 4.422 4.640 0.001 0.000 0.194 151 D C 1.930 178.134 176.300 -0.161 0.000 0.994 151 D CA 1.424 55.276 54.000 -0.248 0.000 0.830 151 D CB -0.239 40.453 40.800 -0.179 0.000 0.959 151 D HN 0.497 nan 8.370 nan 0.000 0.452 152 E N 0.311 120.431 120.200 -0.133 0.000 2.085 152 E HA -0.210 4.140 4.350 0.001 0.000 0.194 152 E C 2.258 178.837 176.600 -0.035 0.000 0.994 152 E CA 1.203 57.564 56.400 -0.064 0.000 0.801 152 E CB -0.150 29.527 29.700 -0.039 0.000 0.743 152 E HN 0.233 nan 8.360 nan 0.000 0.453 153 c N 0.396 118.976 118.600 -0.033 0.000 2.413 153 c HA -0.138 4.433 4.570 0.001 0.000 0.277 153 c C 2.611 176.722 174.090 0.036 0.000 1.228 153 c CA 0.968 57.332 56.329 0.058 0.000 1.731 153 c CB -1.195 41.440 42.510 0.208 0.000 2.042 153 c HN 0.521 nan 8.230 nan 0.000 0.468 154 L N 1.437 122.647 121.223 -0.022 0.000 2.017 154 L HA -0.167 4.174 4.340 0.001 0.000 0.208 154 L C 2.850 179.715 176.870 -0.010 0.000 1.073 154 L CA 2.362 57.194 54.840 -0.013 0.000 0.745 154 L CB -0.841 41.180 42.059 -0.064 0.000 0.894 154 L HN 0.536 nan 8.230 nan 0.000 0.432 155 K N 0.788 121.171 120.400 -0.028 0.000 2.103 155 K HA -0.172 4.149 4.320 0.001 0.000 0.207 155 K C 1.720 178.319 176.600 -0.002 0.000 1.048 155 K CA 1.540 57.816 56.287 -0.018 0.000 0.930 155 K CB -0.364 32.119 32.500 -0.028 0.000 0.716 155 K HN 0.312 nan 8.250 nan 0.000 0.444 156 L N 0.453 121.679 121.223 0.005 0.000 2.627 156 L HA 0.182 4.523 4.340 0.001 0.000 0.233 156 L C 1.005 177.889 176.870 0.024 0.000 1.144 156 L CA 0.470 55.319 54.840 0.015 0.000 0.892 156 L CB -0.125 41.945 42.059 0.018 0.000 1.039 156 L HN 0.754 nan 8.230 nan 0.000 0.442 157 G N -0.414 108.403 108.800 0.027 0.000 2.175 157 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 157 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 157 G C 0.584 175.513 174.900 0.049 0.000 0.982 157 G CA -0.200 44.921 45.100 0.035 0.000 0.641 157 G HN 0.508 nan 8.290 nan 0.000 0.527 158 G N -0.388 108.449 108.800 0.060 0.000 2.599 158 G HA2 0.522 4.482 3.960 0.001 0.000 0.264 158 G HA3 0.522 4.482 3.960 0.001 0.000 0.264 158 G C -0.200 174.764 174.900 0.106 0.000 1.200 158 G CA -0.317 44.832 45.100 0.082 0.000 0.896 158 G HN 0.226 nan 8.290 nan 0.000 0.536 159 K N 0.052 120.522 120.400 0.116 0.000 2.244 159 K HA 0.193 4.514 4.320 0.001 0.000 0.260 159 K C -1.099 175.618 176.600 0.196 0.000 0.951 159 K CA -0.573 55.793 56.287 0.133 0.000 0.826 159 K CB 2.217 34.767 32.500 0.083 0.000 1.108 159 K HN 0.663 nan 8.250 nan 0.000 0.433 160 W N 3.610 124.910 121.300 -0.000 0.000 2.349 160 W HA 0.243 4.904 4.660 0.001 0.000 0.309 160 W C -1.058 175.459 176.519 -0.004 0.000 1.083 160 W CA -0.354 56.986 57.345 -0.008 0.000 1.224 160 W CB 1.434 30.880 29.460 -0.023 0.000 1.256 160 W HN 0.310 nan 8.180 nan 0.000 0.461 161 T N 8.693 122.971 114.554 -0.460 0.000 2.801 161 T HA 0.225 4.575 4.350 0.001 0.000 0.306 161 T C -2.083 172.298 174.700 -0.531 0.000 1.020 161 T CA -1.005 60.895 62.100 -0.333 0.000 0.948 161 T CB 1.264 69.984 68.868 -0.246 0.000 0.962 161 T HN 0.228 nan 8.240 nan 0.000 0.465 162 P HA 0.242 nan 4.420 nan 0.000 0.272 162 P C 0.269 177.531 177.300 -0.063 0.000 1.230 162 P CA -0.302 62.751 63.100 -0.079 0.000 0.788 162 P CB 1.104 32.844 31.700 0.068 0.000 0.949 163 S N 0.318 116.010 115.700 -0.013 0.000 2.427 163 S HA 0.138 4.608 4.470 0.001 0.000 0.224 163 S C 1.124 175.760 174.600 0.060 0.000 1.047 163 S CA 0.315 58.514 58.200 -0.002 0.000 0.953 163 S CB -0.329 62.872 63.200 0.001 0.000 0.824 163 S HN 0.747 nan 8.310 nan 0.000 0.502 164 A N 2.954 125.839 122.820 0.108 0.000 2.401 164 A HA 0.475 4.796 4.320 0.001 0.000 0.259 164 A C 0.477 178.243 177.584 0.303 0.000 1.103 164 A CA -0.589 51.548 52.037 0.166 0.000 0.789 164 A CB 0.102 19.203 19.000 0.167 0.000 1.035 164 A HN 0.558 nan 8.150 nan 0.000 0.491 165 R N 1.930 122.576 120.500 0.243 0.000 2.528 165 R HA 0.591 4.932 4.340 0.001 0.000 0.271 165 R C 0.484 176.935 176.300 0.252 0.000 1.056 165 R CA -0.026 56.211 56.100 0.228 0.000 1.117 165 R CB 0.622 30.976 30.300 0.090 0.000 1.085 165 R HN 0.537 nan 8.270 nan 0.000 0.530 169 P HA 0.411 nan 4.420 nan 0.000 0.275 169 P C -2.757 173.847 177.300 -1.161 0.000 1.227 169 P CA -1.227 60.688 63.100 -1.975 0.000 0.781 169 P CB -0.596 30.117 31.700 -1.645 0.000 0.906 170 P HA 0.078 nan 4.420 nan 0.000 0.268 170 P C -0.235 176.494 177.300 -0.950 0.000 1.204 170 P CA 0.502 62.874 63.100 -1.214 0.000 0.768 170 P CB 0.301 30.838 31.700 -1.939 0.000 0.842 171 E N 1.778 121.680 120.200 -0.495 0.000 2.369 171 E HA 0.667 5.018 4.350 0.001 0.000 0.270 171 E C 0.030 176.608 176.600 -0.036 0.000 0.909 171 E CA -1.208 55.059 56.400 -0.222 0.000 0.775 171 E CB 1.411 30.993 29.700 -0.195 0.000 1.270 171 E HN 0.554 nan 8.360 nan 0.000 0.445 172 G N 1.321 110.135 108.800 0.023 0.000 2.698 172 G HA2 -0.306 3.655 3.960 0.001 0.000 0.233 172 G HA3 -0.306 3.655 3.960 0.001 0.000 0.233 172 G C 0.093 174.936 174.900 -0.095 0.000 1.352 172 G CA 0.063 45.138 45.100 -0.041 0.000 0.879 172 G HN 0.606 nan 8.290 nan 0.000 0.567 173 R N 0.790 121.143 120.500 -0.245 0.000 2.362 173 R HA 0.440 4.781 4.340 0.001 0.000 0.227 173 R C 1.514 177.801 176.300 -0.021 0.000 0.905 173 R CA 0.896 56.740 56.100 -0.427 0.000 1.067 173 R CB 0.334 30.298 30.300 -0.559 0.000 1.078 173 R HN 2.180 nan 8.270 nan 0.000 0.516 174 G N 2.319 111.142 108.800 0.039 0.000 2.593 174 G HA2 -0.323 3.638 3.960 0.001 0.000 0.237 174 G HA3 -0.323 3.638 3.960 0.001 0.000 0.237 174 G C -0.509 174.425 174.900 0.056 0.000 1.312 174 G CA -0.015 45.139 45.100 0.088 0.000 0.896 174 G HN 0.413 nan 8.290 nan 0.000 0.574 175 D N -0.330 120.112 120.400 0.070 0.000 2.425 175 D HA 0.644 5.285 4.640 0.001 0.000 0.274 175 D C 1.915 178.246 176.300 0.052 0.000 1.242 175 D CA 0.960 54.991 54.000 0.050 0.000 1.060 175 D CB -0.195 40.634 40.800 0.049 0.000 1.112 175 D HN 1.393 nan 8.370 nan 0.000 0.561 176 A N -0.799 122.046 122.820 0.040 0.000 1.948 176 A HA -0.265 4.056 4.320 0.001 0.000 0.220 176 A C 1.958 179.569 177.584 0.045 0.000 1.177 176 A CA 2.214 54.273 52.037 0.038 0.000 0.636 176 A CB -1.032 17.985 19.000 0.028 0.000 0.815 176 A HN 0.761 nan 8.150 nan 0.000 0.449 177 E N -1.594 118.636 120.200 0.049 0.000 2.489 177 E HA 0.269 4.620 4.350 0.001 0.000 0.193 177 E C 1.011 177.663 176.600 0.088 0.000 1.057 177 E CA 0.558 56.989 56.400 0.052 0.000 0.866 177 E CB -0.202 29.523 29.700 0.042 0.000 0.916 177 E HN 0.741 nan 8.360 nan 0.000 0.500 178 G N 0.892 109.759 108.800 0.112 0.000 2.141 178 G HA2 -0.232 3.729 3.960 0.001 0.000 0.242 178 G HA3 -0.232 3.729 3.960 0.001 0.000 0.242 178 G C 0.250 175.273 174.900 0.205 0.000 0.982 178 G CA 0.422 45.629 45.100 0.179 0.000 0.662 178 G HN 0.289 nan 8.290 nan 0.000 0.527 179 T N 0.858 115.504 114.554 0.154 0.000 2.869 179 T HA 0.611 4.962 4.350 0.001 0.000 0.295 179 T C 0.452 175.253 174.700 0.168 0.000 0.987 179 T CA 0.337 62.533 62.100 0.161 0.000 1.109 179 T CB 1.238 70.172 68.868 0.110 0.000 0.932 179 T HN 0.373 nan 8.240 nan 0.000 0.518 180 I N 2.824 123.522 120.570 0.212 0.000 2.468 180 I HA 0.304 4.475 4.170 0.001 0.000 0.285 180 I C -0.138 176.109 176.117 0.216 0.000 1.039 180 I CA -0.603 60.815 61.300 0.196 0.000 1.074 180 I CB 1.990 40.117 38.000 0.212 0.000 1.228 180 I HN 0.566 nan 8.210 nan 0.000 0.436 181 E N 7.530 127.821 120.200 0.152 0.000 2.376 181 E HA 0.226 4.577 4.350 0.001 0.000 0.236 181 E C -1.727 174.954 176.600 0.134 0.000 0.962 181 E CA -1.482 55.008 56.400 0.150 0.000 0.768 181 E CB 1.266 31.026 29.700 0.100 0.000 1.236 181 E HN 0.469 nan 8.360 nan 0.000 0.431 182 P HA -0.114 nan 4.420 nan 0.000 0.225 182 P C 0.904 178.273 177.300 0.116 0.000 1.148 182 P CA 1.156 64.330 63.100 0.124 0.000 0.779 182 P CB 0.335 32.123 31.700 0.147 0.000 0.780 183 G N 1.272 110.151 108.800 0.133 0.000 2.175 183 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 183 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 183 G C 0.293 175.270 174.900 0.129 0.000 0.982 183 G CA 0.317 45.481 45.100 0.107 0.000 0.641 183 G HN 0.531 nan 8.290 nan 0.000 0.527 184 D N -0.329 120.187 120.400 0.194 0.000 2.342 184 D HA 0.435 5.076 4.640 0.001 0.000 0.221 184 D C 1.755 178.211 176.300 0.261 0.000 1.101 184 D CA 0.526 54.667 54.000 0.235 0.000 0.837 184 D CB -0.296 40.683 40.800 0.298 0.000 0.938 184 D HN 1.532 nan 8.370 nan 0.000 0.508 185 G N -0.795 108.110 108.800 0.175 0.000 2.213 185 G HA2 -0.267 3.694 3.960 0.001 0.000 0.236 185 G HA3 -0.267 3.694 3.960 0.001 0.000 0.236 185 G C -0.277 174.605 174.900 -0.031 0.000 0.991 185 G CA -0.223 44.911 45.100 0.055 0.000 0.629 185 G HN 0.344 nan 8.290 nan 0.000 0.517 186 Y N 0.090 120.437 120.300 0.078 0.000 2.334 186 Y HA 0.620 5.171 4.550 0.001 0.000 0.328 186 Y C 0.507 176.358 175.900 -0.080 0.000 1.130 186 Y CA -0.747 57.334 58.100 -0.031 0.000 1.163 186 Y CB 2.092 40.609 38.460 0.096 0.000 1.207 186 Y HN 0.096 nan 8.280 nan 0.000 0.471 187 V N 2.606 122.435 119.914 -0.143 0.000 2.656 187 V HA 0.421 4.542 4.120 0.001 0.000 0.307 187 V C -1.174 174.788 176.094 -0.219 0.000 1.051 187 V CA -1.224 61.042 62.300 -0.055 0.000 0.893 187 V CB 1.308 33.116 31.823 -0.024 0.000 0.999 187 V HN 0.723 nan 8.190 nan 0.000 0.426 188 W N 1.275 122.653 121.300 0.129 0.000 2.902 188 W HA 0.696 5.357 4.660 0.001 0.000 0.346 188 W C -0.183 176.447 176.519 0.186 0.000 1.139 188 W CA -0.615 56.818 57.345 0.147 0.000 1.139 188 W CB 1.392 30.907 29.460 0.092 0.000 1.439 188 W HN 0.499 nan 8.180 nan 0.000 0.558 189 E N 1.572 122.072 120.200 0.499 0.000 2.191 189 E HA 0.189 4.539 4.350 0.001 0.000 0.263 189 E C -1.593 175.260 176.600 0.422 0.000 0.881 189 E CA -0.969 55.656 56.400 0.374 0.000 0.757 189 E CB 1.198 31.044 29.700 0.243 0.000 1.147 189 E HN 0.488 nan 8.360 nan 0.000 0.414 190 Y N 5.420 125.885 120.300 0.274 0.000 2.442 190 Y HA 0.119 4.669 4.550 0.001 0.000 0.330 190 Y C -0.089 175.824 175.900 0.022 0.000 1.129 190 Y CA 0.342 58.451 58.100 0.016 0.000 1.365 190 Y CB 0.570 39.035 38.460 0.009 0.000 1.233 190 Y HN 0.638 nan 8.280 nan 0.000 0.529 191 L N 5.809 126.524 121.223 -0.848 0.000 2.488 191 L HA 0.291 4.632 4.340 0.001 0.000 0.186 191 L C -0.357 176.298 176.870 -0.357 0.000 1.124 191 L CA 0.121 54.741 54.840 -0.366 0.000 0.838 191 L CB 0.052 42.144 42.059 0.054 0.000 1.107 191 L HN 0.704 nan 8.230 nan 0.000 0.494 192 F N -1.982 117.515 119.950 -0.754 0.000 3.052 192 F HA 0.577 5.105 4.527 0.001 0.000 0.323 192 F C -1.083 174.698 175.800 -0.031 0.000 1.178 192 F CA -1.112 56.753 58.000 -0.226 0.000 0.892 192 F CB 1.592 40.621 39.000 0.048 0.000 1.416 192 F HN -0.217 nan 8.300 nan 0.000 0.488 193 E N 1.274 121.652 120.200 0.296 0.000 2.248 193 E HA 0.574 4.924 4.350 0.001 0.000 0.267 193 E C -1.743 174.999 176.600 0.238 0.000 0.877 193 E CA -0.867 55.632 56.400 0.164 0.000 0.759 193 E CB 2.172 32.017 29.700 0.241 0.000 1.182 193 E HN 0.689 nan 8.360 nan 0.000 0.418 194 I N 6.248 126.858 120.570 0.066 0.000 2.321 194 I HA 0.312 4.483 4.170 0.001 0.000 0.291 194 I C -1.988 173.987 176.117 -0.237 0.000 0.998 194 I CA -2.234 59.065 61.300 -0.003 0.000 1.227 194 I CB 1.336 39.312 38.000 -0.041 0.000 1.368 194 I HN 0.366 nan 8.210 nan 0.000 0.466 195 P HA 0.182 nan 4.420 nan 0.000 0.272 195 P C -2.383 174.715 177.300 -0.336 0.000 1.223 195 P CA -1.368 61.507 63.100 -0.375 0.000 0.784 195 P CB 0.527 31.922 31.700 -0.509 0.000 0.923 196 P HA -0.247 nan 4.420 nan 0.000 0.214 196 P C 1.374 178.556 177.300 -0.198 0.000 1.169 196 P CA 1.959 64.938 63.100 -0.203 0.000 0.908 196 P CB -0.354 31.274 31.700 -0.120 0.000 0.791 197 D N -0.767 119.533 120.400 -0.168 0.000 2.190 197 D HA -0.128 4.513 4.640 0.001 0.000 0.200 197 D C 1.657 177.879 176.300 -0.130 0.000 0.992 197 D CA 1.369 55.294 54.000 -0.125 0.000 0.854 197 D CB -0.865 39.873 40.800 -0.104 0.000 0.936 197 D HN 0.096 nan 8.370 nan 0.000 0.462 198 V N 1.351 121.147 119.914 -0.195 0.000 2.374 198 V HA -0.176 3.945 4.120 0.001 0.000 0.241 198 V C 3.027 178.971 176.094 -0.249 0.000 1.034 198 V CA 1.664 63.867 62.300 -0.162 0.000 1.037 198 V CB -0.371 31.367 31.823 -0.142 0.000 0.682 198 V HN 0.385 nan 8.190 nan 0.000 0.463 199 S N 0.477 115.891 115.700 -0.476 0.000 2.368 199 S HA -0.167 4.304 4.470 0.001 0.000 0.225 199 S C 1.988 176.309 174.600 -0.466 0.000 1.030 199 S CA 1.699 59.377 58.200 -0.870 0.000 0.999 199 S CB -0.678 61.430 63.200 -1.821 0.000 0.844 199 S HN 0.496 nan 8.310 nan 0.000 0.459 200 I N 2.424 122.841 120.570 -0.256 0.000 2.202 200 I HA -0.132 4.039 4.170 0.001 0.000 0.242 200 I C 2.176 178.281 176.117 -0.020 0.000 1.091 200 I CA 1.276 62.532 61.300 -0.073 0.000 1.368 200 I CB -0.333 37.641 38.000 -0.044 0.000 1.058 200 I HN 0.375 nan 8.210 nan 0.000 0.410 201 N N 0.192 118.874 118.700 -0.031 0.000 2.368 201 N HA 0.081 4.822 4.740 0.001 0.000 0.178 201 N C 1.496 177.030 175.510 0.040 0.000 1.076 201 N CA 0.453 53.517 53.050 0.022 0.000 0.889 201 N CB 0.408 38.914 38.487 0.033 0.000 1.040 201 N HN 0.385 nan 8.380 nan 0.000 0.463 202 R N -0.642 119.864 120.500 0.009 0.000 2.394 202 R HA 0.314 4.655 4.340 0.001 0.000 0.220 202 R C 0.126 176.454 176.300 0.047 0.000 0.887 202 R CA -0.045 56.077 56.100 0.036 0.000 1.034 202 R CB 0.597 30.920 30.300 0.038 0.000 1.179 202 R HN -0.013 nan 8.270 nan 0.000 0.561 203 C N 1.774 121.085 119.300 0.018 0.000 2.398 203 C HA 0.507 4.968 4.460 0.001 0.000 0.364 203 C C 1.157 176.256 174.990 0.182 0.000 1.219 203 C CA -0.487 58.590 59.018 0.098 0.000 2.312 203 C CB 1.284 29.026 27.740 0.003 0.000 2.428 203 C HN 0.445 nan 8.230 nan 0.000 0.564 204 T N -0.950 113.752 114.554 0.246 0.000 2.807 204 T HA 0.318 4.668 4.350 0.001 0.000 0.277 204 T C 0.732 175.570 174.700 0.230 0.000 1.006 204 T CA -0.397 61.839 62.100 0.227 0.000 1.006 204 T CB 0.758 69.756 68.868 0.217 0.000 1.274 204 T HN 0.720 nan 8.240 nan 0.000 0.569 205 N N -0.012 118.789 118.700 0.169 0.000 2.453 205 N HA -0.123 4.618 4.740 0.001 0.000 0.183 205 N C 1.290 176.825 175.510 0.041 0.000 1.041 205 N CA 1.208 54.340 53.050 0.136 0.000 0.900 205 N CB -0.276 38.290 38.487 0.131 0.000 0.961 205 N HN 0.858 nan 8.380 nan 0.000 0.443 206 E N -1.974 118.212 120.200 -0.023 0.000 2.473 206 E HA 0.060 4.411 4.350 0.001 0.000 0.204 206 E C -0.630 175.735 176.600 -0.392 0.000 0.994 206 E CA -0.223 56.023 56.400 -0.257 0.000 0.945 206 E CB 0.026 29.483 29.700 -0.405 0.000 0.990 206 E HN 0.385 nan 8.360 nan 0.000 0.493 207 Y N 0.966 121.328 120.300 0.102 0.000 2.524 207 Y HA 0.492 5.043 4.550 0.001 0.000 0.347 207 Y C -0.189 175.803 175.900 0.152 0.000 1.005 207 Y CA -1.423 56.739 58.100 0.104 0.000 1.025 207 Y CB 1.993 40.498 38.460 0.075 0.000 1.275 207 Y HN -0.030 nan 8.280 nan 0.000 0.460 208 I N -0.710 120.063 120.570 0.338 0.000 2.740 208 I HA 0.769 4.940 4.170 0.001 0.000 0.303 208 I C -1.203 175.033 176.117 0.198 0.000 1.044 208 I CA -1.318 60.155 61.300 0.288 0.000 1.064 208 I CB 1.766 39.965 38.000 0.332 0.000 1.249 208 I HN 0.211 nan 8.210 nan 0.000 0.433 209 V N 4.918 124.927 119.914 0.157 0.000 2.583 209 V HA 0.291 4.412 4.120 0.001 0.000 0.287 209 V C 0.191 176.304 176.094 0.032 0.000 1.051 209 V CA -0.426 61.899 62.300 0.042 0.000 1.010 209 V CB 1.447 33.313 31.823 0.071 0.000 0.988 209 V HN 0.530 nan 8.190 nan 0.000 0.478 210 V N 7.415 127.148 119.914 -0.301 0.000 2.417 210 V HA 0.380 4.500 4.120 0.001 0.000 0.291 210 V C -2.082 173.444 176.094 -0.946 0.000 1.024 210 V CA -1.834 60.101 62.300 -0.609 0.000 0.861 210 V CB 1.975 33.468 31.823 -0.550 0.000 0.985 210 V HN 0.774 nan 8.190 nan 0.000 0.436 211 P HA -0.001 nan 4.420 nan 0.000 0.268 211 P C -0.553 176.185 177.300 -0.938 0.000 1.205 211 P CA -0.239 62.017 63.100 -1.406 0.000 0.771 211 P CB 0.590 30.889 31.700 -2.334 0.000 0.858 212 W N 3.547 124.482 121.300 -0.609 0.000 2.158 212 W HA 0.118 4.779 4.660 0.001 0.000 0.339 212 W C -1.150 175.153 176.519 -0.360 0.000 1.294 212 W CA -1.589 55.471 57.345 -0.475 0.000 1.231 212 W CB -0.800 28.378 29.460 -0.470 0.000 1.143 212 W HN 0.468 nan 8.180 nan 0.000 0.571 213 P HA -0.295 nan 4.420 nan 0.000 0.216 213 P C 1.346 178.649 177.300 0.004 0.000 1.157 213 P CA 1.869 64.995 63.100 0.044 0.000 0.880 213 P CB 0.310 32.098 31.700 0.147 0.000 0.791 214 E N -0.428 119.792 120.200 0.034 0.000 2.106 214 E HA -0.188 4.163 4.350 0.001 0.000 0.192 214 E C 1.969 178.539 176.600 -0.050 0.000 0.984 214 E CA 1.282 57.677 56.400 -0.009 0.000 0.806 214 E CB -0.613 29.101 29.700 0.023 0.000 0.750 214 E HN 0.455 nan 8.360 nan 0.000 0.458 215 E N -0.174 120.018 120.200 -0.014 0.000 2.152 215 E HA -0.175 4.176 4.350 0.001 0.000 0.192 215 E C 2.043 178.599 176.600 -0.072 0.000 0.983 215 E CA 0.798 57.202 56.400 0.006 0.000 0.818 215 E CB -0.365 29.395 29.700 0.100 0.000 0.758 215 E HN 0.191 nan 8.360 nan 0.000 0.467 216 L N 1.820 122.896 121.223 -0.244 0.000 2.056 216 L HA -0.105 4.236 4.340 0.001 0.000 0.207 216 L C 2.460 179.117 176.870 -0.356 0.000 1.078 216 L CA 1.968 56.612 54.840 -0.326 0.000 0.749 216 L CB -0.461 41.318 42.059 -0.467 0.000 0.901 216 L HN 0.060 nan 8.230 nan 0.000 0.433 217 K N -0.629 119.440 120.400 -0.553 0.000 2.097 217 K HA -0.240 4.081 4.320 0.001 0.000 0.205 217 K C 2.106 178.413 176.600 -0.489 0.000 1.050 217 K CA 1.659 57.361 56.287 -0.975 0.000 0.938 217 K CB -0.125 31.908 32.500 -0.778 0.000 0.718 217 K HN 0.521 nan 8.250 nan 0.000 0.442 218 E N -0.144 119.908 120.200 -0.246 0.000 2.152 218 E HA -0.160 4.191 4.350 0.001 0.000 0.192 218 E C -0.198 176.358 176.600 -0.072 0.000 0.983 218 E CA 0.981 57.304 56.400 -0.128 0.000 0.818 218 E CB 0.319 29.985 29.700 -0.058 0.000 0.758 218 E HN 0.135 nan 8.360 nan 0.000 0.467 219 D N -1.067 119.322 120.400 -0.017 0.000 2.714 219 D HA 0.159 4.800 4.640 0.001 0.000 0.264 219 D C -2.249 174.143 176.300 0.152 0.000 1.231 219 D CA -1.861 52.171 54.000 0.055 0.000 0.802 219 D CB 1.141 41.989 40.800 0.080 0.000 1.319 219 D HN -0.093 nan 8.370 nan 0.000 0.528 220 P HA -0.098 nan 4.420 nan 0.000 0.215 220 P C 1.309 178.782 177.300 0.289 0.000 1.153 220 P CA 1.242 64.486 63.100 0.241 0.000 0.853 220 P CB 0.345 32.161 31.700 0.194 0.000 0.788 221 T N -0.700 113.955 114.554 0.168 0.000 2.833 221 T HA -0.158 4.193 4.350 0.001 0.000 0.269 221 T C 1.838 176.591 174.700 0.088 0.000 1.054 221 T CA 1.122 63.299 62.100 0.128 0.000 1.135 221 T CB -0.491 68.416 68.868 0.064 0.000 0.869 221 T HN 0.155 nan 8.240 nan 0.000 0.466 222 R N -0.261 120.261 120.500 0.036 0.000 2.152 222 R HA -0.086 4.255 4.340 0.001 0.000 0.232 222 R C 0.816 176.935 176.300 -0.302 0.000 1.117 222 R CA 1.191 57.188 56.100 -0.173 0.000 0.981 222 R CB -0.109 30.029 30.300 -0.270 0.000 0.870 222 R HN 0.472 nan 8.270 nan 0.000 0.451 223 W N -0.134 121.231 121.300 0.108 0.000 3.067 223 W HA 0.408 5.068 4.660 0.000 0.000 0.417 223 W C 0.750 177.446 176.519 0.295 0.000 1.029 223 W CA 0.044 57.493 57.345 0.175 0.000 1.992 223 W CB 0.510 30.025 29.460 0.092 0.000 1.122 223 W HN 0.220 nan 8.180 nan 0.000 0.681 224 G N 0.795 109.818 108.800 0.372 0.000 2.341 224 G HA2 -0.411 3.549 3.960 0.001 0.000 0.292 224 G HA3 -0.411 3.549 3.960 0.001 0.000 0.292 224 G C 0.171 175.396 174.900 0.542 0.000 1.021 224 G CA 0.816 46.145 45.100 0.381 0.000 0.905 224 G HN 0.558 nan 8.290 nan 0.000 0.508 225 Y N -0.111 120.391 120.300 0.336 0.000 2.481 225 Y HA 0.149 4.699 4.550 0.001 0.000 0.247 225 Y C 2.383 178.442 175.900 0.265 0.000 1.151 225 Y CA 0.502 58.798 58.100 0.327 0.000 1.238 225 Y CB 0.437 39.086 38.460 0.315 0.000 1.179 225 Y HN 0.475 nan 8.280 nan 0.000 0.524 226 E N -0.557 119.801 120.200 0.265 0.000 2.331 226 E HA -0.230 4.121 4.350 0.001 0.000 0.199 226 E C 0.250 176.913 176.600 0.105 0.000 1.008 226 E CA 1.461 57.956 56.400 0.159 0.000 0.843 226 E CB -0.088 29.681 29.700 0.115 0.000 0.761 226 E HN 0.471 nan 8.360 nan 0.000 0.507 227 D N 1.001 121.454 120.400 0.088 0.000 2.360 227 D HA -0.016 4.625 4.640 0.001 0.000 0.210 227 D C 0.464 176.791 176.300 0.046 0.000 1.047 227 D CA -0.112 53.929 54.000 0.069 0.000 0.854 227 D CB -0.287 40.548 40.800 0.058 0.000 0.936 227 D HN 0.191 nan 8.370 nan 0.000 0.514 228 N N 1.461 120.120 118.700 -0.069 0.000 2.412 228 N HA -0.056 4.685 4.740 0.001 0.000 0.254 228 N C 0.641 176.237 175.510 0.144 0.000 1.232 228 N CA 0.340 53.288 53.050 -0.170 0.000 0.880 228 N CB 0.899 38.880 38.487 -0.843 0.000 1.076 228 N HN 0.076 nan 8.380 nan 0.000 0.458 229 L N 2.391 123.644 121.223 0.050 0.000 2.701 229 L HA 0.046 4.387 4.340 0.001 0.000 0.238 229 L C 2.212 178.907 176.870 -0.291 0.000 1.106 229 L CA 0.048 54.870 54.840 -0.031 0.000 0.898 229 L CB -0.134 41.898 42.059 -0.045 0.000 1.188 229 L HN 0.552 nan 8.230 nan 0.000 0.508 230 T N 0.620 115.074 114.554 -0.166 0.000 3.007 230 T HA -0.127 4.224 4.350 0.001 0.000 0.270 230 T C 1.721 176.253 174.700 -0.281 0.000 1.107 230 T CA 0.998 62.983 62.100 -0.193 0.000 1.118 230 T CB -0.175 68.659 68.868 -0.058 0.000 0.889 230 T HN 0.587 nan 8.240 nan 0.000 0.506 231 W N 1.142 122.260 121.300 -0.303 0.000 2.387 231 W HA -0.139 4.522 4.660 0.002 0.000 0.272 231 W C 1.298 177.619 176.519 -0.330 0.000 1.224 231 W CA 0.426 57.443 57.345 -0.548 0.000 1.210 231 W CB -0.915 27.800 29.460 -1.241 0.000 1.125 231 W HN 0.422 nan 8.180 nan 0.000 0.572 232 Q N 0.773 119.792 119.800 -1.303 0.000 2.297 232 Q HA -0.217 4.124 4.340 0.001 0.000 0.208 232 Q C 1.821 177.528 176.000 -0.488 0.000 0.981 232 Q CA 2.024 57.140 55.803 -1.144 0.000 0.876 232 Q CB -0.136 28.001 28.738 -1.002 0.000 0.921 232 Q HN 0.441 nan 8.270 nan 0.000 0.446 233 Q N -0.472 119.123 119.800 -0.341 0.000 2.532 233 Q HA -0.050 4.290 4.340 0.001 0.000 0.247 233 Q C 0.860 176.784 176.000 -0.127 0.000 0.872 233 Q CA 1.065 56.752 55.803 -0.193 0.000 0.963 233 Q CB 0.564 29.204 28.738 -0.162 0.000 1.159 233 Q HN 0.396 nan 8.270 nan 0.000 0.598 234 D N -0.410 119.920 120.400 -0.116 0.000 2.339 234 D HA -0.014 4.626 4.640 0.001 0.000 0.217 234 D C -0.442 175.854 176.300 -0.007 0.000 1.050 234 D CA 0.195 54.158 54.000 -0.062 0.000 0.856 234 D CB 0.024 40.807 40.800 -0.028 0.000 0.922 234 D HN 0.043 nan 8.370 nan 0.000 0.518 235 D N -0.451 119.944 120.400 -0.009 0.000 2.692 235 D HA -0.296 4.345 4.640 0.001 0.000 0.233 235 D C -0.672 175.780 176.300 0.253 0.000 1.172 235 D CA 0.502 54.571 54.000 0.115 0.000 0.636 235 D CB -1.543 39.365 40.800 0.180 0.000 1.028 235 D HN 0.317 nan 8.370 nan 0.000 0.419 236 F N -3.705 116.399 119.950 0.257 0.000 3.018 236 F HA -0.180 4.348 4.527 0.001 0.000 0.287 236 F C 1.615 177.456 175.800 0.069 0.000 0.813 236 F CA 0.658 58.768 58.000 0.183 0.000 1.209 236 F CB -1.696 37.369 39.000 0.108 0.000 1.321 236 F HN 0.305 nan 8.300 nan 0.000 0.477 237 G N 0.546 109.467 108.800 0.201 0.000 3.401 237 G HA2 0.285 4.246 3.960 0.001 0.000 0.251 237 G HA3 0.285 4.246 3.960 0.001 0.000 0.251 237 G C 1.091 176.085 174.900 0.157 0.000 0.960 237 G CA 0.118 45.361 45.100 0.239 0.000 1.900 237 G HN 0.381 nan 8.290 nan 0.000 0.645 238 L N 1.803 123.019 121.223 -0.012 0.000 2.079 238 L HA -0.115 4.226 4.340 0.001 0.000 0.210 238 L C 2.702 179.475 176.870 -0.162 0.000 1.081 238 L CA 1.863 56.624 54.840 -0.132 0.000 0.752 238 L CB -0.296 41.492 42.059 -0.452 0.000 0.896 238 L HN 0.570 nan 8.230 nan 0.000 0.433 239 I N -3.666 116.770 120.570 -0.224 0.000 2.264 239 I HA -0.313 3.857 4.170 0.001 0.000 0.248 239 I C 2.179 178.179 176.117 -0.195 0.000 1.111 239 I CA 1.696 62.818 61.300 -0.297 0.000 1.382 239 I CB -1.075 36.672 38.000 -0.421 0.000 1.060 239 I HN 0.170 nan 8.210 nan 0.000 0.418 240 Y N 1.526 121.792 120.300 -0.057 0.000 2.220 240 Y HA -0.029 4.522 4.550 0.001 0.000 0.291 240 Y C 2.919 178.819 175.900 -0.000 0.000 1.129 240 Y CA 1.264 59.358 58.100 -0.009 0.000 1.161 240 Y CB -0.399 38.068 38.460 0.012 0.000 0.997 240 Y HN -0.009 nan 8.280 nan 0.000 0.522 241 R N -0.176 120.417 120.500 0.155 0.000 2.083 241 R HA -0.140 4.200 4.340 0.001 0.000 0.237 241 R C 1.843 178.192 176.300 0.081 0.000 1.137 241 R CA 1.995 58.158 56.100 0.105 0.000 0.951 241 R CB -0.729 29.627 30.300 0.093 0.000 0.851 241 R HN 0.361 nan 8.270 nan 0.000 0.434 242 V N -1.486 118.453 119.914 0.041 0.000 3.577 242 V HA 0.186 4.307 4.120 0.001 0.000 0.294 242 V C 0.058 176.175 176.094 0.037 0.000 1.317 242 V CA -0.156 62.174 62.300 0.051 0.000 1.169 242 V CB -0.592 31.260 31.823 0.048 0.000 1.011 242 V HN 0.260 nan 8.190 nan 0.000 0.426 243 K N 0.177 120.595 120.400 0.030 0.000 3.077 243 K HA -0.184 4.137 4.320 0.001 0.000 0.264 243 K C 0.539 177.132 176.600 -0.013 0.000 1.008 243 K CA 0.591 56.894 56.287 0.026 0.000 0.740 243 K CB -1.894 30.644 32.500 0.063 0.000 1.273 243 K HN 0.977 nan 8.250 nan 0.000 0.477 244 A N 1.870 124.638 122.820 -0.087 0.000 2.492 244 A HA 0.263 4.584 4.320 0.001 0.000 0.254 244 A C 0.811 178.328 177.584 -0.113 0.000 1.091 244 A CA 0.364 52.328 52.037 -0.121 0.000 0.768 244 A CB -0.063 18.788 19.000 -0.248 0.000 1.028 244 A HN 0.580 nan 8.150 nan 0.000 0.498 245 N N 0.027 118.710 118.700 -0.028 0.000 2.142 245 N HA 0.148 4.889 4.740 0.001 0.000 0.233 245 N C -0.653 174.965 175.510 0.180 0.000 1.335 245 N CA -0.108 52.974 53.050 0.053 0.000 0.837 245 N CB 0.588 39.129 38.487 0.090 0.000 1.238 245 N HN 0.285 nan 8.380 nan 0.000 0.501 246 T N 0.902 115.508 114.554 0.086 0.000 2.841 246 T HA 0.525 4.876 4.350 0.001 0.000 0.283 246 T C -0.535 174.189 174.700 0.039 0.000 1.000 246 T CA -0.440 61.722 62.100 0.103 0.000 0.977 246 T CB 1.723 70.573 68.868 -0.030 0.000 0.979 246 T HN 0.052 nan 8.240 nan 0.000 0.446 247 I N 2.436 123.107 120.570 0.168 0.000 2.441 247 I HA 0.516 4.687 4.170 0.001 0.000 0.295 247 I C 0.156 176.287 176.117 0.023 0.000 0.994 247 I CA -0.885 60.480 61.300 0.108 0.000 1.144 247 I CB 1.807 39.968 38.000 0.269 0.000 1.314 247 I HN 0.324 nan 8.210 nan 0.000 0.445 248 R N 5.712 126.181 120.500 -0.051 0.000 2.393 248 R HA 0.492 4.832 4.340 0.001 0.000 0.315 248 R C -1.542 174.783 176.300 0.041 0.000 0.952 248 R CA -0.489 55.596 56.100 -0.025 0.000 0.842 248 R CB 0.994 31.222 30.300 -0.121 0.000 1.163 248 R HN 0.279 nan 8.270 nan 0.000 0.450 249 F N 2.606 122.446 119.950 -0.184 0.000 2.375 249 F HA 0.362 4.891 4.527 0.002 0.000 0.333 249 F C 0.567 176.279 175.800 -0.147 0.000 1.104 249 F CA -0.251 57.651 58.000 -0.165 0.000 1.149 249 F CB 1.368 40.213 39.000 -0.258 0.000 1.190 249 F HN 0.301 nan 8.300 nan 0.000 0.533 250 K N 2.280 122.702 120.400 0.037 0.000 2.827 250 K HA 0.606 4.926 4.320 0.001 0.000 0.186 250 K C -1.003 175.416 176.600 -0.301 0.000 1.093 250 K CA -0.288 55.917 56.287 -0.137 0.000 0.993 250 K CB 1.168 33.636 32.500 -0.053 0.000 1.199 250 K HN 0.682 nan 8.250 nan 0.000 0.598 251 A N 1.638 124.271 122.820 -0.310 0.000 2.294 251 A HA 0.739 5.060 4.320 0.001 0.000 0.330 251 A C -1.281 175.985 177.584 -0.530 0.000 1.133 251 A CA -0.387 51.497 52.037 -0.254 0.000 0.836 251 A CB 0.497 19.486 19.000 -0.019 0.000 1.190 251 A HN 0.468 nan 8.150 nan 0.000 0.492 252 Y N -0.268 120.072 120.300 0.067 0.000 2.425 252 Y HA 0.538 5.088 4.550 0.001 0.000 0.344 252 Y C -0.368 175.550 175.900 0.030 0.000 0.969 252 Y CA -0.577 57.548 58.100 0.042 0.000 1.052 252 Y CB 2.030 40.521 38.460 0.052 0.000 1.215 252 Y HN 0.462 nan 8.280 nan 0.000 0.451 253 L N 4.850 126.132 121.223 0.097 0.000 2.295 253 L HA 0.394 4.735 4.340 0.001 0.000 0.281 253 L C -1.151 175.720 176.870 0.001 0.000 1.018 253 L CA -0.793 54.019 54.840 -0.046 0.000 0.841 253 L CB 0.850 42.645 42.059 -0.439 0.000 1.218 253 L HN 0.624 nan 8.230 nan 0.000 0.424 254 D N 1.051 121.520 120.400 0.115 0.000 2.303 254 D HA 0.177 4.818 4.640 0.001 0.000 0.236 254 D C 0.686 176.990 176.300 0.007 0.000 1.068 254 D CA -0.717 53.295 54.000 0.021 0.000 0.830 254 D CB 1.936 42.715 40.800 -0.036 0.000 1.109 254 D HN 0.236 nan 8.370 nan 0.000 0.496 255 S N 1.545 117.227 115.700 -0.030 0.000 2.407 255 S HA -0.216 4.255 4.470 0.001 0.000 0.235 255 S C 1.909 176.459 174.600 -0.084 0.000 1.036 255 S CA 0.987 59.187 58.200 0.000 0.000 1.013 255 S CB -0.306 62.880 63.200 -0.022 0.000 0.820 255 S HN 0.556 nan 8.310 nan 0.000 0.476 256 V N 0.628 120.377 119.914 -0.275 0.000 2.546 256 V HA -0.227 3.894 4.120 0.001 0.000 0.254 256 V C 1.431 177.201 176.094 -0.540 0.000 1.076 256 V CA 1.698 63.737 62.300 -0.435 0.000 1.087 256 V CB -0.544 30.908 31.823 -0.618 0.000 0.674 256 V HN 0.699 nan 8.190 nan 0.000 0.470 257 Y N -1.813 118.287 120.300 -0.333 0.000 2.500 257 Y HA 0.259 4.810 4.550 0.001 0.000 0.270 257 Y C 0.685 176.021 175.900 -0.940 0.000 1.134 257 Y CA -0.084 57.515 58.100 -0.836 0.000 1.293 257 Y CB 0.282 37.869 38.460 -1.455 0.000 1.063 257 Y HN 0.320 nan 8.280 nan 0.000 0.534 258 F N 0.401 120.359 119.950 0.014 0.000 2.564 258 F HA 0.319 4.846 4.527 0.001 0.000 0.329 258 F C -1.785 174.052 175.800 0.062 0.000 1.458 258 F CA -2.671 55.390 58.000 0.102 0.000 1.117 258 F CB 0.431 39.584 39.000 0.255 0.000 1.383 258 F HN -0.157 nan 8.300 nan 0.000 0.571 259 P HA -0.243 nan 4.420 nan 0.000 0.215 259 P C 1.165 178.528 177.300 0.104 0.000 1.163 259 P CA 1.733 64.878 63.100 0.075 0.000 0.894 259 P CB 0.516 32.234 31.700 0.030 0.000 0.791 260 E N -0.212 120.060 120.200 0.120 0.000 2.331 260 E HA -0.083 4.268 4.350 0.001 0.000 0.199 260 E C 1.927 178.605 176.600 0.130 0.000 1.008 260 E CA 1.298 57.764 56.400 0.110 0.000 0.843 260 E CB -1.001 28.762 29.700 0.106 0.000 0.761 260 E HN 0.354 nan 8.360 nan 0.000 0.507 261 A N -0.801 122.131 122.820 0.187 0.000 2.348 261 A HA 0.510 4.831 4.320 0.001 0.000 0.224 261 A C 1.451 179.128 177.584 0.155 0.000 1.227 261 A CA 0.578 52.735 52.037 0.200 0.000 0.885 261 A CB 0.388 19.585 19.000 0.328 0.000 0.933 261 A HN 0.113 nan 8.150 nan 0.000 0.506 262 A N -0.177 122.713 122.820 0.116 0.000 2.616 262 A HA 0.570 4.891 4.320 0.001 0.000 0.294 262 A C 0.124 177.740 177.584 0.053 0.000 1.091 262 A CA -0.326 51.756 52.037 0.076 0.000 0.971 262 A CB -0.193 18.840 19.000 0.055 0.000 1.222 262 A HN 0.302 nan 8.150 nan 0.000 0.521 263 L N 1.010 122.267 121.223 0.055 0.000 2.426 263 L HA 0.228 4.569 4.340 0.001 0.000 0.271 263 L C -2.162 174.726 176.870 0.030 0.000 1.169 263 L CA -1.761 53.102 54.840 0.038 0.000 0.836 263 L CB 0.369 42.450 42.059 0.038 0.000 1.112 263 L HN 0.092 nan 8.230 nan 0.000 0.465 264 P HA -0.049 nan 4.420 nan 0.000 0.261 264 P C 0.695 178.004 177.300 0.015 0.000 1.173 264 P CA 1.071 64.180 63.100 0.015 0.000 0.760 264 P CB 0.488 32.195 31.700 0.010 0.000 0.783 265 G N 2.209 111.016 108.800 0.013 0.000 2.176 265 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 265 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 265 G C 0.193 175.100 174.900 0.012 0.000 0.979 265 G CA 0.103 45.209 45.100 0.009 0.000 0.641 265 G HN 0.819 nan 8.290 nan 0.000 0.530 266 N N -0.256 118.457 118.700 0.021 0.000 2.479 266 N HA 0.392 5.133 4.740 0.001 0.000 0.257 266 N C 0.762 176.284 175.510 0.019 0.000 1.232 266 N CA 0.308 53.376 53.050 0.029 0.000 0.920 266 N CB 0.489 39.007 38.487 0.052 0.000 1.105 266 N HN 0.258 nan 8.380 nan 0.000 0.444 267 K N 1.152 121.558 120.400 0.011 0.000 2.522 267 K HA 0.130 4.450 4.320 0.001 0.000 0.194 267 K C 0.732 177.323 176.600 -0.015 0.000 1.026 267 K CA 0.256 56.536 56.287 -0.012 0.000 1.119 267 K CB -0.684 31.798 32.500 -0.030 0.000 0.856 267 K HN 0.848 nan 8.250 nan 0.000 0.513 268 G N 1.725 110.542 108.800 0.028 0.000 2.741 268 G HA2 -0.278 3.682 3.960 0.001 0.000 0.222 268 G HA3 -0.278 3.682 3.960 0.001 0.000 0.222 268 G C -0.488 174.480 174.900 0.113 0.000 1.364 268 G CA -0.301 44.828 45.100 0.048 0.000 0.866 268 G HN 0.307 nan 8.290 nan 0.000 0.555 269 F N -1.527 118.440 119.950 0.028 0.000 2.561 269 F HA 0.917 5.445 4.527 0.001 0.000 0.321 269 F C 0.875 176.706 175.800 0.051 0.000 1.065 269 F CA -1.383 56.654 58.000 0.062 0.000 0.934 269 F CB 1.901 41.001 39.000 0.166 0.000 1.215 269 F HN 0.474 nan 8.300 nan 0.000 0.471 270 R N 0.127 120.680 120.500 0.088 0.000 2.521 270 R HA 0.262 4.602 4.340 0.001 0.000 0.289 270 R C -0.504 175.980 176.300 0.308 0.000 0.936 270 R CA -0.225 55.929 56.100 0.090 0.000 1.089 270 R CB 0.820 31.060 30.300 -0.101 0.000 1.348 270 R HN 0.706 nan 8.270 nan 0.000 0.536 271 Q N 0.527 120.529 119.800 0.337 0.000 2.387 271 Q HA 0.536 4.876 4.340 0.001 0.000 0.273 271 Q C -1.024 175.158 176.000 0.304 0.000 1.089 271 Q CA -0.793 55.184 55.803 0.290 0.000 0.824 271 Q CB 2.912 31.752 28.738 0.171 0.000 1.367 271 Q HN -0.064 nan 8.270 nan 0.000 0.443 272 I N 1.331 122.035 120.570 0.224 0.000 2.752 272 I HA 0.410 4.580 4.170 0.001 0.000 0.295 272 I C -0.663 175.562 176.117 0.181 0.000 1.219 272 I CA -0.342 61.083 61.300 0.209 0.000 1.030 272 I CB 2.124 40.280 38.000 0.260 0.000 1.259 272 I HN 0.799 nan 8.210 nan 0.000 0.423 273 S N 6.328 122.125 115.700 0.162 0.000 2.607 273 S HA 0.766 5.237 4.470 0.001 0.000 0.273 273 S C -1.554 173.172 174.600 0.209 0.000 1.148 273 S CA -0.750 57.569 58.200 0.199 0.000 0.833 273 S CB 2.608 65.852 63.200 0.074 0.000 1.130 273 S HN 0.309 nan 8.310 nan 0.000 0.470 274 I N 1.940 122.677 120.570 0.279 0.000 2.436 274 I HA 0.506 4.677 4.170 0.001 0.000 0.289 274 I C -0.810 175.472 176.117 0.275 0.000 1.010 274 I CA -0.826 60.631 61.300 0.261 0.000 1.098 274 I CB 1.289 39.476 38.000 0.312 0.000 1.266 274 I HN 0.731 nan 8.210 nan 0.000 0.434 275 I N 5.160 125.896 120.570 0.277 0.000 2.465 275 I HA 0.313 4.484 4.170 0.001 0.000 0.291 275 I C 0.262 176.578 176.117 0.332 0.000 1.014 275 I CA -0.566 60.901 61.300 0.277 0.000 1.093 275 I CB 2.475 40.612 38.000 0.228 0.000 1.267 275 I HN 0.568 nan 8.210 nan 0.000 0.431 276 T N 1.466 116.196 114.554 0.293 0.000 2.829 276 T HA 0.328 4.679 4.350 0.001 0.000 0.282 276 T C 0.305 175.145 174.700 0.233 0.000 0.990 276 T CA -0.643 61.619 62.100 0.270 0.000 1.028 276 T CB 1.045 70.058 68.868 0.242 0.000 0.951 276 T HN 0.645 nan 8.240 nan 0.000 0.460 277 N N 1.283 120.123 118.700 0.233 0.000 2.714 277 N HA -0.102 4.638 4.740 0.001 0.000 0.252 277 N C -2.380 173.223 175.510 0.153 0.000 1.014 277 N CA 0.480 53.642 53.050 0.187 0.000 0.735 277 N CB -1.262 37.297 38.487 0.120 0.000 0.924 277 N HN 0.626 nan 8.380 nan 0.000 0.540 278 P HA 0.172 nan 4.420 nan 0.000 0.272 278 P C 0.492 177.772 177.300 -0.033 0.000 1.240 278 P CA -0.203 62.931 63.100 0.057 0.000 0.791 278 P CB 0.963 32.652 31.700 -0.019 0.000 0.978 279 L N 0.349 121.534 121.223 -0.063 0.000 2.334 279 L HA 0.407 4.748 4.340 0.001 0.000 0.270 279 L C 1.085 177.850 176.870 -0.176 0.000 1.018 279 L CA -0.955 53.829 54.840 -0.093 0.000 0.811 279 L CB 0.894 42.915 42.059 -0.064 0.000 1.271 279 L HN 0.327 nan 8.230 nan 0.000 0.443 280 E N 0.546 120.649 120.200 -0.160 0.000 2.345 280 E HA 0.425 4.775 4.350 0.001 0.000 0.259 280 E C -0.320 176.208 176.600 -0.119 0.000 1.117 280 E CA -0.690 55.600 56.400 -0.184 0.000 0.913 280 E CB 1.178 30.825 29.700 -0.088 0.000 1.057 280 E HN 0.652 nan 8.360 nan 0.000 0.432 281 A N 2.080 124.839 122.820 -0.101 0.000 2.466 281 A HA 0.131 4.451 4.320 0.001 0.000 0.238 281 A C -0.102 177.441 177.584 -0.068 0.000 1.074 281 A CA 0.289 52.276 52.037 -0.083 0.000 0.774 281 A CB 0.297 19.262 19.000 -0.060 0.000 1.015 281 A HN 0.478 nan 8.150 nan 0.000 0.498 282 K N 0.213 120.568 120.400 -0.075 0.000 2.350 282 K HA 0.601 4.922 4.320 0.001 0.000 0.241 282 K C 0.840 177.370 176.600 -0.116 0.000 0.994 282 K CA -0.228 56.016 56.287 -0.072 0.000 0.839 282 K CB 2.024 34.495 32.500 -0.048 0.000 1.244 282 K HN 0.614 nan 8.250 nan 0.000 0.443 283 A N 0.913 123.630 122.820 -0.173 0.000 1.930 283 A HA 0.000 4.321 4.320 0.001 0.000 0.215 283 A C 0.335 177.581 177.584 -0.563 0.000 1.176 283 A CA 1.085 52.896 52.037 -0.377 0.000 0.632 283 A CB -0.200 18.527 19.000 -0.456 0.000 0.819 283 A HN 0.584 nan 8.150 nan 0.000 0.445 284 H N -2.026 117.031 119.070 -0.022 0.000 2.717 284 H HA 0.260 4.817 4.556 0.001 0.000 0.366 284 H C -2.061 173.250 175.328 -0.028 0.000 1.132 284 H CA -1.676 54.358 56.048 -0.023 0.000 1.180 284 H CB 1.514 31.265 29.762 -0.017 0.000 1.678 284 H HN 0.034 nan 8.280 nan 0.000 0.537 285 P HA -0.130 nan 4.420 nan 0.000 0.218 285 P C 0.445 177.760 177.300 0.026 0.000 1.148 285 P CA 1.228 64.342 63.100 0.025 0.000 0.822 285 P CB 0.494 32.201 31.700 0.011 0.000 0.784 286 N N -0.611 118.116 118.700 0.045 0.000 2.398 286 N HA 0.011 4.752 4.740 0.001 0.000 0.188 286 N C 0.114 175.642 175.510 0.031 0.000 1.122 286 N CA 0.134 53.199 53.050 0.024 0.000 0.866 286 N CB -0.372 38.118 38.487 0.007 0.000 0.970 286 N HN 0.113 nan 8.380 nan 0.000 0.462 287 D N 0.865 121.300 120.400 0.059 0.000 2.361 287 D HA 0.103 4.743 4.640 0.001 0.000 0.239 287 D C -2.180 174.134 176.300 0.024 0.000 1.200 287 D CA -1.192 52.841 54.000 0.055 0.000 0.915 287 D CB 0.065 40.908 40.800 0.072 0.000 1.170 287 D HN 0.010 nan 8.370 nan 0.000 0.444 288 P HA 0.032 nan 4.420 nan 0.000 0.266 288 P C -0.354 176.948 177.300 0.003 0.000 1.195 288 P CA -0.115 62.990 63.100 0.009 0.000 0.768 288 P CB 0.432 32.138 31.700 0.010 0.000 0.838 289 N N 1.482 120.181 118.700 -0.000 0.000 2.492 289 N HA 0.126 4.867 4.740 0.001 0.000 0.262 289 N C -0.678 174.831 175.510 -0.002 0.000 1.202 289 N CA 0.186 53.233 53.050 -0.006 0.000 0.926 289 N CB 0.273 38.757 38.487 -0.005 0.000 1.078 289 N HN 0.061 nan 8.380 nan 0.000 0.454 290 V N 2.486 122.396 119.914 -0.008 0.000 2.407 290 V HA 0.152 4.273 4.120 0.001 0.000 0.291 290 V C 0.133 176.228 176.094 0.001 0.000 1.018 290 V CA -1.023 61.279 62.300 0.002 0.000 0.842 290 V CB 1.381 33.206 31.823 0.003 0.000 0.996 290 V HN 0.604 nan 8.190 nan 0.000 0.426 291 K N 4.908 125.321 120.400 0.021 0.000 2.416 291 K HA 0.527 4.847 4.320 0.001 0.000 0.283 291 K C 0.140 176.779 176.600 0.065 0.000 1.037 291 K CA 0.322 56.632 56.287 0.039 0.000 0.995 291 K CB 0.995 33.528 32.500 0.055 0.000 0.938 291 K HN 0.746 nan 8.250 nan 0.000 0.475 292 A N 4.529 127.374 122.820 0.041 0.000 2.491 292 A HA 0.117 4.437 4.320 0.001 0.000 0.261 292 A C -0.149 177.666 177.584 0.385 0.000 1.101 292 A CA -0.212 51.873 52.037 0.080 0.000 0.772 292 A CB -0.187 18.577 19.000 -0.394 0.000 1.043 292 A HN 0.959 nan 8.150 nan 0.000 0.501 293 E N 1.615 122.060 120.200 0.409 0.000 2.676 293 E HA 0.049 4.399 4.350 0.001 0.000 0.222 293 E C -0.258 176.491 176.600 0.249 0.000 0.968 293 E CA -0.427 56.163 56.400 0.317 0.000 1.090 293 E CB 0.479 30.267 29.700 0.146 0.000 1.066 293 E HN 0.519 nan 8.360 nan 0.000 0.496 294 K N 1.389 121.949 120.400 0.267 0.000 2.168 294 K HA 0.079 4.400 4.320 0.001 0.000 0.258 294 K C 0.581 177.138 176.600 -0.072 0.000 1.010 294 K CA -0.106 56.101 56.287 -0.134 0.000 0.929 294 K CB 0.634 32.757 32.500 -0.628 0.000 0.998 294 K HN -0.095 nan 8.250 nan 0.000 0.479 295 D N 0.136 120.417 120.400 -0.199 0.000 2.218 295 D HA -0.108 4.533 4.640 0.001 0.000 0.204 295 D C 0.386 176.764 176.300 0.129 0.000 0.976 295 D CA 1.531 55.500 54.000 -0.052 0.000 0.853 295 D CB -0.122 40.637 40.800 -0.068 0.000 0.939 295 D HN 0.570 nan 8.370 nan 0.000 0.481 296 Y N -3.076 117.158 120.300 -0.111 0.000 2.624 296 Y HA 0.559 5.110 4.550 0.001 0.000 0.334 296 Y C -1.756 174.027 175.900 -0.196 0.000 1.155 296 Y CA -1.602 56.532 58.100 0.057 0.000 1.046 296 Y CB 0.563 39.031 38.460 0.013 0.000 1.316 296 Y HN -0.268 nan 8.280 nan 0.000 0.457 297 Y N 0.743 121.266 120.300 0.370 0.000 2.534 297 Y HA 0.347 4.897 4.550 0.001 0.000 0.345 297 Y C -0.941 175.139 175.900 0.301 0.000 1.031 297 Y CA -1.180 57.028 58.100 0.181 0.000 1.022 297 Y CB 1.894 40.349 38.460 -0.009 0.000 1.292 297 Y HN 0.796 nan 8.280 nan 0.000 0.459 298 D N 3.305 123.936 120.400 0.385 0.000 2.264 298 D HA 0.220 4.860 4.640 0.001 0.000 0.250 298 D C -2.059 174.358 176.300 0.195 0.000 1.113 298 D CA -2.246 51.928 54.000 0.291 0.000 0.871 298 D CB 2.044 42.969 40.800 0.208 0.000 1.167 298 D HN 0.203 nan 8.370 nan 0.000 0.447 299 P HA -0.158 nan 4.420 nan 0.000 0.217 299 P C 0.681 178.056 177.300 0.125 0.000 1.148 299 P CA 1.245 64.391 63.100 0.077 0.000 0.834 299 P CB 0.235 31.940 31.700 0.009 0.000 0.783 300 E N -0.932 119.324 120.200 0.093 0.000 2.338 300 E HA -0.133 4.217 4.350 0.001 0.000 0.197 300 E C 0.768 177.397 176.600 0.048 0.000 1.007 300 E CA 0.660 57.097 56.400 0.062 0.000 0.849 300 E CB -0.360 29.368 29.700 0.047 0.000 0.774 300 E HN 0.368 nan 8.360 nan 0.000 0.506 301 D N 0.061 120.509 120.400 0.079 0.000 2.328 301 D HA 0.106 4.747 4.640 0.001 0.000 0.221 301 D C 0.480 176.766 176.300 -0.024 0.000 1.072 301 D CA 0.378 54.423 54.000 0.074 0.000 0.850 301 D CB 0.490 41.401 40.800 0.186 0.000 0.922 301 D HN 0.114 nan 8.370 nan 0.000 0.516 305 H N -0.815 116.987 119.070 -2.113 0.000 3.211 305 H HA -0.205 4.351 4.556 0.001 0.000 0.240 305 H C -0.138 174.867 175.328 -0.539 0.000 1.148 305 H CA 0.989 56.333 56.048 -1.175 0.000 1.160 305 H CB -1.279 28.132 29.762 -0.585 0.000 1.232 305 H HN 0.660 nan 8.280 nan 0.000 0.321 306 S N 0.348 115.800 115.700 -0.413 0.000 2.669 306 S HA 0.626 5.097 4.470 0.001 0.000 0.270 306 S C 1.138 175.821 174.600 0.139 0.000 1.225 306 S CA 0.048 58.197 58.200 -0.084 0.000 0.991 306 S CB 2.366 65.503 63.200 -0.105 0.000 0.987 306 S HN 1.185 nan 8.310 nan 0.000 0.552 307 G N 0.615 109.484 108.800 0.116 0.000 2.782 307 G HA2 -0.015 3.946 3.960 0.001 0.000 0.228 307 G HA3 -0.015 3.946 3.960 0.001 0.000 0.228 307 G C -0.879 174.129 174.900 0.180 0.000 1.372 307 G CA -0.187 45.013 45.100 0.167 0.000 0.862 307 G HN 0.855 nan 8.290 nan 0.000 0.547 314 N N 3.158 121.825 118.700 -0.055 0.000 2.417 314 N HA 0.564 5.305 4.740 0.001 0.000 0.300 314 N C -0.828 174.662 175.510 -0.033 0.000 1.102 314 N CA -0.450 52.617 53.050 0.027 0.000 0.886 314 N CB 1.474 39.826 38.487 -0.224 0.000 1.203 314 N HN 0.576 nan 8.380 nan 0.000 0.496 315 R N 0.139 120.729 120.500 0.149 0.000 2.741 315 R HA 0.460 4.801 4.340 0.001 0.000 0.276 315 R C -3.448 173.015 176.300 0.272 0.000 1.028 315 R CA -1.161 54.990 56.100 0.084 0.000 0.865 315 R CB 0.447 30.775 30.300 0.046 0.000 1.268 315 R HN 0.237 nan 8.270 nan 0.000 0.475 316 P HA 0.076 nan 4.420 nan 0.000 0.267 316 P C -2.256 175.097 177.300 0.088 0.000 1.201 316 P CA -0.616 62.633 63.100 0.247 0.000 0.775 316 P CB -0.299 31.503 31.700 0.171 0.000 0.854 317 P HA 0.146 nan 4.420 nan 0.000 0.269 317 P C -0.487 176.672 177.300 -0.235 0.000 1.209 317 P CA 0.488 63.500 63.100 -0.147 0.000 0.776 317 P CB 0.463 32.099 31.700 -0.106 0.000 0.876 318 I N 3.662 123.952 120.570 -0.467 0.000 2.466 318 I HA 0.367 4.538 4.170 0.001 0.000 0.289 318 I C 0.876 176.857 176.117 -0.228 0.000 1.026 318 I CA -1.022 60.051 61.300 -0.379 0.000 1.078 318 I CB 1.409 39.080 38.000 -0.548 0.000 1.249 318 I HN 0.313 nan 8.210 nan 0.000 0.429 324 Q N 0.414 120.187 119.800 -0.044 0.000 2.413 324 Q HA 0.688 5.028 4.340 0.001 0.000 0.276 324 Q C -1.242 174.745 176.000 -0.022 0.000 1.099 324 Q CA -0.359 55.429 55.803 -0.025 0.000 0.814 324 Q CB 2.079 30.814 28.738 -0.006 0.000 1.379 324 Q HN -0.006 nan 8.270 nan 0.000 0.436 325 T N 2.344 116.898 114.554 -0.000 0.000 2.841 325 T HA 0.335 4.686 4.350 0.001 0.000 0.283 325 T C -1.238 173.513 174.700 0.085 0.000 1.000 325 T CA -0.535 61.585 62.100 0.033 0.000 0.977 325 T CB 1.443 70.327 68.868 0.026 0.000 0.979 325 T HN 0.522 nan 8.240 nan 0.000 0.446 326 E N 2.138 122.389 120.200 0.085 0.000 2.158 326 E HA 0.301 4.652 4.350 0.001 0.000 0.271 326 E C -0.612 176.064 176.600 0.127 0.000 0.911 326 E CA -0.666 55.796 56.400 0.103 0.000 0.767 326 E CB 1.029 30.780 29.700 0.084 0.000 1.120 326 E HN 0.595 nan 8.360 nan 0.000 0.405 327 E N 4.802 125.084 120.200 0.136 0.000 2.259 327 E HA 0.242 4.593 4.350 0.001 0.000 0.281 327 E C -0.547 176.031 176.600 -0.036 0.000 1.027 327 E CA -0.567 55.829 56.400 -0.006 0.000 0.838 327 E CB 0.598 30.315 29.700 0.029 0.000 1.066 327 E HN 0.452 nan 8.360 nan 0.000 0.401 328 I N 4.397 124.894 120.570 -0.121 0.000 2.378 328 I HA 0.304 4.475 4.170 0.001 0.000 0.291 328 I C -0.453 175.610 176.117 -0.089 0.000 0.992 328 I CA -0.816 60.453 61.300 -0.052 0.000 1.154 328 I CB 1.274 39.247 38.000 -0.044 0.000 1.315 328 I HN 0.512 nan 8.210 nan 0.000 0.448 329 N N 7.318 125.992 118.700 -0.043 0.000 2.321 329 N HA 0.665 5.406 4.740 0.001 0.000 0.299 329 N C -0.729 174.729 175.510 -0.086 0.000 1.048 329 N CA -0.372 52.651 53.050 -0.043 0.000 0.836 329 N CB 3.027 41.517 38.487 0.003 0.000 1.269 329 N HN 0.445 nan 8.380 nan 0.000 0.486 330 I N 1.281 121.744 120.570 -0.177 0.000 2.828 330 I HA 0.455 4.626 4.170 0.001 0.000 0.302 330 I C -0.785 175.209 176.117 -0.206 0.000 1.101 330 I CA -0.767 60.307 61.300 -0.377 0.000 1.031 330 I CB 2.561 39.876 38.000 -1.141 0.000 1.231 330 I HN 0.128 nan 8.210 nan 0.000 0.427 331 L N 4.562 125.713 121.223 -0.119 0.000 2.381 331 L HA 0.541 4.882 4.340 0.001 0.000 0.274 331 L C -1.272 175.723 176.870 0.209 0.000 0.988 331 L CA -0.321 54.528 54.840 0.015 0.000 0.824 331 L CB 1.804 43.885 42.059 0.036 0.000 1.263 331 L HN 0.421 nan 8.230 nan 0.000 0.410 332 F N 1.182 121.107 119.950 -0.043 0.000 2.467 332 F HA 0.431 4.959 4.527 0.001 0.000 0.336 332 F C 0.223 175.900 175.800 -0.205 0.000 1.123 332 F CA -0.827 57.056 58.000 -0.195 0.000 0.964 332 F CB 2.558 41.408 39.000 -0.251 0.000 1.136 332 F HN 0.341 nan 8.300 nan 0.000 0.447 333 T N 4.397 118.864 114.554 -0.145 0.000 2.797 333 T HA 0.492 4.843 4.350 0.001 0.000 0.279 333 T C -0.562 173.962 174.700 -0.292 0.000 0.991 333 T CA -0.282 61.773 62.100 -0.075 0.000 0.979 333 T CB 1.020 69.883 68.868 -0.007 0.000 0.943 333 T HN 0.219 nan 8.240 nan 0.000 0.444 334 F N 0.000 119.938 119.950 -0.019 0.000 2.286 334 F HA 0.000 4.528 4.527 0.002 0.000 0.279 334 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 334 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574